Campos cvs path : dacapo/psp/F/PW91/F_pw91_us.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 .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  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 =  -48.531389151 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -2.200913512         |
    |    2        210           5.00      -0.823384859         |
    |  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: $ ($Date: 2002/04/29

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

F_pw91_us.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -660.8941 1.0000
high -660.9692 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -30.6926 1.0000 -28.5795 1.0000
2 -13.3005 1.0000 -10.1928 1.0000
3 -11.1823 1.0000 -10.1918 1.0000
4 -11.1805 1.0000 -9.3381 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 1.4497 -1324.0333 -2.2451 1042.0913 0.0000
high 1.4495 -1324.1734 -2.2350 1072.8132 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 -33.4341 1.0000 -33.4340 1.0000
2 -27.7337 1.0000 -27.7336 1.0000
3 -14.9920 1.0000 -14.9920 1.0000
4 -12.5207 1.0000 -12.5207 1.0000
5 -12.5207 1.0000 -12.5206 1.0000
6 -9.4772 1.0000 -9.4771 1.0000
7 -9.4772 1.0000 -9.4771 1.0000


Additional information