Campos cvs path : dacapo/psp/Ti/PW91/ti_us_gga.pseudo

Atomic Number : 22
Atomic Name ...: Titanium

Experimental Crystal Structure :{'c/a': 1.5880000000000001, 'LatticeConstant': 2.9500000000000002, 'Symmetry': 'HCP'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Ti (US s-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  22.    Z(valence)( 1) =  12.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY = -116.605461713 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -4.603991786         |
    |    2        310           6.00      -2.854569054         |
    |    3        320           2.00      -0.317566634         |
    |    4        400           2.00      -0.331295986         |
    |    5        410           0.00      -0.110460902         |
    |  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) =    663     |
    |  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      -4.603994436     1.80                  |
    |      2     0      -0.317567900     1.80                  |
    |      3     1      -4.603994436     1.80                  |
    |      4     1      -0.331298207     1.80                  |
    |      5     2      -2.859347417     2.00                  |
    |      6     2      -0.331298207     2.00                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 32

ti_us_gga.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 2.9292 -1593.1334 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.1043 -1593.0887 0.0000 DOS FCC 120.1851 (4.0829 A) 59.5702 117.0098
BCC 3.2548 -1593.0413 0.0000 DOS BCC 99.6999 (3.2348 A) 43.5325 103.9276


  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 2.9300 -1593.1646 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.1058 -1593.1197 0.0000 DOS FCC 104.2024 (4.1154 A) 56.6986 101.1406
BCC 3.2554 -1593.0714 0.0000 DOS BCC 113.7083 (3.2605 A) 43.5411 115.9455


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



Additional information