# systems

unique_id: 441c5fe51e35ff0fb4480d142cfc4efd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 297.67226099967957, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ef4728616e949f4962d1c47471ec842e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 292.92554712295532, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: af4b9d1379686dd588fde516da6a15d1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 271.38375687599182, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8d8ff85e03b118a428a3a7170123848a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 266.44422197341919, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 80d02ac4c7ab9dd5d13f26ba174483c0
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 56.228670120239258, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 802c024752fcaa2f6ebefba4e41d59c7
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55.095462083816528, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 830ec73c5ebeb79b77f4d9770f588ba4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 54.346565008163452, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 52547296c457ab6abb6647a6e199b697
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 60.79198694229126, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a80b42c55b0ccfecdfc80baf183a9485
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 60.172312021255493, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6343fdeaa337dd32dcf71df5f15c7077
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 76.807416915893555, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: a35d413fa4e9236b48408b3bccaf6caa
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 81.4604811668396, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3f8bd9662e5e1f96c1c90b0af21fa93e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 80.773755788803101, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: d67db5b3e338161f47e9591535a8bd36
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 79.844645023345947, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: c603dd6bbe0e66fc3843a702ff84ff87
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 462 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55.794713020324707, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3ac84b92e5037dff6b358650fbf1bcfd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 13512.341696977615, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: d4d9e1ef468515663bcf92eb57be2c0e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27613.843850135803, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8424bfc886f2aa456a1a9fdfcdb07c4e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 25028.754865884781, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9e09abec050a71d6d20c8f8c328ca7e5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 513 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2569.642422914505, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 78594860dc3e3e90b6fed39496884ed7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 513 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 16589.011620998383, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: e70cb5459c924fcb8fd9dfc7f1a6f03c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17684.887409925461, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 203ef46eef4c152fbe41d6d8804baae8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 8277.5407209396362, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2ac9690cef30bdd138aa4c552b7e6a91
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 9196.2377600669861, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 22e1ef08dbc7a2d3db75a473f442ab31
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 528 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 29108.066212177277, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: c1e9d1d4195b2668bd480ac08c32bc7d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 528 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 36420.11331486702, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: dc8b25b099ef36d1cc9b2fa0ad0fc37e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 49001.800386190414, "x": 0.97999999999999998, "basis_threshold": 5.0000000000000002e-05}


unique_id: 2ccbdd96228f7e8a78d0c4fed9e868e4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 31427.979746818542, "x": 0.98999999999999999, "basis_threshold": 5.0000000000000002e-05}


unique_id: 61f0c1bf8a81fe4ad190200552d9e782
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["zora", "scalar", 9.9999999999999998e-13], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 72729.981871128082, "x": 1.0, "basis_threshold": 5.0000000000000002e-05}


unique_id: b8ff907cbbf36231c9d7a4b616965d51
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 481 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 14803.184300899506, "x": 1.01, "basis_threshold": 5.0000000000000002e-05}


unique_id: 4e7da731e7235cb4ef85a8da094c5894
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 481 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": 9.9999999999999998e-13, "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 116103.21892690659, "x": 1.02, "basis_threshold": 5.0000000000000002e-05}


