Full path : dacapo/psp/C/PW91/C_us_cc.pseudo

Atomic Number : 6
Atomic Name ...: Carbon

Experimental Crystal Structure :{'Symmetry': 'Diamond', 'LatticeConstant': 3.57}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   0   0              |
    |  C  (US d-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   6.    Z(valence)\( 1\) =   4.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.60000   a.u.|
    |  ATOMIC ENERGY =  -11.535955268 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -1.013156182         |
    |    2        210           2.00      -0.392915849         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.6000  0.6000  0.6000
    |  (see Phys Rev B 47 10142 (1993), Eq.28)                 |
    |  NEW GENERATION SCHEME:                                  |
    |  Partial wave set used to generate projectors:           |
    |  Number of radial partial waves (NBETA) =      4         |
    |  Number of radial gridpts per wave (KKBETA) =    569     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.54 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.013156180     1.50                  |
    |      2     0      -0.392917947     1.50                  |
    |      3     1      -1.013156180     1.54                  |
    |      4     1      -0.392917947     1.54                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 22

C_us_cc.pseudo_convergence.gif

  1. Energy Plot


Atom

Python script for each atomic calculation can be found using the link in the Precision column

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -158.3656 2.0000
high -158.4174 2.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -14.3228 1.0000 -11.6913 1.0000
2 -5.9905 1.0000 -4.4258 0.0000
3 -5.9904 1.0000 -2.8712 0.0000


Dimer

Python script for each dimer calculation can be found using the link in the Precision column

Precision Bond length (A)Dimer energy (eV/molecule)Binding energy (eV per molecule)Vibrational frequency (1/cm)Magn. Moment(Bohr Magneton)
low 1.3173 -323.4958 -6.7646 1733.2158 2.0000
high 1.3169 -323.5980 -6.7632 1742.9124 2.0000

  1. Energy vs. distance
  2. Magnetic Moment vs. distance

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -20.1218 1.0000 -18.5875 1.0000
2 -10.6283 1.0000 -8.7441 1.0000
3 -8.8510 1.0000 -7.3092 1.0000
4 -8.0352 1.0000 -6.6671 0.0000
5 -7.8107 1.0000 -6.0369 0.0000


Bulk crystals

All calculations using precision: low
All calculations non spin-polarized.

Python script for each calculation can be found using the link in the Crystal column

Crystal a0 (A)e0 (eV/atom)B (Mbar)Magn. Moment(Bohr Magneton)Density Of States Plot
Diamond 3.5712 -166.0715 1.0865 0.0000 DOS Diamond


  1. Energy vs. volume
  2. Magnetic Moment vs. volume


Additional information

Additional information for the pseudo-potential can be found in the cvs text file