Campos cvs path : dacapo/psp/Li/PW91/Li_us_cc.pseudo

Atomic Number : 3
Atomic Name ...: Lithium

Experimental Crystal Structure :{'LatticeConstant': 3.4900000000000002, 'Symmetry': 'BCC'}

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              |
    |  Li (US s-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   3.    Z(valence)( 1) =   1.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.10000   a.u.|
    |  ATOMIC ENERGY =   -1.695999434 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           1.00      -0.212278122         |
    |    2        210           0.00      -0.081677476         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   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) =      2         |
    |  Number of radial gridpts per wave (KKBETA) =    529     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.50 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -0.212277500     1.50                  |
    |      2     1      -0.081677466     1.50                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 24

Li_us_cc.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -23.4598 1.0000
high -23.4652 1.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -3.4305 1.0000 -0.3912 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 3.0724 -48.1630 -1.2435 159.8049 0.0000
high 3.0636 -48.1766 -1.2462 166.9175 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 -4.0565 1.0000 -4.0565 1.0000


Bulk crystals

All calculations non spin-polarized.


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
FCC 4.4741 -24.8138 0.0000 DOS FCC 12.4527 (4.4695 A) 10.9245 11.4736
BCC 3.5492 -24.8132 0.0000 DOS BCC 11.7716 (3.5465 A) 11.4802 11.6017


  1. Energy vs. volume
  2. Magnetic Moment vs. volume


Calculations using precision: high

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
FCC 4.4682 -24.8207 0.0000 DOS FCC 11.8370 (4.4669 A) 10.9090 10.8613
BCC 3.5466 -24.8199 0.0000 DOS BCC 11.8447 (3.5430 A) 11.4833 11.6683


  1. Energy vs. volume
  2. Magnetic Moment vs. volume



Additional information

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