unique_id: 9ca1967212151e765870aae91003cd1f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17.971294164657593, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 95750aa382710e555a1107729d10d576
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 9.8983039855957031, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 33e373ea663747b7091a4bacd823a8dc
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 16.16642689704895, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ea39cd9fb721ceca5356643b87f3bd06
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 54.016865968704224, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ad2ba20144e106a4d6ec850b0a17aeeb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.616600036621094, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: af2dba6406daf802c889838ca61ad489
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.272794961929321, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9db67dfef68cf613b8a1c77a1aa407b8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 51.876534223556519, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7c28c9bcf79fbcf218d5a1c0cf4703c9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 49.486107110977173, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5207ad4be8b5cc865ceae7e9b54abe99
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 48.23993992805481, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4db80d134e4cc5870a7d3497a5eb2596
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 210.2595579624176, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 590376aceb52b2ffeadc2e1121006abb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 47.113550901412964, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 93b7f5fe5986e793f3e6aca56e796376
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 265.973464012146, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: e808f1527eadbb1b2488469b13cb9d18
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 361.22098207473755, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 901c25d6dcf969ab50aea21f015d3bff
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 158.78664612770081, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 514d715e40b26a8c979876a0d6c0a80a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 71.257151126861572, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 86c3997751d195c25adcd0d3ada4f789
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 69.138826131820679, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b388f15b95c29758de2845ba47e0e75c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 154.02915501594543, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 877277525f2c4adce180b47fa507566b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 257.19318795204163, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: da03a00869d7173f6a1f9bd802676d3d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 66.507701873779297, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 583c6b6061fdbec99329ac61b05491b8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 64.117871046066284, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 19c71e35a66901be57cea41a75c57878
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 550.52220487594604, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 420ba34a857a51f8bf96b8e5cab246f7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 62.484375953674316, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: d87137f6e7b78588acaa1f711a74136a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 337.02163290977478, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4f7ee6d46fa8002eae3f6f494c2701cc
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 189.76278901100159, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ebabec550c5b1886bcdeb6b787162f4e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 723.20115494728088, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1ed66907ccb423fe7fe6e8116d84408f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 492.69690680503845, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: afb20eb82765fc34623f7ea1f0c6b589
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 250.06361818313599, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: eb8fb7af515deb49ab4c0502ea780595
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 135.66268515586853, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ce0a1fca3b2d246ef0ff131a3f3eb341
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 184.70915007591248, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2d9dd9594c0fd31c2d3ca108e58dc547
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 133.58040595054626, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b5092032d468845a7ae7f8464bd18343
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 119.44251394271851, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 858c6bc47a67a05d09f48303dca45b29
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 242.90021109580994, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ec0948a141366e9e4dc17052d5eb3b61
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 321.13395595550537, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ad0fae7f2e0c33c9d4c8a8e8df14a20c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 127.74560594558716, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9114bb326a00bb07a88fa70bb890a648
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 116.52102708816528, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3d7637aa8f7d9937107e51cb19be4418
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 531.76810693740845, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1263999a39efd6c37c358433c373966c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 122.00370597839355, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: f54c7643474991940a7d25a26491ba8a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 476.4563901424408, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: dbe2433d86b52c7140997e70e7249a37
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 112.40933895111084, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 17c70a26d8264da6edc9fea471bf73ae
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 236.91706705093384, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 752fd80d778aba7251e9f835869dfdc8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 115.95316600799561, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3cb37a8338a506f05c04662d77c3de0f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 302.58169603347778, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 960428933bf5242ea4a0e73dcbe924bf
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 108.83661985397339, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 98358a65d914c54df6457fc42bf0b66b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 701.11481499671936, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 12b5740a464bb78c74dc61f1e9fe687d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 182.38230180740356, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 39488ef3f03acf61f558d4f3ef40e01a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 103.78883910179138, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 47e0d6bae46f4e1f30627382200b7f69
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 435.26811695098877, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 23b9a68a5356949e7f03239581286518
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 142.8816249370575, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c2f79b49c948fe467e89b2a5063d1a92
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 178.56239604949951, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 27845db7ba15d26af1e7b62eeabe19a6
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 426.9331328868866, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 532da604d4f54dcc6059267fd118a803
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 332.09228301048279, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c8b1a066cc96dad084533f7a7a188d21
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 515.56208992004395, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a66b35ac319c96d8d2cb29fce420a98a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 137.97491598129272, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 92b50a52bf8ebd93090eeb460ad06d1c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 173.29784607887268, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: cc19d0c3aa73ca5181e6c2629585431e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 130.58547711372375, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a402c94a95caab856d55330dd70c4925
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 167.89431118965149, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3b5a80d2adf83f8b4d3d24d0a6cecbd7
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 385.04852795600891, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4c91ef10b5cd116a88f3da137dee7583
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 126.21091794967651, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2485ab57416073587ca333dd8758da13
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 621.94944620132446, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 34f9cdf15015829d580d006c3303be5b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 415.91399598121643, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 870011ddf53347f0f4e4e793c2160ade
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 120.15318298339844, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 778a56b0783b23d6f21f7702463215aa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 164.88344693183899, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2a514bf7f2ddef07108e71fe8ed455f5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 30.623044013977051, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: cabd3668deb635fb58837478a3ec5d34
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 42.718611001968384, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 153d93837e806f1c22e3b5b126c2dc17
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 415 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 496.59842491149902, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 462efab3ffa5b7d8071200f2f9e26e45
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 28.578546047210693, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ae8672234d7201bf27bbcdb00a7e8caa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27.849169015884399, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 54544ccd228c52a3fd9665b9a447f843
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 39.985657930374146, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 788518d3422e1d740d05335776bbdb6f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27.780401945114136, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1e8828e7e7d4a20ca52a20b4224bdc90
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 38.418262004852295, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 66bd871ed9a532bcddcfd063c0855d13
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 599.91727781295776, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 46c92aac588d205b92ec49b6bee63a66
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 26.843319892883301, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1cc47bd4c0a894ca27308417ae0618e2
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 305.46155405044556, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 76999be96cad1ca6153880dd363569d7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 36.760117053985596, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 419ebb26059b77b36cc5597da32cea97
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 35.447919130325317, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 34945184ff5e19072aad2c8bde3d952b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 403.8894989490509, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: b95279a2b97d0b64b0cf649879d65e8d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1196.5249350070953, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8ba38e9598306910216b25f0d0306f27
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 297.10153698921204, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 56bc7b216a077876c8ccda793c164c67
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 339.82087016105652, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ae281dec67b762ca2e37808f95f0b3b6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 598.39505505561829, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9518a7a86a466f185d2de2c73295e68f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 415 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 482.42443799972534, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 81ec637ce533568d9c23c139a740ad74
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 514.17283701896667, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7cf4067383ba5b1d64a22df05469a84c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 588.54118013381958, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2732f647f3888fc0f08a83c20007f423
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 319.26467704772949, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3f272b5744a63105ffa1537362ed4a13
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 318.06094908714294, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ed643d5f5943569434ccbdea71579d36
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 525.5337381362915, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3f039eb0e187990aa365e34b738cd0a4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 298.87554502487183, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: cc4dce1ccff79b550f975d2c7e676d94
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 388.38440203666687, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5f139c4272e4ed746004e5532fe53335
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 572.66569709777832, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ab729bba0f741e3bf97b612365b55dc6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 285.24155592918396, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a986d8c9f9c105d1b602a4b5387f413d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1046.2248129844666, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: e46acdd4b7ef3cf1f9da39c1412c3f72
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 371.56266784667969, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7c9c3ad882efdbb6cdf30e9787eca48e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1153.8580780029297, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2286bf8ae28575281ab67643162b16c2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 272.59156680107117, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 80cb125536f111ff51e89698f2402b3d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 554.83779811859131, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6c3e042c50fc8ca979e95115f2ca017c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 388.38187098503113, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1badd6b25e673de30268a79a16cd55f0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 376.18093109130859, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 139459b23a0578bd8ead4f57d769e185
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 546.3991379737854, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ec5276e23b490bcb6bf71df330beb31b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1141.0259799957275, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6beb2b5d62a7889fdb6a0e9a279e1d76
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1033.7086329460144, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a21271c00e56eb7882afe9cfe6490159
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5634.1335780620575, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 36785642260df831d6e7e708c81b2855
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 996.1671941280365, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5a87676b81d880bb78cee22b7e424558
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1207.3301041126251, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3a557015e3bf3d6a0542cc430ac1951c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3720.5219960212708, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f9be6bca484b0b849b4b32b6361c8b17
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 693.70305395126343, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: feb507023abe2f07146a1dd94a407f98
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 968.3664071559906, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c2a30f282c7b184fd1d0b184e89dd4b0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1125.2711460590363, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6d4e1e017f4f43d5a45935a5eeeb8dd8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 438.4654700756073, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8ae85b4fd82e199f7a70b10c20838fed
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 598.51923298835754, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5c425cc67ffc51c68d3ecb3c4fab9ac1
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 421.32505106925964, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a73d3c602ea78393b76f9bb2093c9591
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 563.91160297393799, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 248ce62460939f0b7b1002da624a45ce
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 911.243497133255, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 10971de5c1f79b15cd392d9faaa448da
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 416.61297607421875, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1d556f698b533f05f06b85fd85295707
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3621.1102950572968, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c65732c5fdbbedca3483e61ba68da225
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 541.42231106758118, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e9d9d16fa0e89fc4e92fb006ccb3ac27
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 399.56428790092468, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d2a4cc51c8e4da1a51f55ccbeb3e87c9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 400.02546691894531, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: b650b276339b379fb87c36de3567c494
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 520.20239591598511, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3138f8ae7224a04f2b7f84c8b4ba44dd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 302.30337476730347, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9c87c5774921547c23efabcfed3313c8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2896.0742878913879, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b65814ac0fba4ebf20b1c7e19e2e13f3
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1399.3262047767639, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: e49a6de36e480246083f344433777ee4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 362.15704298019409, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 52cc422fb0c18d3f3e7861b23af57d2a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 801.274493932724, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 77dd1db5bd7de896555e878c3042cde3
