Full path : C_us_cc_7.3.4.pseudo/C_us_cc_7.3.4.pseudo

Atomic Number : 6
Atomic Name ...: Carbon

Experimental Crystal Structure :{'LatticeConstant': 3.5699999999999998, 'Symmetry': 'Diamond'}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29


General information for pseudo-potential

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

    |        pseudo potential version   7   3   4              |
    |  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 =  -11.535959574 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -1.013156182         |
    |    2        210           2.00      -0.392915862         |
    |  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_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations non spin-polarized.

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


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
Diamond 3.5758 -166.0461 0.0000 DOS Diamond 0.0000 (0.0000 A) 0.0000 0.0000


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


Calculations using precision: high

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
Diamond 3.5720 -166.0909 0.0000 DOS Diamond 0.0000 (0.0000 A) 0.0000 0.0000


  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