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Dear PWSCF users, <br>
<br>
I would like to compute fcc Nickel metal using the pseudopotential
Ni.pbe-sp-mt_gipaw.UPF, available on your website. <br>
I do not need the GIPAW part, but I have been said that this should not
be an issue. However, using an input very <br>
similar to example02, the calculation fails by "not recognizing the
pseudo": <br>
<br>
-------------------------------------------------------<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
from read_pseudo_gipaw : error # 1
<br>
UPF/GIPAW in unknown format
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
<br>
stopping ...
<br>
--------------------------------------------------------<br>
<br>
I use Quantum Espresso version 4.1.2.<br>
<br>
Below is my input file (which works with pseudo <span class="grigio"><a
href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Ni.pbe-nd-rrkjus.UPF"
class="aranciolink">Ni.pbe-nd-rrkjus.UPF</a><!-- pbe-nd-rrkjus-->)</span>
: <br>
<br>
&control
<br>
disk_io = 'default' ,
<br>
pseudo_dir = '$PBS_O_WORKDIR',
<br>
outdir = '<i class="moz-txt-slash"><span class="moz-txt-tag">/</span>tmpdir<span
class="moz-txt-tag">/</span></i>$PBS_O_LOGNAME/',
<br>
tprnfor = .true.,
<br>
tstress = .true.,
<br>
calculation = 'scf'
<br>
prefix = 'ni',
<br>
verbosity = 'high',
<br>
/
<br>
&system
<br>
ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
<br>
nspin=2,
<br>
starting_magnetization(1)=0.5,
<br>
degauss=0.02,
<br>
smearing='mp',
<br>
occupations='smearing',
<br>
ecutwfc =27.0
<br>
ecutrho =300.0
<br>
/
<br>
&electrons
<br>
conv_thr = 1.0d-8
<br>
mixing_beta = 0.7
<br>
/
<br>
ATOMIC_SPECIES
<br>
Ni 58.6934 Ni.pbe-sp-mt_gipaw.UPF
<br>
ATOMIC_POSITIONS
<br>
Ni 0.00 0.00 0.00
<br>
K_POINTS AUTOMATIC
<br>
8 8 8 1 1 1
<br>
<br>
Thanks for any help, <br>
<br>
Merlin Meheut<br>
<pre class="moz-signature" cols="72">--
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
</pre>
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