Campos cvs path : dacapo/psp/S/PW91/S_tm.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


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Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  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 =  -23.338455173 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -1.271832355         |
    |    2        310           4.00      -0.518555782         |
    |  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) =      2         |
    |  Number of radial gridpts per wave (KKBETA) =    635     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.48 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.271820810     1.48                  |
    |      2     1      -0.518555305     1.48                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 32
high 0.0100 60

S_tm.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -318.4626 2.0000
high -318.5620 2.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -17.6325 1.0000 -15.4885 1.0000
2 -7.7721 1.0000 -5.7568 1.0000
3 -7.7720 1.0000 -5.2489 0.0000
4 -6.4251 1.0000 -5.2487 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 1.9065 -641.9088 -4.9836 724.2876 2.0000
high 1.9038 -642.1363 -5.0124 721.2688 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 -19.8874 1.0000 -19.2950 1.0000
2 -14.6591 1.0000 -13.5137 1.0000
3 -8.8990 1.0000 -8.3519 1.0000
4 -8.1200 1.0000 -7.1748 1.0000
5 -8.1199 1.0000 -7.1748 1.0000
6 -4.7869 1.0000 -3.4629 0.0000
7 -4.7868 1.0000 -3.4628 0.0000


Additional information