Campos cvs path : dacapo/psp/Cu/PW91/Cu_us_gga_7.3.4.pseudo

Atomic Number : 29
Atomic Name ...: Copper

Experimental Crystal Structure :{'LatticeConstant': 3.6099999999999999, 'Symmetry': 'FCC'}

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              |
    |  Cu (US p-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  29.    Z(valence)( 1) =  11.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -122.882125152 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -0.375892568         |
    |    2        400           1.00      -0.342778982         |
    |    3        410           0.00      -0.054999897         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.8000  1.0000  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) =      4         |
    |  Number of radial gridpts per wave (KKBETA) =    695     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.20 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.030000000     2.30                  |
    |      2     0      -0.342778078     2.30                  |
    |      3     2      -0.375892198     2.10                  |
    |      4     2      -0.600000000     2.10                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 26

Cu_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


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 3.6663 -1675.2058 0.0000 DOS FCC 266.3705 (3.4318 A) 159.1854 237.4878
BCC 2.9159 -1675.1820 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


  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 3.6623 -1675.5423 0.0000 DOS FCC 134.8948 (3.6621 A) 74.6048 117.1385
BCC 2.9109 -1675.5183 0.0000 DOS BCC 132.2232 (2.9103 A) 103.4553 136.5234


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



Additional information

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