Campos cvs path : dacapo/psp/B/PW91/B_us_cc.pseudo

Atomic Number : 5
Atomic Name ...: Boron

Experimental Crystal Structure :{'c/a': 0.57599999999999996, 'LatticeConstant': 8.7300000000000004, 'Symmetry': 'Tetragonal'}

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   2              |
    |  B (US d-loc)         Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   5.    Z(valence)( 1) =   3.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.90000   a.u.|
    |  ATOMIC ENERGY =   -5.700389455 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -0.696933936         |
    |    2        210           1.00      -0.268556590         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.1000  1.1000  1.1000
    |  (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) =    559     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.696933897     1.50                  |
    |      2     0      -0.268556614     1.50                  |
    |      3     1      -0.696933897     1.53                  |
    |      4     1      -0.268556614     1.53                  |


Convergence

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 17
high 0.0100 22

B_us_cc.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -77.9835 1.0000
high -77.8599 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -9.4660 1.0000 -8.4381 1.0000
2 -3.9762 1.0000 -3.0425 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 1.6193 -159.2060 -3.2391 1044.4398 2.0000
high 1.6141 -159.3410 -3.6212 1061.3171 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 -12.9831 1.0000 -11.5098 1.0000
2 -7.0066 1.0000 -6.0798 1.0000
3 -5.4638 1.0000 -4.4090 0.0000
4 -5.4638 1.0000 -3.6722 0.0000


Additional information

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