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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Hello again Pascal,

If you check the sources

http://www.abinit.org/downloads/browse-lastest-sources?currenturl=aHR0cDovL3d3d29sZC5hYmluaXQub3JnL3BhY2thZ2Uvcm9ib2RvYy8xNXBzcC9fMTNwc3BfLmh0bWw=&linkurl=Li9wc3AyaW5fRjkwLmh0bWwjcm9ib190b3Bfb2ZfZG9j&attrtype=href

you can see the gth are unfortunately hard coded to read in only s and
p. The arrays are the correct size (lmax) but no information is read
in for d,f, and the GTH psp on the web site have only the first 2
channels. This pseudo is used in particular by the bigDFT people, so
we should hear from them whether it will be easy to generalize. I
don't know gth too well - could you use hgh instead? That one is
certainly general and goes up to f projectors.

Matthieu

On Thu, May 14, 2009 at 3:12 PM, Pascal Boulet
<pascal.boulet@univ-provence.fr> wrote:
> 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
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500