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 M?heut
> Maitre de conf?rences
> LMTG- Universit? 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
>
>
>
