Campos cvs path : dacapo/psp/O/PW91/co_gef_e13_gga.pseudo

Atomic Number : 8
Atomic Name ...: Oxygen

Experimental Crystal Structure :{'LatticeConstant': 6.8300000000000001, 'Symmetry': 'Cubic'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  oxygen               Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   8.    Z(valence)( 1) =   6.              |
    |  Non linear core correction included:  no                |
    |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
    |  ATOMIC ENERGY =  -31.634296294 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -1.760964278         |
    |    2        210           4.00      -0.670166655         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.7000  0.7000  0.7000
    |  (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) =    519     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.760964691     1.30                  |
    |      2     0      -0.670170483     1.30                  |
    |      3     1      -1.760964691     1.30                  |
    |      4     1      -0.670170483     1.30                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 60

co_gef_e13_gga.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -432.4303 2.0000
high -432.4953 2.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -25.0803 1.0000 -21.2696 1.0000
2 -10.8871 1.0000 -7.4430 1.0000
3 -10.8869 1.0000 -5.9604 0.0000
4 -8.7502 1.0000 -5.9587 0.0000


Dimer

Precision Bond length (A)Dimer energy (eV/molecule)Binding energy (eV per molecule)Vibrational frequency (1/cm)Magn. Moment(Bohr Magneton)
low 1.2373 -870.4795 -5.6189 1643.7563 2.0000
high 1.2353 -870.6315 -5.6410 1662.4395 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 -32.1699 1.0000 -30.9009 1.0000
2 -20.3697 1.0000 -18.5286 1.0000
3 -13.0917 1.0000 -12.1788 1.0000
4 -13.0591 1.0000 -11.0261 1.0000
5 -13.0591 1.0000 -11.0261 1.0000
6 -6.8367 1.0000 -4.3187 0.0000
7 -6.8367 1.0000 -4.3187 0.0000


Additional information