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 343.91754412651062, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ee585adf781192da4452c631884563ee
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3593.1955370903015, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: efe5674cf6777e97edc4eae861e8b93a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 336.21022081375122, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: cf60b8739fa4a4f08798c270dd8320c6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 721.58153796195984, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: f2a1f84ece2f21c65aacdfb898814a80
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 325.3444139957428, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7022d56bd7504fcf979521af72a94152
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 62.167988061904907, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 51edc8ce799f877b2a50afd90ce5292e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 60.932313919067383, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8d3f279e3080ab4bb5237df290d31eb3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 58.802757024765015, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 59f34188f0279d47af0dd92fe63e9d10
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1347.8575530052185, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a9e479289826fa839791f797469edbe7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 58.204222917556763, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 79f85b6750d5f29bfae9e598199537e5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 57.577276945114136, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5b5a5e204b069927f376247978f4a3f1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 42.612421989440918, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 48c8edc817dd5e868eee5cb666e701ce
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 31.688339948654175, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: c8172b42c9c2bb2ce8ccedb5685a2bad
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 35.699445962905884, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c3890202c13fc364545a297f68a5363b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 30.092200040817261, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e85ff24a0c9d0c3ed77d14d6fe6b6933
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 28.516523122787476, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 89106adc5988842ced9ae7be7f8d9b13
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 704.84982895851135, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: de2a4c248e6354cf2d6b4a5e6f0c6719
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 190.4158501625061, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: acd94ba4fe62fa70becc8eb03930020f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5429.8542051315308, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d41200f942581a5bec00daf38452a032
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 180.7263240814209, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b2ab8a1372e53973acf9525f91708e4a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 172.59007596969604, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1869a5cd2bc62408ac772162471b0478
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3456.4760398864746, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b2a7d277172545c697bda17e2bcb3020
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 188.55253100395203, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 71627616302dc8c276ee7d4b1a9d738f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 685.79902195930481, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d635bdaaf42140232361bf6459cec05c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 181.68274688720703, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4c931c4a1be7b6920e02929ce5b41178
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2656.8647100925446, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 824eef7efdcbd5cf5ac4a848f262cad5
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1317.2185580730438, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 792188e930ab1cad28a5eaf8db8657f8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 233.92819809913635, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5fd8f1db084d79e06ff18949bfe297de
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 205.52208399772644, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a2ef889aaf30155260470b660c060295
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 677.66394305229187, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: df58d2224a28ca3fb6e2f8f22eb7ad53
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 220.59743714332581, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9cde57f0ea6390eaa6daa68f4fd61f19
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 214.05948185920715, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: c37f4a87f41a7dcecd9245f034086f0d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 226.74927997589111, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: a21104fe07088d1d7f71980616049f2f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1277.0344350337982, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2210d660299bd69686e18531b862ae86
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3469.3062200546265, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 437d09545f999ae414764404c0fd7861
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 929.83250403404236, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 50bcfd678780cf76fca290c030ee50f5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 779.162761926651, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: fcf13dddeefa1409bb5322585e7dc18e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2398.6390111446381, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6448e2a68590547e5b1171651171ec58
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1234.8220689296722, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: de6cdc312eb001e6b6f30d551f91a2eb
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2905.9881021976471, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 21badb1960e0b2d3b827accb86c7d27b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 698.90273904800415, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bf047fb716ddae00370bba6c437958bb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2056.8244957923889, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: dd13c1036546fa179b3570af26eef4c7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 634.10118007659912, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4b728b03edf94f8cebee96c32303e55b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4874.5427091121674, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6a6b7c23e44e590a39f2fe33eda0d5bb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 608.32110190391541, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: deea14ff55313cdc19ba46e2d180cfb7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1535.8469550609589, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 34f5e75a07ece052461ff234d4a4af55
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3240.9134149551392, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 49f0594ca484400f49b22bff3cea7b00
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2338.8079130649567, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: b3edc1e86b102b8304ef09fcab3218c1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2498.3719210624695, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4fabcca2606653ebc306e735217f1411
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3018.1967520713806, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: cf7a99d435256a748a9d89abd000771e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1379.1848938465118, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8b6820e5e36e19e0862d5f66b4252b13
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1976.1218249797821, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 575978c0111e2e99cd334f52d56b5e34
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1316.6436841487885, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8ca212c4068d8334ae2b677469e3d7a4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3135.3128061294556, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d4969aa6575c5fdda0d670059b5e583e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1268.2039630413055, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: a3d5c2f173fe65d1c65d46a72362fb5e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3038.1302540302277, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: dedd020bfa14bb59741b479648d9fc94
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4717.5890209674835, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7da5b3577c6764dd6a311c39221848e1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2137.8552651405334, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 12e3f51748b403277cb0baf21ba1f888
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2543.2154588699341, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 37c746c767367d8c688711e9db82f28f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1519.9725601673126, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e69806511f7f3d368917d6c012dc0ff8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1880.2822229862213, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 414b34a17a1ac33a70d96d69ba1146b9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2527.516597032547, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 42685c31072e09f3ff30386e337cb0bc
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 583.0680251121521, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9415e0e5d0345db29840fb24b812c858
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4578.2107028961182, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 23927b137aeaa47ab146beb264f63b58
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 563.21201300621033, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: bd6492e5a9fb79febfabe5002c38dbc0
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 407.42882204055786, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: a8cd3cd0b0c89994634e64681f038df9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 359.60615301132202, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: eb5cd42d3dbe1dd4e19889205a01f824
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 537.12380814552307, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: e028a15c1dc312f7c9aa476f220fb274
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 377.90269088745117, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: dbe04f43e3fc43b30500399d72d3d694
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 518.18224692344666, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b436fb08012ed9795d6f2d70fb5850cb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 369.99560809135437, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 184cfac8972972589cda83d635ba07a6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2372.1421549320221, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 25c031ab48b1a8946558ba6d33842dd1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 352.24330902099609, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 505b73c35b870e495e8059de6e43948d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 502.5690450668335, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8cc9755920dab11de0a01be6c458f4ea
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 420.89954280853271, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 99e7ab6ad47970e5517046194d2c7dfe
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 436.84318900108337, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: f01fc4662c3a25631abe3e93db857e7f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 394.94528484344482, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5ab62207a2ad7a93df3e0e0d7ef824b1
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1224.5628139972687, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9fcbab8da3b4cc14e190dc8ab76a58ae
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 378.94741797447205, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7b513be7e79afce833ccf2cd414005a8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 341.37352609634399, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7578a0c10f5f4cb795771e7818cd0f03
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2007.7350549697876, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c8615bbe87209619365d5a268ecfd4cc
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 8700.3757150173187, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: e935cb7a8916f327f096dbbb2ea8eb28
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 429.03842997550964, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ff73bb81ce6e39242281db07dc0d4679
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1191.2371218204498, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5445f28c0c70ea9de5969e5c32bfb1b4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 419.40224504470825, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d36f723a6d55bba42577eb77dd05d598
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 418.97466588020325, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2be3e077acd059c3431627373bb0251c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 409.40516805648804, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: cf47e0ec7e384e7750ea57655ed7d8ab
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1156.1112999916077, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: f25969ad90005b0ce40dad59e697d760
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1767.440572977066, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ee5c137a51051019222b32460b35f5e8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 402.17423105239868, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2d704c5c63de5a61edf9878b77c79aaa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1128.8841001987457, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4a76657d654de59b5eb0c8eecf50e306
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1450.3517320156097, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 510804a0f7543a8040375472c0934d1c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 69.825532913208008, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5903a0e66e8c3cf88595f8f15c608a9f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.708247184753418, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2c85b33ed1ba6cbadb0d0820f8723d72
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.074056148529053, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 693e6d69fa9b9234148dc3d4512f261e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.882755994796753, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a31002c74fa00ce9615cbe7a54242a97
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.429231882095337, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ab6e8dc67d98af407b765159bbd4ee01
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 73.378138065338135, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ea842a1b326589038b9f3df1c7e6d462
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 71.949517011642456, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d27f378d34e2eadb632d83fd4996a60d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 70.330623149871826, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bb6ab2fc90043a8bf8bf2e783c6dc48f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.44110894203186, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 120d4979f756cdc3aab3189106c60f23
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1110.8226399421692, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3ea8e2606a36e7b575a1ab099e36f072
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 66.224830865859985, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 52bd755c7bac8cd39ba9948b376a5288
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1072.6478140354156, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: a0e6a2c3ce0678db365aab2ef29f4e36
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 966.31503081321716, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e9687f6abccaefd202d114e87e6011a3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 6678.0940799713135, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 65a7757661bbe078bbdff77902f3437e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 929.62848496437073, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7a4b92b505acfbbae8230e3055419cc9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 904.11288285255432, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 995092263b0053e39d8a66259a850b8c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 789.55745410919189, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1ddc1d81499870a506dd657df1302a01
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1618.4385509490967, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: e8d2d3336604415b79ceeafc3bbc77c6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1736.7721831798553, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 79b43258c487f5c6e99124e71246fad4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1597.454295873642, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ddf52ed97797377ec14b064f82bfa50b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5934.5047709941864, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bba89935b7c6f90e9ad58a539529e039
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1340.3736479282379, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c8ebbbe0762d371c7b6ba4865e588bd9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1781.4194691181183, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a256aa07d5805f76dea7a85bd45f842f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1154.4861159324646, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e019ffc211688e6b5fa8f3ea4f19b2b1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1669.579470872879, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 214f7ca88cd4715c3f5048768bb6d22a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1100.5370359420776, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: e8a9f0281f9fafcd37b2832d7ebbf529
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1573.1836371421814, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 28334c3540c4cc59ea8096a9e3fd84df
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5202.7708070278168, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b7d3742643a1f4d22644410cc2237b6e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1408.2677118778229, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: da369a83a5d653e3712d4cce49d8418b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2852.8404259681702, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5b32e70ec606426f6702e5c7793cd4ad
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3335.9415411949158, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 36deb30330bec0c352be77d149108a42
