Campos cvs path : dacapo/psp/S/PW91/S_us_gga_7.3.4.pseudo

Atomic Number : 16
Atomic Name ...: Sulfur

Experimental Crystal Structure :{'c/a': 2.339, 'LatticeConstant': 10.470000000000001, 'Symmetry': 'Orthorhombic', 'b/a': 1.2290000000000001}

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              |
    |  sulfur               Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  16.    Z(valence)( 1) =   6.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -23.377189526 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -1.271833959         |
    |    2        310           4.00      -0.518557632         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  0.9000
    |  (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) =    635     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.50 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.271820810     1.50                  |
    |      2     0      -0.518555305     1.50                  |
    |      3     1      -1.271820810     1.50                  |
    |      4     1      -0.518555305     1.50                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 17
high 0.0100 35

S_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -319.0443 2.0000
high -319.0904 2.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -17.6538 1.0000 -15.5150 1.0000
2 -7.7608 1.0000 -5.7698 1.0000
3 -7.7599 1.0000 -5.2375 0.0000
4 -6.4487 1.0000 -5.2367 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 1.9136 -643.0243 -4.9357 728.3613 2.0000
high 1.9040 -643.1764 -4.9956 729.8668 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 -19.8796 1.0000 -19.2811 1.0000
2 -14.7431 1.0000 -13.6003 1.0000
3 -8.9247 1.0000 -8.3795 1.0000
4 -8.1347 1.0000 -7.1900 1.0000
5 -8.1346 1.0000 -7.1899 1.0000
6 -4.8380 1.0000 -3.5180 0.0000
7 -4.8379 1.0000 -3.5179 0.0000


Additional information

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