[Pw_forum] Pseudopotential Format

[Lilia Boeri]

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>
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