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

[Merlin Meheut]

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 
<http://www.quantum-espresso.org/pseudo/1.3/UPF/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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100728/a31abd1f/attachment.html>