Campos cvs path : dacapo/psp/Cl/PW91/Cl_us_gga_7.3.4.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 .

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              |
    |  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 =  -31.941752056 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -1.524383635         |
    |    2        310           5.00      -0.635581242         |
    |  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: dacapo-2-7 $ ($Date: 2002/04/29

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

Cl_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -434.8561 1.0000
high -434.9173 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -20.8329 1.0000 -19.6479 1.0000
2 -9.6689 1.0000 -7.7758 1.0000
3 -8.1674 1.0000 -7.7743 1.0000
4 -8.1667 1.0000 -7.3407 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 2.0068 -872.5223 -2.8101 550.4227 0.0000
high 2.0004 -872.6812 -2.8467 549.2010 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 -22.4829 1.0000 -22.4829 1.0000
2 -18.3488 1.0000 -18.3488 1.0000
3 -10.9736 1.0000 -10.9736 1.0000
4 -8.9377 1.0000 -8.9376 1.0000
5 -8.9376 1.0000 -8.9376 1.0000
6 -6.3491 1.0000 -6.3491 1.0000
7 -6.3491 1.0000 -6.3491 1.0000


Additional information

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