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[Pascal Boulet <pascal.boulet@univ-provence.fr>]

Dear all,


Back with my problem of pseudopotential translation here are some details:

So, the original (CPMD format) psp is the folllowing:

 &ATOM
  Z = 6.000000
  ZV =  4.00000000000000000
  XC = 1134        .6666666667
  TYPE = NORMCONSERVING GOEDECKER
 &END
 &INFO
 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 > C   SG_PBE_DCACP / C6H6 CCSD(T) H2 CI
 >  Phys. Rev. B, 75, 205131 (2007)
 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 &END
 &POTENTIAL
 GOEDECKER
  4                                    LMAX
  0.338471240000000          RC
 2   -8.80367397600000        1.33921085500000       #C C1 C2
  0.302575747000000        1    9.62248665500000       H(s) 11 12 22
  0.291506936000000        0 H(p) no projector
   0.00000000000000D+000   0 H(d) no projector
   2.840503122591976        1   -5.7944014197151077E-004  H(f) 11 12 22
&END

My translation into ABINIT format is:
Goedecker Teter Hutter type DCACP pseudopotential for C
6    4     070301                                                                                                   zatom,zion,pspdat
2    11      3     0      2001     0.                                                                             pspcod,pspxc,lmax,lloc,mmax,r2well
 0.33847124      -8.80367398             1.33921085               0.               0.    rloc c1 c2 c3 c4
 0.30257575        9.62248665             0.                                                           rs  h1s  h2s
 0.29150694        0.00000000                                                                           rp  h1p 
 0.00000000        0.00000000                                                                           rd  h1d
 2.84050312      -5.79440e-4                                                                             rf  h1f 

I guess lmax=3. I am not sure about  lloc  but this does not change anything to the reading of the projectors.

Now, here is the ABINIT log  file pertaining to the psp :

...
  read the values zionpsp=  4.0 , pspcod=   2 , lmax=   3
 iofn2 : deduce mpsang  =   4, n1xccc  =   0.
...
 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         2
  lmnmax =         1   lnmax =         1   mband =         9  mffmem =         1
P  mgfft =        27   mkmem =         1 mpssoang=         4     mpw =        66
  mqgrid =      3001   natom =         4    nfft =      2700    nkpt =         1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        24  n1xccc =         0  ntypat =         1  occopt =         1
================================================================================

I note that lmnmax=lnmax=1 in the table. But I do not know if it is related to lmax.
Further down in the log file I have:

 Goedecker Teter Hutter type DCACP pseudopotential for C
   6.00000   4.00000     70301                znucl, zion, pspdat
    2   11    3    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
 rloc=   0.3384712
  cc1=  -8.8036740; cc2=   1.3392108; cc3=   0.0000000; cc4=   0.0000000
  rrs=   0.3025757; h1s=   9.6224867; h2s=   0.0000000
  rrp=   0.2915069; h1p=   0.0000000
-  Local part computed in reciprocal space.

The d and f projectors are not present.

Thank you for your advices.

Pascal

-- 
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, Bat. MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet