Campos cvs path : dacapo/psp/P/PW91/P_us_gga_7.3.4.pseudo

Atomic Number : 15
Atomic Name ...: Phosphorus

Experimental Crystal Structure :{'LatticeConstant': 7.1699999999999999, 'Symmetry': 'Cubic'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .

Parameters for generating the pseudo-potential can be found here . This tar-file contains as its only member a tar-file following the general form and naming convention of the Vanderbilt ultra-soft pseudopotential library .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  phosphorus           Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  15.    Z(valence)( 1) =   5.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -17.577668773 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -1.030154971         |
    |    2        310           3.00      -0.407743437         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.1000  1.1000  1.1000  1.1000  1.1000                    |
    |  (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) =      5         |
    |  Number of radial gridpts per wave (KKBETA) =    631     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.60 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.030147958     1.70                  |
    |      2     0      -0.300000000     1.70                  |
    |      3     1      -0.407742465     1.70                  |
    |      4     1       0.000000000     1.70                  |
    |      5     2      -0.200000000     1.70                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 15
high 0.0100 19

P_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -240.9776 3.0000
high -241.0045 3.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -14.4431 1.0000 -11.6954 1.0000
2 -5.9252 1.0000 -3.3883 0.0000
3 -5.9244 1.0000 -3.3870 0.0000
4 -5.9241 1.0000 -3.3856 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 1.9029 -487.2468 -5.2916 806.4370 0.0000
high 1.9017 -487.3106 -5.3016 809.1743 0.0000

  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 -16.0065 1.0000 -16.0065 1.0000
2 -10.7017 1.0000 -10.7017 1.0000
3 -6.3217 1.0000 -6.3218 1.0000
4 -6.1576 1.0000 -6.1576 1.0000
5 -6.1576 1.0000 -6.1575 1.0000


Additional information

Additional information for the pseudo-potential can be found here .