Campos cvs path : dacapo/psp/Ga/PW91/ga_pw91_us_13elec.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 .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  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 = -177.896313888 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -1.413836644         |
    |    2        400           2.00      -0.663115289         |
    |    3        410           1.00      -0.192488992         |
    |  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: $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 45

ga_pw91_us_13elec.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -2420.5430 1.0000
high -2420.6145 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -18.8247 1.0000 -18.7860 1.0000
2 -18.8093 1.0000 -18.7836 1.0000
3 -18.6197 1.0000 -18.5465 1.0000
4 -18.6165 1.0000 -18.5461 1.0000
5 -18.5637 1.0000 -18.4651 1.0000
6 -8.7517 1.0000 -8.1577 1.0000
7 -2.4879 1.0000 -1.9045 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 2.5955 -4842.8448 -1.7588 812.2504 2.0000
high 2.6509 -4843.0340 -1.8049 349.0140 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 -18.0725 1.0000 -18.1439 1.0000
2 -18.0185 1.0000 -18.0924 1.0000
3 -17.9904 1.0000 -18.0536 1.0000
4 -17.9898 1.0000 -18.0394 1.0000
5 -17.9729 1.0000 -18.0292 1.0000
6 -17.9278 1.0000 -18.0208 1.0000
7 -17.8933 1.0000 -17.9809 1.0000
8 -17.8792 1.0000 -17.9594 1.0000
9 -17.7592 1.0000 -17.8460 1.0000
10 -17.7130 1.0000 -17.7928 1.0000
11 -8.9602 1.0000 -9.7404 1.0000
12 -6.2883 1.0000 -6.9856 1.0000
13 -2.2276 0.0000 -3.1179 1.0000
14 -2.1111 0.0000 -2.7789 1.0000


Additional information