[Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials

[Paolo Giannozzi]

On Jan 20, 2013, at 4:36 , Ali KACHMAR wrote:

> I was sure I used the correct LMAX and found not for the local part.

"found not" what? this is what I get. The code prompts for "local L".
Orbital labels and occupancies are used only to start the calculation,
and maybe not even for that in CP.

$ ~/trunk/espresso/upftools/cpmd2upf.x As_MT_GIA_BLYP.psp
Radial grid r(i) has  168 points
Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with:
amesh = value read from file =   0.062500
     ============================================================
     |    Pseudopotential Report                                |
     ------------------------------------------------------------
     |  Atomic Symbol                   :  As                   |
     |  Atomic Number                   :  33                   |
     |  Number of valence states        :   3                   |
     |  Trouiller-Martins normconserving PP                     |
     |  Exchange-Correlation Functional :                       |
     |     Slater exchange :  0.6667                            |
     |     LDA correlation : Lee-Yang-Parr                      |
     |     Exchange GC     : Becke (1988)                       |
     |     Correlation GC  : LYP                                |
     |  Electron Configuration :                                |
     |  As 4s1 4p1.75 4d.25 Rc=1.45 1.65 2.56 MT BLYP           |
     |  USE L=0 AS LOCAL  and LMAX=D                            |
     |  Generated by P. Giannozzi, 25 Nov. 1998                 |
     ============================================================
max L to use ( <= 2 ) > 2
local L ( <= 2 ), Rc for local pot (au) > 0 1.45
Assuming DFT: BLYP . Please check this is what you want
Wavefunction # 1: label (e.g. 4s), occupancy > 4s 1.
Wavefunction # 2: label (e.g. 4s), occupancy > 4p 1.75
Wavefunction # 3: label (e.g. 4s), occupancy > 4d 0.25
Pseudopotential successfully converted
Output PP file in UPF format :  As_MT_GIA_BLYP.psp.UPF
Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222