Campos cvs path : dacapo/psp/H/PW91/ch_e9g4_7.3.4.pseudo

Atomic Number : 1
Atomic Name ...: Hydrogen

Experimental Crystal Structure :{'c/a': 1.7310000000000001, 'LatticeConstant': 3.75, 'Symmetry': 'HCP'}

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              |
    |  hydrogen             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   1.    Z(valence)( 1) =   1.              |
    |  Non linear core correction included:  no                |
    |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
    |  ATOMIC ENERGY =   -0.920343908 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        100           1.00      -0.481058911         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   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) =      2         |
    |  Number of radial gridpts per wave (KKBETA) =    395     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  0.90 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.481058561     0.90                  |
    |      2     0       0.900000000     0.90                  |


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

ch_e9g4_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -13.5550 1.0000
high -13.6014 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -7.5810 1.0000 -2.0346 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 0.7562 -31.6647 -4.5548 4593.3889 0.0000
high 0.7564 -31.7589 -4.5560 4542.6384 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 -10.2767 1.0000 -10.2767 1.0000


Additional information

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