Full path : dacapo/psp/F/PZ/F_pz_us.pseudo

Atomic Number : 9
Atomic Name ...: Fluorine

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

Exchange-Correlation Functional : VWN

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   3   2              |
    |  Fluorine_ex_0.0           CEPERLEY-ALDER 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 =  -48.351838228 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -2.178931179         |
    |    2        210           5.00      -0.830149020         |
    |  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) =      5         |
    |  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      -2.178931146     1.60                  |
    |      2     0      -0.830147967     1.60                  |
    |      3     0       0.000000000     1.60                  |
    |      4     1      -2.178931146     1.80                  |
    |      5     1      -0.830147967     1.80                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 24
high 0.0100 40

F_pz_us.pseudo_convergence.gif

  1. Energy Plot


Atom

Python script for each atomic calculation can be found using the link in the Precision column

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -658.1429 1.0000
high -658.3289 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -30.5355 1.0000 -28.6195 1.0000
2 -13.2686 1.0000 -10.3770 1.0000
3 -11.6236 1.0000 -10.2909 1.0000
4 -11.4798 1.0000 -10.2681 0.0000


Dimer

Python script for each dimer calculation can be found using the link in the Precision column

Precision Bond length (A)Dimer energy (eV/molecule)Binding energy (eV per molecule)Vibrational frequency (1/cm)Magn. Moment(Bohr Magneton)
low 1.4366 -1319.6814 -3.3956 1203.4409 0.0000
high 1.4350 -1319.8229 -3.1651 1164.1692 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 -33.5682 1.0000 -33.5681 1.0000
2 -27.4786 1.0000 -27.4786 1.0000
3 -15.3556 1.0000 -15.3556 1.0000
4 -12.8044 1.0000 -12.8043 1.0000
5 -12.8043 1.0000 -12.8043 1.0000
6 -9.5941 1.0000 -9.5940 1.0000
7 -9.5941 1.0000 -9.5940 1.0000


Additional information

Additional information for the pseudo-potential can be found in the cvs text file