Campos cvs path : dacapo/psp/Cl/PW91/Cl_us_gga.pseudo

Atomic Number : 17
Atomic Name ...: Chlorine

Experimental Crystal Structure :{'c/a': 1.3240000000000001, 'LatticeConstant': 6.2400000000000002, 'Symmetry': 'Orthorhombic', 'b/a': 0.71799999999999997}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Chlorine             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  17.    Z(valence)( 1) =   7.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -31.941610260 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -1.524383814         |
    |    2        310           5.00      -0.635581160         |
    |  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) =    639     |
    |  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      -1.524370621     1.50                  |
    |      2     0      -0.635575947     1.50                  |
    |      3     1      -1.524370621     1.50                  |
    |      4     1      -0.635575947     1.50                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 37

Cl_us_gga.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -434.8602 1.0000
high -434.9129 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -20.8601 1.0000 -19.6750 1.0000
2 -9.6950 1.0000 -7.8026 1.0000
3 -8.1942 1.0000 -7.8011 1.0000
4 -8.1931 1.0000 -7.3659 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 1.9960 -872.5842 -2.8638 555.4572 0.0000
high 1.9945 -872.7004 -2.8747 549.7042 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 -22.6200 1.0000 -22.6200 1.0000
2 -18.3908 1.0000 -18.3908 1.0000
3 -11.0681 1.0000 -11.0682 1.0000
4 -9.0422 1.0000 -9.0422 1.0000
5 -9.0422 1.0000 -9.0422 1.0000
6 -6.3992 1.0000 -6.3991 1.0000
7 -6.3991 1.0000 -6.3991 1.0000


Additional information