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5100.7424969673157, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 13adc79d75d3d5f7f3cac33ac1979fc1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3091.6665720939636, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: d44ef0b215c5953d3184a952cb53a7e8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3019.1691131591797, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f1fe7bba5030413cfa812deb6eb27f02
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2806.1717329025269, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2979052bd2c0c7a9bdc2c23c53432168
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2747.2496709823608, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 23a1c33ed6992f2e854a2264e1184b5f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Re", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11175.955296039581, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f8ca31ee15043ad76f12d3284d46cc8f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2862.6939389705658, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c9896790691c91fea472668dbaac9c2b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2649.5620119571686, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 55f793060f81791d05b314d6afe88902
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Re", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4314.7572519779205, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9342ac1c571aa87bf17f48f140831f89
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2545.0267310142517, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b9605aa8a98bba98e86a9b5c865072d1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2439.7229619026184, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 87e3f5c4c6d1876cd7e3ff823728e851
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 420.84106492996216, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 88ef74cda4643f1db7d473b70ea3d969
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 440.21808099746704, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 440c7b4273ed40c22bd256788da66670
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 394.5180549621582, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: fd9836a057370df01698fb2e6be2a082
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 349.73971605300903, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1646b221cf0026f8589f9a135b84ecfc
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Re", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17436.802499055862, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 44d3fc585408d71b4fdbdf7921eb7b8a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hg", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 368.8229820728302, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 61505e97a18dd7278763790fb9d20245
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 358.67961096763611, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9430e97af508c4cda35668cd5033c641
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 345.05245304107666, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8683ed11cb39664cef6b701cd671eddc
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 340.65358185768127, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bf83c05d519cbdeb4c248c4614f74f8c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 326.59642887115479, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e3f4d4eed51bb60a94bf2ef0dd852cfb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 976.83370184898376, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 23360bf56fb7e0a621348852f2fd52f0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tl", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 263.36794400215149, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3d0bcf0abd6858cc01663c76b1520b10
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 735.27607607841492, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1bac8e8f407ef8de324eac070aa2f857
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 863.23125982284546, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: b27eb81fa0641e7924ca5b3d0a53ed4e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Bi", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1629.4225590229034, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: dc476b55e20c12bf6e03237e298abb22
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 841.72307991981506, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1ab6c3248b536169d6386190bc75cc7c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Bi", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1600.7424778938293, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 383154b3728165a0248dbe4bebb23601
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pb", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 823.81201505661011, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5e5ba8c4c8ea734c065bf914a8d8f65c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Bi", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1698.4105031490326, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9958bb9a657a09914bc17bb4644155a3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Bi", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1542.5799009799957, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e1a7dde29447c07b8519237d8a921c51
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15418.01579284668, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 20caed728ba8982c7665c03c59aefdbd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 362 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Bi", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1515.1114680767059, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4e81cca9c295fd4ec7889b38df9db25a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Re", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 10215.812705039978, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8a562190ee769ba57f4f9abf35cb14ae
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Re", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 6386.6806519031525, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ead5d6ab0517816359fa8b49fbab5eee
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 35619.147904872894, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4a416c9f1b9ca6eba04e50ad20e8d210
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 23209.260385990143, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: eaee781c8521344a50ca46615c7cfe7e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 22056.219260931015, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c2f4d86c1b376f2a8ad4efc5c2208c54
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 84983.707415103912, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c820cfddf9821e94734306feb1f7824f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 30283.918954133987, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d7d7addd775c2010dec5d2c975f62bfd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68980.554007053375, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2e3a8ce09ac1c364ab112e3171c81115
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27341.623862028122, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: bdf87422ba897cfbb25e2d9ad8727959
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55192.421272039413, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bbed33de71175966bd954fbfbb6d6ca0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 90646.201569080353, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6dbca700c0a6c6674d2fbb2859786789
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17805.647567033768, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ad3a29f18128399e04bf6e98c35224c5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15727.794283866882, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7ed8b27c5d72e28404c2a90687b5aad3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 83982.487410068512, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ec22f1529cd02c360ace421069148547
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 34490.798580884933, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: f8b0e2a73b176352066bba95ae7d372e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 363 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 29586.814130067825, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: bce554c0f15f89db9a44b2d13e4a4a3f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [46, 46, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 1.2, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Co", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 24728.991103887558, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1ab69c45eaf4d2e2f8658332f8a89a22
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [46, 46, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 1.2, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Co", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 21251.686346054077, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6f374d28450bf5b73e06b8879ef24ada
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.59999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ni", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 51639.107835054398, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: b4010fb0c78ac8252fe22c9fed8cf684
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [46, 46, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 1.2, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Co", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 18984.764783859253, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: db99696c8032649994fead58510a895b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 497 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Co", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55682.95801115036, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 18b5bcd77d3340578b5c623cecacc668
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 497 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Co", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15089.854968070984, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9a906304fb876d80ddecfeff414c4905
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 941.73405599594116, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: a729a6860af65ee790195b6624bdf92f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 812.24072980880737, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b1bbe6da1c8796486e57bf82cce23821
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 795.51769590377808, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4ea59b7408d81fc9663161ebe7158a0d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1028.3256521224976, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 10914611ef71446143261dfa3c125663
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 834.53259110450745, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 489e9d4cae55caeb4a08ad372587916c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1486.1133170127869, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c4b88e7f2d9de8ea5410d3b0f51060e8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1619.5469810962677, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3bae724767aac2e5842941ca03b3fc94
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 862.67043995857239, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4023bce427be6ff4cafc7cae0b75693e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 881.00800013542175, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 404fdd1c53e2aa0c36a62a775ab20d91
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 854.80470204353333, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2bf6f9bf19511bf4e3ee26b0c8d2dfc4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5953.4761531352997, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3535ef311887bf559448c3e2b0e460af
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3153.2912640571594, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1259d1d3f32c973faa1b0e9ffdcb2a75
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2378.682963848114, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 587d0880e9f514e7ee398ab67a02785b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2190.0530529022217, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2073bfa00b138a4a91600e936c7d6656
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1526.0046980381012, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5db6713e9bebfabdcebcf604ea98f67a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 271.37209987640381, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: d699f4be2d1934791cf6a8bfe07228ab
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 235.9569890499115, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: c03faded7634fa8851a9568a310f3b7a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 231.44548797607422, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bce97592e0155da790771e2e9d9660a9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.59999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ni", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 110287.71867513657, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a4a88b1dbf88373c7dcd246ac0461978
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 213.51439690589905, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5ab12113b4a2c66e23aa8209c32dc80c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 210.34605693817139, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2fbbfafd16ef35591e762e1233357bdd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 180.42353487014771, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: df95b97a273d7b370cc96314dae02fb1
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 156.68113303184509, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e6fd5341d40addcbb7b6517d3fc593f3
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 147.05115294456482, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 54c141631a4c95d4119f5b687d242885
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 106.98920392990112, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a0316dc1bd896fdbf59875500bda8c83
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 124.50454497337341, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8ee5e3f03f2b450d8de371a5e9bc3be3
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 48.988833904266357, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 51c8aff8ddaf94573860af0f00918d5c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 46.659150123596191, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9f8a776980dbd5f46bacba6fadc88047
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 45.772156953811646, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a6b9a2d78684a58c5551a17522c1663f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 45.414503812789917, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e17dce459903e8532d808eec61b22b90
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Po", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 51.442878007888794, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 39dfee7837a18c7ac278030ca7d7b4ab
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 56.425561904907227, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3caa4e083c4d1fb42c6c0951d233914a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55.926668167114258, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: acb4dbc099de7d0882ec3f535523ca9c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 55.047089815139771, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c4f3897386264d215c707af485f81491
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 54.805917978286743, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5f5ceb1357c3d379819c192ef331b00b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 445 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 53.771183013916016, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6e8b07bb8254394a5e8a715bd6598262
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.0050000000000000001, "sc_iter_limit": 2000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 0.59999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ni", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 114953.74132704735, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2b6a796c4d2890f003939346d5c4035c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 513 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ni", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 96345.505957126617, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b1de2b7e6b9a588e8de098779c7d81dd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 513 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ni", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 70982.129425048828, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 50b9b4f985a966c0d59a0175d48fb7d5
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.002, "sc_iter_limit": 6000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 324233.17506599426, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: bf179d570d3e2db625df4a2466c074c6
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.002, "sc_iter_limit": 6000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 126478.27756404877, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: f48236311fd349885c8dcb4536c11d14
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.002, "sc_iter_limit": 6000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 228429.41760015488, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a7cd92d1591553a5c5d158511597ad99
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 496 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 271735.52326202393, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7511a9f1ae5c4a5a945ff66e1f477fba
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 496 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 255704.79633903503, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c4ed1f30e9dd36ca64444623b54b2806
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 196652.62237715721, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5e6b96404d9c4469f63cbeb7ec1272cd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 38000.821833133698, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: bb2d16893b92329e57147c62fb62387d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "sc_iter_limit": 9000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.00050000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11685.434320926666, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1780023ff0a8a4669ca5c98dbcf5e4aa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 465 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1910.534786939621, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a305a2eef540e1d7c5d034c13ee69370
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 465 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11030.40490603447, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6c97cc6ff30f069d23628318f9faba45
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 15000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 35225.630203008652, "x": 0.97999999999999998, "basis_threshold": 5.0000000000000002e-05}


