Campos cvs path : dacapo/psp/Ag/PW91/ag_us_gga_7.3.4.pseudo

Atomic Number : 47
Atomic Name ...: Silver

Experimental Crystal Structure :{'LatticeConstant': 4.0899999999999999, 'Symmetry': 'FCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  Silver (f-loc)       Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  47.    Z(valence)( 1) =  11.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY =  -94.918221915 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -0.551518978         |
    |    2        500           1.00      -0.327931127         |
    |    3        510           0.00      -0.058253335         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.0000  1.0000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    717     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.50 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.327929272     2.50                  |
    |      2     0      -0.058253244     2.50                  |
    |      3     1      -0.327929272     2.50                  |
    |      4     1      -0.058253244     2.50                  |
    |      5     2      -0.551518492     2.10                  |
    |      6     2       0.000000000     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 22
high 0.0100 28

ag_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 4.1391 -1294.1298 0.0000 DOS FCC 114.1949 (4.0742 A) 55.5597 101.1893
BCC 3.2911 -1294.1111 0.0000 DOS BCC 116.7721 (3.2371 A) 79.5379 120.4320


  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 4.1394 -1294.1684 0.0000 DOS FCC 93.6451 (4.1379 A) 43.4840 82.5758
BCC 3.2911 -1294.1502 0.0000 DOS BCC 92.4339 (3.2901 A) 65.4293 95.8795


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



Additional information