Campos cvs path : dacapo/psp/Sn/PW91/sn_us_f.pseudo

Atomic Number : 50
Atomic Name ...: Tin

Experimental Crystal Structure :{'c/a': 0.54600000000000004, 'LatticeConstant': 5.8200000000000003, 'Symmetry': 'Tetragonal'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Au (US f-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  50.    Z(valence)( 1) =  14.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY = -162.548324781 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -1.901809566         |
    |    2        500           2.00      -0.780783535         |
    |    3        510           2.00      -0.274920131         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.1000  1.1000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    721     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.40 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.780781354     2.00                  |
    |      2     0      -0.274919798     2.00                  |
    |      3     1      -0.780781354     2.20                  |
    |      4     1      -0.274919798     2.20                  |
    |      5     2      -1.901809545     1.70                  |
    |      6     2       0.000000000     1.70                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 34
high 0.0100 50

sn_us_f.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)
Cubic 5.7447 -2211.7040 0.0000 DOS Cubic 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)
Cubic 5.5782 -2211.8120 0.0000 DOS Cubic 0.0000 (0.0000 A) 0.0000 0.0000


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



Additional information