Full path : dacapo/psp/Ti/PW91/ti_us_gga_4elec_f.pseudo

Atomic Number : 22
Atomic Name ...: Titanium

Experimental Crystal Structure :{'Symmetry': 'HCP', 'LatticeConstant': 2.95, 'c/a': 1.588}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   3   2              |
    |  titanium             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  22.    Z(valence)\( 1\) =   4.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -21.612955884 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -0.460563631         |
    |    2        320           1.00      -0.690705194         |
    |    3        410           1.00      -0.190554685         |
    |  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) =    607     |
    |  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       0.000000000     2.90                  |
    |      2     0       0.500000000     2.90                  |
    |      3     1       0.000000000     2.80                  |
    |      4     1       0.500000000     2.80                  |
    |      5     2      -0.460468361     2.40                  |
    |      6     2      -1.000000000     2.40                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 35

ti_us_gga_4elec_f.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations using precision: low
All calculations non spin-polarized.

Python script for each calculation can be found using the link in the Crystal column

Crystal a0 (A)e0 (eV/atom)B (Mbar)Magn. Moment(Bohr Magneton)Density Of States Plot
HCP 2.9686 -305.0831 1.5465 0.0000 DOS HCP
FCC 4.1654 -305.0323 0.2742 0.0000 DOS FCC
BCC 3.3022 -304.9774 0.5423 0.0000 DOS BCC


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


Additional information

Additional information for the pseudo-potential can be found in the cvs text file