[Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials

[Ali KACHMAR]

Dear Paolo,

Thanks for the reply. I am using another version of cpmd2upf.x which prompts :

/espresso-4.2.1/upftools$ ./cpmd2upf.x 
Input file > 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                 |                
    ============================================================                
lmax to use. (max. 2) > 2
l local (max. 2) >  

I was using the correct LMAX and not the correct local l which is given in the pseudopotential report.


Thanks again,

Ali


> From: giannozz at democritos.it
> Date: Sun, 20 Jan 2013 11:48:38 +0100
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials
> 
> 
> 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.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
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