unique_id: e2537a77a0e0776405c2d3b251c58e4e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 15000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 31064.442113876343, "x": 0.98999999999999999, "basis_threshold": 5.0000000000000002e-05}


unique_id: 32007b655bc13c4c0d8302aaaf9b18fc
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "sc_iter_limit": 15000, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 5.0000000000000002e-05, "sc_accuracy_eev": 0.0050000000000000001, "override_relativity": true, "xc": "pbe", "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/tier2", "sc_accuracy_rho": 0.0025000000000000001}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 90334.686460971832, "x": 1.0, "basis_threshold": 5.0000000000000002e-05}


unique_id: 996540c5c45b78067cfe4eca9b320176
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 465 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 102804.49469709396, "x": 1.01, "basis_threshold": 5.0000000000000002e-05}


unique_id: 4ad8759d590ddfd6bbc49d1464803331
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 465 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mn", "basis": "tier2", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 193423.30225396156, "x": 1.02, "basis_threshold": 5.0000000000000002e-05}


unique_id: 11e0708f0cb9ccb35d41cb789260b6c0
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 133.96600413322449, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9f942bc8b94d7fdc04910445df56b942
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 129.40459299087524, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b1c26d5dfee242f33d61cccc27b6696c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 124.98014116287231, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: eed0825828be7dafeacc9bac3459b9c9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 120.34495615959167, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4aad38e457df093a6e4edae970196ded
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "H", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 118.16696906089783, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 97710734401847ee6232b94b21eb95c9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 38.142545938491821, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ebca1f27914826388a5bc8846b3f7271
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 19.301836013793945, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 76e07b969e86bbfa3d8de494ad78d38b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [40, 40, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 35.813443899154663, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c4a2a0c37339a0aa62b9cb6dcce48046
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 33.821639060974121, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 89bea0445dcb60a0f53c17d74f047c81
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "He", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 33.206727027893066, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2e128cf54185cef956ce0efef13c02fd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 505.40906310081482, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3a34b5fba6fcf3e60793f798eed3a107
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 381.27992081642151, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e9c9fd7f3c90f0d0740df7912a4ada19
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 38], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 371.49296307563782, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: df4e4c65c151fc4ae38b237610e6cc43
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 454.50896120071411, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: f5244ec6ebc89b8f5cf557fbe380350d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Li", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 452.60251498222351, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8eb054ae71915235df25c3299d729a7d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 820.15742182731628, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: bfef06b1254fde8fb9536ffdee131bfb
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 761.00914096832275, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e4be9db376d0f3d9e079f166808bdb59
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [52, 52, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 731.00035381317139, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7939d8652a88a39d1718bd8d06168526
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 676.85455703735352, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b5e1a7f728fd32e85b0a71da05c1fd87
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 265.72967195510864, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1334402354151db7b905d6701fc46f0a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 258.33345723152161, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5be540fe7e0ce870c5719a300d0932c4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Be", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 741.38690519332886, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: f7e1bfa303b9c456d508190f40ad6ed0
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 729.17487716674805, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: afd700b343ad3bfeaeddff663a01869c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 16, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 249.34576892852783, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ad2a56739af20ef288fcf36434df240a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 243.0287389755249, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d3dccb7b5f301d15bc04564db23452f5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "N", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 236.74937796592712, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 58e472bd391fbbf6ac7e93a857184c66
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 77.7221839427948, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 933cbc23b0cd26aca9879b70f677da7e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 74.735482931137085, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ded3e7c196fce7a19aefd8ce1dd4553e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 702.02034997940063, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d748b112a04a5e9c074030f98e1d1432
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 22, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 73.504484891891479, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 79d576d98cd6cdb568c102fc90e4b85a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 72.246977090835571, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 26e2da81a2d3b5db04843dfb4de6b6a9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ne", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.440970897674561, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7e0ee995af37e786ae96ac39146a497d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 33.431646108627319, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 718c5ad41debcc72fa3ce3bd058d8bba
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 32.520654201507568, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 428597cdd6081fdea1717b4f48e9ab09
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 32], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 31.659780979156494, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 910e96aebc5537a1ea507139885336ee
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 30.706674098968506, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b644647a5b0f46dadc9b2b744dbe32c6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Na", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 29.598008155822754, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4fb7e9b231a130a8e8d63ae87756a8ef
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 28.561249971389771, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: df19629e6799622af7eb02226de90f43
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27.987975120544434, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 11b0c9808deb1d41da568424db8018f7
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 27.218631982803345, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: e067fade5a6f2cab1d2ae6a03392d67c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 26.473254919052124, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: af9a566227a8a17e365c30981a3cda17
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mg", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 25.79259181022644, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: fde87858bc85f2806298a63e70b35f66
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1367.0515909194946, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: eea6f24998cea2a09c533975c1a9c291
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [48, 48, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 621.67145109176636, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6e0de8a682ad3cdf58fa785fc00248fd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1523.8552539348602, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: cb7999f98257d116680008427b1b7d19
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 303.5891261100769, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8ca9be2ae4aafe39816a0353fc71f19c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 262.15729308128357, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 672db8ef48e37bcfdee26de916e97d12
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 596.7259738445282, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6a487074e9429127f9cd8967d396b502
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [24, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 250.83810806274414, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 27edbe9c4a5dff86139666a63574ba8a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 243.57511496543884, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: c6f9c84275948cfdcc84729b2bdd713d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "C", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 525.26672601699829, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9fc48318e759df66debe6ac66b077af3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Al", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 260.25166296958923, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6d277103c7184e415684705beb159ee5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 148.11600494384766, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 34557c9aabf205492c334b1002e6c27e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1330.3166949748993, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6e266437f27a60d0577a7ae4d945185c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 144.16810011863708, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2d1eaf49a1e2d5ffa8e7ce1440ac19ee
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 141.32988810539246, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1d2197bacc91a921fcc56b5e6308fc4b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1469.3538181781769, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b24d2461dc4f4cfa3f5e4a28655622c0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 136.2459819316864, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: e1b2bd3c06112a62ff5836188c54b4ab
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 512.26040697097778, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c90a0bdce1add9b3b02b21cb8e4c9f50
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Si", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 130.08681106567383, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: fb303a49ec8f4b97502ca310bc301139
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 82.415714979171753, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6f46a0575e85974c73f874ea07cd57b3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.408329010009766, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b25f13ed13b123ad6cb1995eb453e8c9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 73.854734897613525, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: df7c802fd4d8a660146916a90ea5ec82
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 70.655505895614624, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6368c81e42a8166265e401ca21db5c83
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 493.53735589981079, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e152a1a8bfc27195b45c8925bbf85e52
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "S", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.990519046783447, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 27b7923d56237194b5f5b7f3d04313aa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 12.049102067947388, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 23078a4bac7824d97fe61bc4d6fdc4ca
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11.574660062789917, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 425080241020c880d3112aaacae81204
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11.946950912475586, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4024fe0f662434aef9d75163af89d246
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11.1962571144104, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5189ef5f740973241749800bc38077d4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ar", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 11.148774862289429, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: a30888e15dafd98d3ff3fd44ca89b3d6
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 16.097285032272339, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 733f3d68daec61e5d526806fb58593be
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.835220098495483, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 87f26a3ef69b4ce2b0a4cf1220b8903f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [20, 20, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 14.63963794708252, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5a70d432d40d495e8d2d15ed7e3087b3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 14.078418970108032, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: fe9143efdeb254a8ad37dbbbad8adeba
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "K", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 13.89105486869812, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 392743be58d879bf04cb88d40dd54668
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 63.25029993057251, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9f1faf3dc40830b7d9cc99457cd18107
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 59.760449886322021, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a85b7a4d09785100747668cc278ec176
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [18, 18, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 57.109483957290649, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7b58f5ae6b7627020d6f17a23307531d
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [16, 28, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1198.5700309276581, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: d862dd8160a98a9ff7667f84dab59b8f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 54.305768013000488, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 35e5fe497f1c3b3b930be4b12d22edd1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ca", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 53.220520973205566, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2d759602cb1eb12cfa3bdd5499901a10
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 717.41428303718567, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ce7365cea3c360c33a44a390a76eb006
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 8, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 475.18828892707825, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 19f99d120551187307cbe7eea7b3330e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 108.85434293746948, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 77b2babcdc2c2d18fedd3075d113357e
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 104.10287189483643, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9bfa6517227757cf67d3d3fa2c64d4dd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 100.20701789855957, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 66965ca67f33a64592fa18441138945f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 24, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1416.9366750717163, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8bf4ad14816004a553f9f63312e38375
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 94.590662002563477, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6b23eb845c2f3032d597e9b13261ec2f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 369 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 458.24197697639465, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ec5d8364f364f6135fb42a88cbcdd123
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 111.16586589813232, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 739624638bb43e837884223f7640dbbf
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 696.63694787025452, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ccf86305fe0c9f9e6421dcdd44b47e4e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 211.21520900726318, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ed4c81b554aaf34c05296a18047e41d7
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5582.9710299968719, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6815a4076d92e975e7ee879cb22b35ff
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 369 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "P", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 445.34863519668579, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: f5efe16591950c6880bf0e1f937b1507
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 265.34334897994995, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: c368cc383b0a8f9f1f54f4dc65fe61c3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1176.7306480407715, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ed0b8428c7b55144b51f960a188f10da
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 258.27564191818237, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 142670599d6d149804819ed48c648c3a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 338.94937014579773, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4a5e519368d22fa742ac85fe7dab24f8
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 24, 12], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 682.91870403289795, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ac3067a22590a40720447b3985bff8f9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 246.08706521987915, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: bb0867e88de4607de5a0e77c67a46639
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 323.76317310333252, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2394db077710efeec50ad737c152551e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 422 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1361.2619409561157, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ca3c4c6ee86087c2f6277f5f640d4250
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ti", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 218.88502502441406, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: cdd13af92c2c00859610aa5525504b1a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [34, 34, 34], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 291.78314614295959, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 88b01912dbab9d846c7400f019fd5a63
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 666.93635511398315, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 33aaa9a2e8994b78c3fff6cc9ff40a69
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 277.61803603172302, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: fc180761bdbb3b3de9f8a8ff60ca2fab
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "F", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1147.1980760097504, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c5cdbc91e972093c486f7477aed66f69
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "V", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 269.0464038848877, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5d38f08eecbf8007b8f1379e1cd49677
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cl", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 651.62584495544434, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 35caf99a62b33a465b3558e6e9916ce1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 422 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "O", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1330.4233491420746, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3f3c531514605f1583c8da88aeed27b4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1573.2627058029175, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: b7fdb4cdd2d5e5037b0f4dcd8962a521
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4387.4590311050415, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: b46b6ec2eef7096d7e262d5f02f07647
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5362.0618381500244, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: abdba0f8b833e5e1ac2c34272b461ffa
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3718.1651940345764, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 77d2c8871cbe03c2263c08e15d61408a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 3988.8135671615601, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1c94ca34b43cdf96e5a06588d831631b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 2.2999999999999998, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2598.5679800510406, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 282872b6b8c8e7c8b65dc70f038499b2
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4808.5890429019928, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3773364e22d6864a4996c2dee06cc263
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [36, 36, 36], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "default_initial_moment": 0.0, "spin": "collinear", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2439.3710160255432, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4090383b3d54730e8a9d4187300d25ad
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 422 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1217.3161199092865, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d130f600b235363c50bece1f9057e900
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 422 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1346.1402258872986, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ce76366a74ef9c92cfafc87de5059f3d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 437 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 5234.0642671585083, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 367bd7191ae30746125cd9bd94f95dec
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4681.6132299900055, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 865ed7e2729323925ea0f21786418fdb
