[Pw_forum] Pseudopotential Format

[Stefano de Gironcoli]

In the upftools directory of the distribution there is the file UPF that 
contains the definition of UPF format.
UPF stores pseudopotentials in the KB form.
There is a local potential and a series of projectors.  
Potentials for individual angular momenta ARE NOT stored.
The choice of lloc (to be provided when converting the pseudopotential 
to UPF format) determines which semilocal potential is used as the local 
one.

Stefano de Gironcoli


Lilia Boeri wrote:

>Dear PWSCF users,
>
>
>I have been trying to convert a Li pseudopotential downloaded from the 
>ABINIT database (LDA TM pseudopotential generated with the FHI98 code) to PWSCF 
>UPF format; I thought I had succeeded in the conversion 
>because the total energies and other properties (bulk modulus, phonon 
>frequencies etc) were very similar in the two programs (the difference in 
>total energies is of the order of 1mRy). The problem is that when I looked 
>at the scf potential in real space given by the two programs the shape was 
>not the same... The difference is really in the ionic part, which means 
>that the pseudopotential is not the same in the two calculations. 
>
>- Has any of you had any experience in converting the pseudopotentials 
>from one code to the other?
>- Where can I find documentation about the UPF format ? I have a doubt 
>about the meaning of the "maximum angular component"? What is the 
>difference between this and the "number of wavefunctions and number of 
>projectors"? Where should I type the l local?
>
>Sorry for the confusion, thank you in advance for your response,
>Lilia
>
>p.s. I am attaching the headers of the two files, in case any of you 
>notice what is wrong in my conversion
>
>-----------------------------------------------------
>ABINIT
>-----------------------------------------------------
>lithium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang 
>(1992), l= 2 local
>  3.000  1.000    021003              zatom,zion,pspdat
>   6         7    3   2    433     0       
>pspcod,pspxc,lmax,lloc,mmax,r2well
>  4.763  1.000  0.000                 rchrg, fchrg, qchrg
>5--- These two lines are available for giving more information, later
>6
>7-Here follows the cpi file from the fhi98pp code-
>1.00000E+00    4    <---- This should be the valence charge and the number 
>of wavefunctions
> 0.0000    0.0000    0.0000   0.0000
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>  0.0000    .00e+00   .00e+00
>433  0.10247000000000E+01 
>
>----------------------------------------------------------
>UPF
>----------------------------------------------------------
>
><PP_HEADER>
>   0                   Version Number
>  Li                   Element
>   NC                  Norm - Conserving pseudopotential
>    T                  Nonlinear Core Correction
> SLA PW   NOGX NOGC     Exchange-Correlation functional
>    1.00000000000      Z valence
>    0.00000000000      Total energy
>  0.0000000  0.0000000 Suggested cutoff for wfc and rho
>    3                  Max angular momentum component
>  433                  Number of points in mesh
>    4    3             Number of Wavefunctions, Number of Projectors
> Wavefunctions         nl  l   occ
>                       2s  0  1.00
>                       2p  1  0.00
>                       3d  2  0.00
>                       4f  3  0.00
></PP_HEADER>
>-----------------------------------------------------------
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>