[Pw_forum] Hi, how to generate the pseudopotentials of I element?

[Axel Kohlmeyer]

On Wed, 24 Jan 2007, yupiaofei(SDU) wrote:

YP> for example, i want to generate the pseudopotentials of I elements? What should i do?
YP> 
YP> This is USPP of I used in CASTEP.  Can we obtain some help from these datas?

those are parameters for a vanderbilt uspp. it should be rather 
straightforward to recreate the potential with the vanderbilt 
code and then convert them to UPF with uspp2upf.x. 

regardless of how well the reproduction of those parameters work,
i would recommend to do careful transferability tests. 

axel.

YP> 
YP>  Ultrasoft potential generated using the setting
YP> suggested by Prof. Lee group (I_sml_01).
YP> 
YP>     ============================================================
YP>     |  pseudopotential report: version  7.2.1 date  6-11-1998  |
YP>     ------------------------------------------------------------
YP>     |  I                         ceperley-alder exchange-corr  |
YP>     |  z =  53.    zv =   7.    exfact =    .00000             |
YP>     |                            etot  = -23.02217             |
YP>     |  index    orbital      occupation    energy              |
YP>     |    1        500           2.00       -1.30               |
YP>     |    2        510           5.00        -.53               |
YP>     |  keyps = 3     ifpcor = 0                                |
YP>     |  rinner =      1.60     for L=    1                      |
YP>     |  rinner =      1.60     for L=    2                      |
YP>     |  rinner =      1.60     for L=    3                      |
YP>     |    new generation scheme:                                |
YP>     |    nbeta =  4     kkbeta =  645     rcloc =    2.0000    |
YP>     |    ibeta    l     epsilon   rcut                         |
YP>     |      1       0      -1.30   2.00                         |
YP>     |      2       0        .00   2.00                         |
YP>     |      3       1       -.53   2.00                         |
YP>     |      4       1        .00   2.00                         |
YP>     |  lloc   = 2  eloc   =    .000                            |
YP>     |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |
YP>     |  all electron calculation used koelling-harmon equation  |
YP>     |         ************logarithmic mesh************         |
YP>     ============================================================
YP> 
YP>                           Convergence test
YP>                           ----------------
YP> I2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom, LDA
YP> Fractional coordinates: 
YP> (0.71102   0.72156   0.71658) and (0.44630   0.45485   0.44986)
YP> 
YP> =============================================================
YP> Ecut           Etot       dE            Force on atom 1
YP> (eV)           (eV)    (eV/atom)            (eV/A)
YP> -------------------------------------------------------------
YP> 150 (COARSE)  -628.946   0.225   -0.82947  -0.98877  -0.42398
YP> 175 (MEDIUM)  -628.985   0.206   -0.69620  -0.68307  -0.60302
YP> 200           -629.167   0.115   -0.72123  -0.71046  -0.62692
YP> 210 (FINE)    -629.231   0.083   -1.11127  -0.71342  -0.63400
YP> 230           -629.325   0.036   -0.92169  -0.94618  -1.05568
YP> 240 (PRECISE) -629.348   0.024   -0.95878  -0.89582  -0.93315
YP> 280           -629.376   0.010   -0.95180  -0.90413  -0.92772
YP> 320           -629.383   0.006   -0.95300  -0.90585  -0.92960
YP> 400           -629.395   0.001   -0.96039  -0.92010  -0.95487
YP> 450           -629.395   0.000   -0.96071  -0.92041  -0.95521
YP> 800           -629.396           -0.94534  -0.90747  -0.92607
YP> =============================================================
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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