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 678.12884902954102, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5639caeb670eae2213df308610b85a4c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 641.32615900039673, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: cf8a5b0d5c8785ba43c95585fa9fecae
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [28, 28, 28], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 607.71056294441223, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4b0221a38f426907cb14530f5047e008
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 573.86804509162903, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: fe14e390deb7ac4a3c54bf233e775f03
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 437 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Fe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2275.1916689872742, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 377dc279253908bdba23df1a1ffdaeda
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 206.64087200164795, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2370d9017e280638fb847679a6750785
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 594.59525799751282, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: a627d6a05590ff95986260ec05f56362
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 198.11622905731201, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9225b8e70d831d22c1dfcdde5342cb46
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [44, 44, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 173.6679220199585, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 300af2900e291ccd9751f3067ab9102f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 180.7974271774292, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: cab56492b3af5a7d81ce01db057c4576
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 513.31668305397034, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f04a0d40d6cc49a444a07b187a3b9de7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 176.26038002967834, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: d636fc5089a413ed2a26828c1b03065f
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 87.746902942657471, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 873aa9ce9a4c3876c13a914bef80bbe3
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 84.552927017211914, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8c75c7fd68632056d80f21988513ff56
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 30], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 84.249176979064941, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8469363dec802c0ab7a7fb2a776b5ca8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 80.400081872940063, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 73e79a5dbf3f6930cf8aa5d448da25f0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ge", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 77.819858074188232, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 61044e1e696955d66d88cc2ff916e09b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 500.69570183753967, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 886ded57a0bbde5349128b07f079bee9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 255.93553900718689, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6abd2ca4f1d38b5f4b4619009bbca587
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [22, 12, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 416.05873394012451, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6de8f96e93321477d77e06603eaaff05
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 270.10530686378479, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a0ba15dfb99e04ad1ce37fd0e5a058df
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 261.43031287193298, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: b9c348d53455b596c7377a85a8212bab
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 444.72452282905579, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: a39f4f55b1116d0d88422a181d6efcd5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 253.58637809753418, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b87ce7a526c3a82ab7a9b5ba6a03f280
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "B", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 4540.7669508457184, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ca2e6bb33aa9ed295d0750273d651cd9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 83.053073167800903, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9b930d4cc33589203371c91b19fcedfb
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 80.556849002838135, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4ba28c39d94a455207166b4672ae704d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "As", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 246.54424810409546, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 80db49efcf1228f1362783a2517b056b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ga", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 434.79658102989197, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3b3bea0af1f9afc31a7fce530ae12425
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.933666944503784, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: b23cd5c695603c81ea55925ace1f172f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.657639980316162, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 26686f81a03bb0eba1d9b7e928da99ef
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.946814060211182, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3fec8f18cbc8a0f6eab7b22c45c23304
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.85656213760376, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 952852b5044bbd5757bcb93be19c1a34
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.277807950973511, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b0ff2fb74588723364b749e0ef973b1a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Kr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.134292125701904, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4497311e3b7118c1f5967bbe976a3f13
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.546579122543335, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: c4119ba7754e0f5eede9ffe57726dd8c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 16.330844879150391, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7a026a5ca93add80764790c042e5547e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.000226020812988, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: fc762eada62f8d05632a0e792762d787
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.748593091964722, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 87f80a528da0ed7608f258aac290a188
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 15.912150144577026, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 12d1b88f62fa8c237b12b5d90820651d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 165.21070098876953, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 39ed31aa3164e5eb7560c13b7339c74f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 16.072000026702881, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 78baf7fd1562711e52c009b3fb7aa3b8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Se", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 81.362110137939453, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6953da41511eb0c548cc9821792f04ac
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 40.593323945999146, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: aecf6f1af3299b26e9a53bdb338e8f52
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 39.708605051040649, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6358fd06533f7c6dda83ea00fe0de901
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.895832061767578, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2feb3bcd00870faf15524c79261f2e09
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 39.044648885726929, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: b4a2a57da64cb38485a3371e8634e30c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 161.27728605270386, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2910a3d40bb2556325c3b8ef61ddfe24
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 37.322888851165771, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 85aeb602228110941ff4066a20af941b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 76.157839059829712, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 89a2002951acf2ef808ae903d58ef02d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 36.298642158508301, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: f62d8f13ae16efaa7a6dbe84f2da1e68
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [32, 32, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 74.398728132247925, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: d93acd9fd63421c41bf8b2742887f058
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 144.7326979637146, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 861ebf22d692804b4df43a802dce46a8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 73.384321928024292, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1f1580a17af3c6615cd29c7e4a30361d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 161.24762082099915, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f0121990153a084b41602ca427326cb7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Y", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 78.223819017410278, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: fa005c590eeaa7f195994889275f5c5b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 142.88604807853699, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 975db71273a678f5dec2b60d07cb4e9d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 154.64669990539551, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: bcaa54447b3e81c2486cebbf8238ab51
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Br", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 138.53098893165588, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8f1f4acf87d07cecbe0285ba7b586bb5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 147.34263896942139, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 110ccad1d90c8c40519cfe4df812f4f4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 276.10847115516663, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: ff71c6ddf2fdc2243a0b2d91ecf783a0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 155.94315409660339, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5f4dd7b594507f1687c9134362b82269
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 342.24624085426331, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9198f9ac5386cc6f73054d03e7837f4c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Zr", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 136.18524193763733, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 665e9d75ca4f1c9ee64537d093522e0a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 264.24779200553894, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 744bde7380268927f1586a021ad5ecd8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 253.39974188804626, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1e6aa3fd1a4e2a4d5bd4213c467c1fdf
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 332.6996910572052, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ab1783de73c5d64f1292bdc59575fa38
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 223.52709698677063, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7c05ca653eb4050acbb49a9948c34d9b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 487.89738702774048, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 653d557dca68b3707d9331a2fccb66c4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 318.69963192939758, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6aa8a5c7dd78f84841dbc50f7b8347d1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Nb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 214.27296495437622, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ed84a82cda23e07afe4b46f1bc712d3f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 331.89225196838379, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 77df4eadc4f1b4ba409bf5702ce248a9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 500.91887998580933, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a6d8951bdabe6fb0c32aeb15870c5633
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 531.41166996955872, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8003c66eeb651e93aeb80e049c09852d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Mo", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 322.24393892288208, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: c096c5f680f1fd4eb633519629807637
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 22], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 481.7558159828186, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 40a81de5e3f76fc1b96ae982c1a77396
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 480.41227197647095, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 248050ab299ce902c42ea5220f5b3275
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 466.18493509292603, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 18040c3df5478e4ddb707bcd109c9eb6
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 687.33519411087036, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 74b76ff924b6f2986eedf8a61de45ff7
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [42, 42, 24], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 464.64363098144531, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6d72bceb2348e0bf8dac21a8624d4e32
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Tc", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 454.12637114524841, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 77c66ad4eafb2eb5151de6369e18602d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 450.49220299720764, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 944f952ab150a59843c3a4ecc39aba92
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 662.72382807731628, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b71808c3ae7f8ca902ce1ad657af7d18
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 26], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 583.11610102653503, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3c7ee3884cc17045d6ac18340e316bec
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ru", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 462.87084698677063, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: eb758f72d01c74c29f6e8abaefdd060d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 643.97052788734436, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 462bcd4ae89b4d5f1ad90a63c092ad13
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 376.70046401023865, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: a058d364e8d8b4636d1dc09586d022ac
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 562.94385695457458, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 36c263371813209dcf7b24422324f2a5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 396.99379301071167, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 35b5539c8caa9a8dc0beb81be80032cd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 621.20842599868774, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 13a7dc23137933a5858cba2ff96605d6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 584.94328594207764, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 61bfb679ed43e58a8ffbf8d08218b691
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 447.53443503379822, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: e4a2126deb3c085dd956d2844ef73df1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Rh", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 600.55607104301453, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4dc8c81adf455eb7c1cb5b885e59cdbd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 310.45725607872009, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 24c5151f99f244448b60b8c5fb5d70e2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 566.86678981781006, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: d05c97c8f4b66b018d1b9686edce8f9c
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 208.44811701774597, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: fd2b4cee78854f7f2e559e1b9dba8b7a
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 199.34558296203613, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: e7b8ba4ae58acc4f757d819b0957f719
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ag", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 329.3356921672821, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: aa2bf83b09b29d3e07428f52abf162ab
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 67.460422039031982, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f7ba47a28d89db281b476322713832f5
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 59.310669183731079, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d75be68c21817ae70855955b1523d3c1
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [38, 38, 18], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 209.08758115768433, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 58597bec9ad664d44779a4484b4247fd
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [30, 30, 20], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 64.238987922668457, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c0dbdee455b4d1e4bcd77badc1d4af89
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 61.842242956161499, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 61f55847c2b79779003b35a8f434eb01
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 551.61351418495178, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 89299b0128517ce235d7bc9568d8b851
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "In", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 54.202615976333618, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: baeb375dc911261a561f8710daa3f16b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 156.25688815116882, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b4b791cd5e3b74084e491749d3ebf893
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 66.260702848434448, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2abfcf0775d2217fc63814c423cd979c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 64.569844961166382, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 42cb15380a4ff983afa3f03d93e04f05
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 62.317869901657104, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a3bd3fbe03e91f21970b967095189242
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cd", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 179.21399283409119, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2bfb341a9239e6be557c2779fe385484
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 216.0865581035614, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3ddbf0a6561a073cb067be11262ab44c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 66.259469985961914, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 10ea74b8340af0d301955d064bc6d385
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 88.272288084030151, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7619e0625c65d3d5d34d11ab70cde88d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sn", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 59.430300951004028, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: ae54dc9ca0b3d77ab2318aaf8d8e4147
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 86.903001070022583, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5e2e0d95778c73f30e6a0e4d8e7de163
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 211.23159694671631, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: f425c47625cd4e5b001eafc3db1d051b
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 16], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 86.389311075210571, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: a3e86807fdb4b9ac2efde00752f934c6
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 172.86874508857727, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 10c2bc75bc65c9bc29b0d9161f2cdb40
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 83.404811859130859, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: b625efc689d637bcf974af16b82fbd7e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Te", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 81.952988147735596, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: e7d44af9cc4a749ae83368732eebd165
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [26, 26, 8], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 207.65991592407227, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8e7dd80ef6c8d66bd5b687fc72c7a5d4
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 20.923995971679688, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9b82cbce41b04ea7ccdefc6fd4fbfcc9
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 169.87190794944763, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 51b3fa147f6708161c85fbcfe397e634
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 21.962790966033936, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: a19cfcea3ccc3b82ab0a39493f349227
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [14, 14, 14], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 20.532531023025513, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: c851078a6a796f84bbe0eefbf24b6fea
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17.970649003982544, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 71ddd829ad0b6d458c49c8afed769540
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Xe", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 17.88741397857666, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5331d7159d6d05d30fd8540d6edf99dd
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 13.025251150131226, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 44f15b300e85bb51b1d88952b4cb1f41
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 12.841508150100708, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: c13d4972d99d04030b3abe09077577f2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 14.537786960601807, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 67997eec6761ffed20535440e582f2aa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 13.765967845916748, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2eabcc9f97259fcd60c85e3e9367c642
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Cs", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 13.648842811584473, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4e460509de3901f615357c52edd8ef98
username: dulak
calculator: aims
data: null
calculator_parameters:
  {"kpts": [12, 22, 10], "charge_mix_param": 0.01, "KS_method": "elpa", "relativistic": ["atomic_zora", "scalar"], "occupation_type": ["gaussian", 0.01], "override_illconditioning": true, "basis_threshold": 1.0000000000000001e-05, "sc_accuracy_rho": 0.0001, "xc": "pbe", "species_dir": "/home/niflheim2/dulak/projects/dcdft/aims/really_tight", "override_relativity": true}

