Campos cvs path : dacapo/psp/Ga/PW91/ga_pw91_us_13elec_7.3.4.pseudo

Atomic Number : 31
Atomic Name ...: Gallium

Experimental Crystal Structure :{'c/a': 1.6950000000000001, 'LatticeConstant': 4.5099999999999998, 'Symmetry': 'Orthorhombic', 'b/a': 1.0009999999999999}

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              |
    |  gallium  (14elec)    Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  31.    Z(valence)( 1) =  13.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -177.900396373 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -1.413836584         |
    |    2        400           2.00      -0.663114633         |
    |    3        410           1.00      -0.192488902         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.0000  1.0000  1.0000  1.0000  1.0000                    |
    |  (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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    621     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.413836565     2.20                  |
    |      2     0      -0.192479312     2.20                  |
    |      3     1      -0.663108220     1.80                  |
    |      4     1       1.000000000     1.80                  |
    |      5     2      -1.413836565     2.20                  |
    |      6     2      -1.000000000     2.20                  |


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 24

ga_pw91_us_13elec_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -2420.6408 1.0000
high -2420.6740 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -18.9062 1.0000 -18.8669 1.0000
2 -18.8915 1.0000 -18.8644 1.0000
3 -18.7010 1.0000 -18.6268 1.0000
4 -18.6970 1.0000 -18.6261 1.0000
5 -18.6419 1.0000 -18.5450 1.0000
6 -8.7523 1.0000 -8.1583 1.0000
7 -2.4861 1.0000 -1.9034 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 2.6304 -4843.0766 -1.7949 606.4103 2.0000
high 2.6296 -4843.1437 -1.7958 606.7755 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 -18.1459 1.0000 -18.2093 1.0000
2 -18.0901 1.0000 -18.1602 1.0000
3 -18.0791 1.0000 -18.1374 1.0000
4 -18.0630 1.0000 -18.1213 1.0000
5 -18.0483 1.0000 -18.1190 1.0000
6 -18.0045 1.0000 -18.0864 1.0000
7 -17.9777 1.0000 -18.0549 1.0000
8 -17.9524 1.0000 -18.0405 1.0000
9 -17.8446 1.0000 -17.9335 1.0000
10 -17.8027 1.0000 -17.8806 1.0000
11 -8.8915 1.0000 -9.6673 1.0000
12 -6.3317 1.0000 -7.0215 1.0000
13 -2.1841 0.0000 -3.1237 1.0000
14 -2.1227 0.0000 -2.7583 1.0000


Additional information

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