Campos cvs path : dacapo/psp/Y/PW91/Y_us_cc_pw91.pseudo

Atomic Number : 39
Atomic Name ...: Yttrium

Experimental Crystal Structure :{'c/a': 1.571, 'LatticeConstant': 3.6499999999999999, 'Symmetry': 'HCP'}

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              |
    |  yttrium_4.0          Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  39.    Z(valence)( 1) =  11.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.10000   a.u.|
    |  ATOMIC ENERGY =  -87.327749375 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -3.530882247         |
    |    2        410           6.00      -2.054596856         |
    |    3        420           1.00      -0.187770892         |
    |    4        500           2.00      -0.304409680         |
    |    5        510           0.00      -0.108195150         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    623     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -3.530879709     1.80                  |
    |      2     0      -0.187772489     1.80                  |
    |      3     1      -2.054593891     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.304413090     2.20                  |
    |      6     2       0.300000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 28

Y_us_cc_pw91.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)
HCP 3.6362 -1192.6555 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 5.0567 -1192.6171 0.0000 DOS FCC 38.9116 (5.0364 A) 31.6432 31.4880
BCC 4.0321 -1192.5350 0.0000 DOS BCC 39.7276 (4.0138 A) 27.5751 42.6331


  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)
HCP 3.6351 -1192.7259 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 5.0553 -1192.6880 0.0000 DOS FCC 38.2929 (5.0534 A) 31.3090 30.9100
BCC 4.0324 -1192.6044 0.0000 DOS BCC 41.0910 (4.0261 A) 27.3298 43.9995


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



Additional information

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