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 168.32189202308655, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5789b37b86384b018b777cb29074bd88
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 369 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 203.21269011497498, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 65b99f363581eeab8d340b5e8b9e9f88
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 76.443203210830688, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 103adc7e77cd464c981bdfa4a6e1b509
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 82.76996922492981, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 38e0b8c41795e2c17d3bbba6d6206fb6
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 164.9041268825531, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8bcb2da7e32f7ba72ed159a3d1994a11
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 70.205873966217041, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: bebc9dd8616cbd0dc2024167358a4bbb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 369 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Sb", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 199.35754799842834, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 430fb81631c9c603748476863f9bf616
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 68.059035778045654, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5d14d3813109cdac22e6fba43c215fd2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "I", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 162.85617208480835, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5a1a6b830fce31e2da485f4f4fa81689
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ba", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 65.649902105331421, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7146735138ec5701c38c43f9b16178e7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 176.03341794013977, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 91595210b708461e9ea5c5ffd7390cca
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 168.54646182060242, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: d644938b352291362b507c4c080a6257
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 374.18141198158264, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 6f377ca1463c641dccb765d75436cc2a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 149.65751385688782, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: ef90e1daec758eef274f647978d97679
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 175.70962405204773, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: f0a4d0e8f964f7ea43fa434dbbaac23a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 273.88265609741211, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1ea620c77e1d35d828341d7fbb180a39
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Lu", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 155.70722603797913, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7bc2e66b625f02b7a06e3c8531039d4f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 263.30338191986084, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 4da2f7f9bde4560351863efd6f23d9c8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 252.85566997528076, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7b57f7fb02c8c941d7a1daa2ed4c64d9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Hf", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 243.77222585678101, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: f2ceea7f7dd51a159e038f8cf3846db5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1169.8030438423157, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2f4c5c39d01da968bfa799b592e79b07
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1294.137913942337, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 5af36d3137fdd077b2dd1e5e88053f51
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1525.2722039222717, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 7c174162c1ff3add1d98a70d2303699e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1051.8878140449524, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: 3a8a18afd00ac0ceb0dea50ea9746db5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1246.2593369483948, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: b7ff0c6f3265f07e8e218dc5d3e4b7e1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1524.1726081371307, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


