Campos cvs path : dacapo/psp/O/PW91/O_us_slocal.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   3   4              |
    |  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 =  -32.272518412 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -1.760964255         |
    |    2        210           4.00      -0.670166610         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  1.2000
    |  (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) =      2         |
    |  Number of radial gridpts per wave (KKBETA) =    519     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.30 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -1.760964691     1.30                  |
    |      2     1      -0.670170483     1.30                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 45

O_us_slocal.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -440.9434 2.0000
high -441.0172 2.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -25.2445 1.0000 -21.2211 1.0000
2 -10.8727 1.0000 -7.4406 1.0000
3 -10.8725 1.0000 -6.2782 0.0000
4 -8.9179 1.0000 -6.2776 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 1.2166 -888.8242 -6.9374 1811.0879 2.0000
high 1.2155 -888.9760 -6.9417 1812.7827 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 -31.6559 1.0000 -30.2320 1.0000
2 -20.9384 1.0000 -18.9327 1.0000
3 -13.5891 1.0000 -12.5391 1.0000
4 -13.1538 1.0000 -11.2279 1.0000
5 -13.1538 1.0000 -11.2279 1.0000
6 -6.6415 1.0000 -4.2709 0.0000
7 -6.6415 1.0000 -4.2708 0.0000


Additional information