# systems

unique_id: 8d127794a3e1edfd28ca9426eb5d3194
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
  {"name": "Li", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 2.5460209846496582, "bsse_corrected": 0.0}


unique_id: 96c6deef509ed98211257358346d7522
username: dulak
calculator: aims
data: null
calculator_parameters:
  "\"\\\"\\\\\\\"\\\\\\\\\\\\\\\"\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"{\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"charge_mix_param\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 0.00050000000000000001, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"sc_iter_limit\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 19000, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"KS_method\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"elpa\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\", \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"relativistic\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"none\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\", \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"xc\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"pbe\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\", \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"override_illconditioning\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": true, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"species_dir\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"/home/niflheim2/dulak/projects/dcdft/aims/tier2\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\", \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"sc_accuracy_eev\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 0.001, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"sc_accuracy_rho\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 0.0001, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"sc_accuracy_forces\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 0.001, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"occupation_type\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": [\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"gaussian\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\", 1.0000000000000001e-05], \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"basis_threshold\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": 1.0000000000000001e-05, \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"override_relativity\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\": true}\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\"\\\\\\\\\\\\\\\"\\\\\\\"\\\"\""

key_value_pairs:
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unique_id: 40f5e6a49693d95b16b154fc0e8cd590
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
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unique_id: 94cd929efdf85f4f78bd87f3f1b9a2e5
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
  {"name": "O", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 13.39254903793335, "bsse_corrected": 0.0}


unique_id: ce3bc4e408f9d489f3251a9d145f3b88
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
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unique_id: 2f8532dca3f3d752a73c9c0cc910de1f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "P", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 4.0004019737243652, "bsse_corrected": 0.0}


unique_id: 31c2e638a78afb2c06f65ecd17461698
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
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unique_id: e7c4137e986e27d34fc1d3e5f8eb13fc
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
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unique_id: f1814538164d1f714a876e7ee48df57e
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "BeH", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 7.1045670509338379, "bsse_corrected": 0.0}


unique_id: 7930b9f253a8704c14f960961ace47b3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "BeH", "basis": "tier2", "relativistic": 0.0, "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 13.931591987609863, "bsse_corrected": 0.0}


unique_id: 8953dae6e485343d46182b977afff8b8
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "CH2_s3B1d", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 13.918881893157959, "bsse_corrected": 0.0}


unique_id: d6655a31975ff1c32c5a7276d8009f00
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "CH2_s3B1d", "basis": "tier2", "relativistic": 0.0, "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 81.555552959442139, "bsse_corrected": 0.0}


unique_id: 74e9318c9efa9ef173c8ca80ce220387
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2831 characters]

key_value_pairs:
  {"name": "CH2_s1A1d", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 9.3376319408416748, "bsse_corrected": 0.0}


unique_id: 2a65e923a6ced89cae0f3d24ff0105c7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2831 characters]

key_value_pairs:
  {"name": "CH2_s1A1d", "basis": "tier2", "relativistic": 0.0, "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 47.179172992706299, "bsse_corrected": 0.0}


unique_id: 4676404173477748a682b468220e13c3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "CH3", "basis": "tier2", "relativistic": 0.0, "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 21.689934015274048, "bsse_corrected": 0.0}


unique_id: d7550242b872af462c34c80ec7719ca2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3104 characters]

key_value_pairs:
  {"name": "CH3", "basis": "tier2", "relativistic": 0.0, "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 43.185391187667847, "bsse_corrected": 0.0}


unique_id: f397292dc95b035d1c3d607c658f0040
username: dulak
calculator: aims
data: null
calculator_parameters:
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[cell repeats an earlier one in this file: 3249 characters]

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[cell repeats an earlier one in this file: 3249 characters]

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[cell repeats an earlier one in this file: 2976 characters]

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[cell repeats an earlier one in this file: 3249 characters]

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[cell repeats an earlier one in this file: 2976 characters]

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