unique_id: ca1a8de0c477903072d4c40a3d5c3d46
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1088.5744597911835, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: 1189976113cd08a9aa546d91ee9657bb
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1197.2167031764984, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: e8c8b53dae012a65916dc09e303b28c3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1019.3818500041962, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 8500763d2385b69bef134effe5444b61
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1323.942183971405, "x": 1.0, "basis_threshold": 1.0000000000000001e-05}


unique_id: b1ac690234eff699c7a8f3cd093343a4
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1087.1307120323181, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: 2f3a957a075c23ab4bd966e306e5d16c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ta", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 979.22797298431396, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 18d77bb9dbcccc9dcabb44dbd2221c38
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "W", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1041.0349318981171, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 299ab7f8ca5e0ae6b02c20b5fe58ee4c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1315.1891920566559, "x": 1.01, "basis_threshold": 1.0000000000000001e-05}


unique_id: ef0967f447a6536a9ae2e00a271b8cd1
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Os", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 1153.2331910133362, "x": 1.02, "basis_threshold": 1.0000000000000001e-05}


unique_id: 9e6a7110018e4bb7f3d0fb15f08619e3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2943.4968469142914, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: d62c0d8987292dd25f5cbad532c2128c
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Pt", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2908.6198348999023, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: 19ea4174e4889a0f0f2b576dc3f59502
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Au", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2519.908725976944, "x": 0.97999999999999998, "basis_threshold": 1.0000000000000001e-05}


unique_id: f22639812992788e6793f1a4d44ff4d9
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 370 characters]

key_value_pairs:
  {"kptdensity": 16.0, "name": "Ir", "basis": "really_tight", "relativistic": "scalar", "calculator_version": 81213.0, "project": "dcdft", "linspacestr": "0.98x1.02x5", "width": 0.01, "time": 2858.0974638462067, "x": 0.98999999999999999, "basis_threshold": 1.0000000000000001e-05}


