Campos cvs path : dacapo/psp/F/PW91/F_pw91_us_7.3.4.pseudo

Atomic Number : 9
Atomic Name ...: Fluorine

Experimental Crystal Structure :{'Symmetry': 'Monoclinic'}

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              |
    |  Fluorine_ex_4.0      Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   9.    Z(valence)( 1) =   7.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.80000   a.u.|
    |  ATOMIC ENERGY =  -48.531386425 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -2.200913525         |
    |    2        210           5.00      -0.823384848         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  1.2000
    |  (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) =    525     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.60 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -2.200913576     1.60                  |
    |      2     0      -0.823383878     1.60                  |
    |      3     0       0.000000000     1.60                  |
    |      4     1      -2.200913576     1.80                  |
    |      5     1      -0.823383878     1.80                  |
    |      6     1       0.000000000     1.80                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 24
high 0.0100 45

F_pw91_us_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -660.8939 1.0000
high -660.9707 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -30.6791 1.0000 -28.5652 1.0000
2 -13.2860 1.0000 -10.1789 1.0000
3 -11.1675 1.0000 -10.1783 1.0000
4 -11.1659 1.0000 -9.3212 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 1.4329 -1324.1322 -2.3444 1050.8686 0.0000
high 1.4337 -1324.2756 -2.3342 1078.2603 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 -33.5866 1.0000 -33.5865 1.0000
2 -27.5863 1.0000 -27.5862 1.0000
3 -15.0192 1.0000 -15.0192 1.0000
4 -12.5561 1.0000 -12.5561 1.0000
5 -12.5561 1.0000 -12.5560 1.0000
6 -9.3708 1.0000 -9.3708 1.0000
7 -9.3708 1.0000 -9.3707 1.0000


Additional information

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