[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF

[Ari P Seitsonen]

Dear Merlin,

   You can either

  1) remove the whole GIPAW part from the pseudo potential,
  2) modify the pseudo potential file:

<PP_PAW_FORMAT_VERSION>
    0.10000000000E+00
</PP_PAW_FORMAT_VERSION>

and

<PP_GIPAW_FORMAT_VERSION>
0.1
</PP_GIPAW_FORMAT_VERSION>

   The version 4.1.2 of the code wants an integer in the latter case, so 
you can modify the "0.1" into "1",

  3) or you modify the source code in Modules/read_upf_v1.f90 so that it 
accepts this syntax also.

   Sorry for the confusion (I am partially guilty for it). Please tell if 
this doesn't solve your problem.

     Greetings from Zurich,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Wed, 28 Jul 2010, Merlin Meheut wrote:

> Dear PWSCF users,
> 
> I would like to compute fcc Nickel metal using the pseudopotential
> Ni.pbe-sp-mt_gipaw.UPF, available on your website.
> I do not need the GIPAW part, but I have been said that this should not be
> an issue. However, using an input very
> similar to example02, the calculation fails by "not recognizing the pseudo":
> 
> -------------------------------------------------------
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%
>      from read_pseudo_gipaw : error #         1
>      UPF/GIPAW in unknown format
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%
> 
>      stopping ...
> --------------------------------------------------------
> 
> I use Quantum Espresso version 4.1.2.
> 
> Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF) :
> 
> &control
>            disk_io = 'default' ,
>     pseudo_dir     = '$PBS_O_WORKDIR',
>     outdir         = '/tmpdir/$PBS_O_LOGNAME/',
>     tprnfor        = .true.,
>     tstress        = .true.,
>     calculation    = 'scf'
>     prefix         = 'ni',
>     verbosity      = 'high',
>  /
> &system
>     ibrav=2, celldm(1) =6.65, nat=  1, ntyp= 1,
>     nspin=2,
>     starting_magnetization(1)=0.5,
>     degauss=0.02,
>     smearing='mp',
>     occupations='smearing',
>     ecutwfc =27.0
>     ecutrho =300.0
>  /
> &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Ni  58.6934  Ni.pbe-sp-mt_gipaw.UPF
> ATOMIC_POSITIONS
>  Ni 0.00 0.00 0.00
> K_POINTS AUTOMATIC
> 8 8 8 1 1 1
> 
> Thanks for any help,
> 
> Merlin Meheut
> 
> -- 
> Merlin Méheut
> Maitre de conférences 
> LMTG- Université Paul Sabatier Toulouse 3
> 14 avenue Edoaurd Belin
> 31400 Toulouse
> tel: (+33)5 61 33 26 21
> Fax: (+33) 5 61 33 25 60
> Mobile: (+33) 6 34 67 57 02
> 
> 
>