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Dear Ari, <br>
<br>
Thank you very much for your answer. I was indeed able to use this
pseudopotential. The problem is, for Ni metal, the pressure converges
at about -275kbar for the experimental structure, which is rather large
and different from the other pseudopotential available,
Ni.pbe-nd-rrkjus.UPF (which gives around +5kbars). My guess is that
this is related to the configuration: the "Ni2+" configuration used in
Ni.pbe-sp-mt_gipaw.UPF is adapted to computation of NiO or other
compounds with Ni ion, but not to Ni metal, whereas
Ni.pbe-nd-rrkjus.UPF takes the 4s1 3d9 neutral configuration. <br>
<br>
Said otherwise, I would be very interrested in a pseudopotential
transferable from Ni metal to compounds where Ni is ionic. I will give
a try at generating it, but would be very interrested in some hints on
this matter. <br>
<br>
Thanks again, <br>
<br>
Merlin Meheut<br>
<br>
<br>
<br>
Le 28/07/2010 12:16, Ari P Seitsonen a écrit :
<blockquote
cite="mid:alpine.LNX.2.00.1007281209050.28489@pcihpc19.uzh.ch"
type="cite"><br>
Dear Merlin,
<br>
<br>
You can either
<br>
<br>
1) remove the whole GIPAW part from the pseudo potential,
<br>
2) modify the pseudo potential file:
<br>
<br>
<PP_PAW_FORMAT_VERSION>
<br>
0.10000000000E+00
<br>
</PP_PAW_FORMAT_VERSION>
<br>
<br>
and
<br>
<br>
<PP_GIPAW_FORMAT_VERSION>
<br>
0.1
<br>
</PP_GIPAW_FORMAT_VERSION>
<br>
<br>
The version 4.1.2 of the code wants an integer in the latter case, so
you can modify the "0.1" into "1",
<br>
<br>
3) or you modify the source code in Modules/read_upf_v1.f90 so that it
accepts this syntax also.
<br>
<br>
Sorry for the confusion (I am partially guilty for it). Please tell
if this doesn't solve your problem.
<br>
<br>
Greetings from Zurich,
<br>
<br>
apsi
<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
<br>
Ari P Seitsonen / <a class="moz-txt-link-abbreviated" href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a class="moz-txt-link-freetext" href="http://www.iki.fi/~apsi/">http://www.iki.fi/~apsi/</a>
<br>
Physikalisch-Chemisches Institut der Universitaet Zuerich
<br>
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
<br>
<br>
On Wed, 28 Jul 2010, Merlin Meheut wrote:
<br>
<br>
<blockquote type="cite">Dear PWSCF users,
<br>
<br>
I would like to compute fcc Nickel metal using the pseudopotential
<br>
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
<br>
an issue. However, using an input very
<br>
similar to example02, the calculation fails by "not recognizing the
pseudo":
<br>
<br>
-------------------------------------------------------
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
%%%
<br>
from read_pseudo_gipaw : error # 1
<br>
UPF/GIPAW in unknown format
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<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 Ni.pbe-nd-rrkjus.UPF) :
<br>
<br>
&control
<br>
disk_io = 'default' ,
<br>
pseudo_dir = '$PBS_O_WORKDIR',
<br>
outdir = '/tmpdir/$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>
<br>
-- <br>
Merlin Méheut
<br>
Maitre de conférences LMTG- Université Paul Sabatier Toulouse 3
<br>
14 avenue Edoaurd Belin
<br>
31400 Toulouse
<br>
tel: (+33)5 61 33 26 21
<br>
Fax: (+33) 5 61 33 25 60
<br>
Mobile: (+33) 6 34 67 57 02
<br>
<br>
<br>
<br>
</blockquote>
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<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
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