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<div class="moz-cite-prefix">I think Layla is right,<br>
the atomic label used in the code is defined character*3...<br>
all your atoms and species are called "ato", and don't ask me what
the code does with the rest...<br>
<br>
stefano<br>
<br>
On 01/12/2015 13:46, Layla Martin-Samos wrote:<br>
</div>
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cite="mid:CAGCSmJTq8kOPgx+DdotPxAVAngn-Qe22O0UAmMTqpPMFp7C54g@mail.gmail.com"
type="cite">
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<div>
<div>Dear Nirav, maybe you could try changing in your input
(ATOMIC SPECIES and ATOMIC POSITIONS) atom 1 and atom 2 by
Fe and Ni, respectively.<br>
<br>
</div>
cheers<br>
<br>
</div>
Layla<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2015-12-01 10:46 GMT+01:00 Giovanni
Cantele <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">If your
output file(s) do not show any error message, it looks like
an error (to much memory used? wall clock limit exceeded in
the case you use a queuing program? …) coming from the
operating system, not from QE.<br>
<br>
Usually, when you just find the output cut at some point
with no apparent reason, it is not du to QE failure.
Difficult to say more without further information.<br>
<br>
On which computer are you doing the calculation?<br>
<br>
Giovanni<br>
<br>
> On 01 Dec 2015, at 10:10, nirav msc <<a
moz-do-not-send="true"
href="mailto:nirav_physics85@yahoo.com"><a class="moz-txt-link-abbreviated" href="mailto:nirav_physics85@yahoo.com">nirav_physics85@yahoo.com</a></a>>
wrote:<br>
><br>
> Hello everyone,<br>
><br>
> Kindly reply your suggestions or any help for the said
problem.<br>
><br>
> Your help will be highly appreciated.<br>
><br>
><br>
> Thanking you,<br>
> Nirav Pandya,<br>
><br>
> Ph.D. Student<br>
><br>
> India<br>
> ----- Forwarded Message -----<br>
> From: nirav msc <<a moz-do-not-send="true"
href="mailto:nirav_physics85@yahoo.com">nirav_physics85@yahoo.com</a>><br>
> To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Sent: Wednesday, 25 November 2015 5:59 PM<br>
> Subject: Query during Fermi surface calculation<br>
><br>
> Dear QE users and Developers,<br>
><br>
> I am trying to calculate the fermi surface for my
system by following the steps mentioned in example 8. I am
using esspresso 5.0.2.<br>
><br>
> First I have done scf calculation, then generates the
k-points by kvecs_FS.x for preparing input file for nscf
calculation and then run the nscf calculation by preparing <a
moz-do-not-send="true" href="http://Sysname.fs_sp.in"
rel="noreferrer" target="_blank">Sysname.fs_sp.in</a> as
below:<br>
><br>
> mpirun -np 4 pw.x -in <a moz-do-not-send="true"
href="http://sysname.fs_sp.in" rel="noreferrer"
target="_blank">sysname.fs_sp.in</a>> sysname.fs_sp.out<br>
><br>
> run is going to complete after approximately 20-24
hours.<br>
><br>
> I am not getting any error but output file
sysname.fs_sp.out does not provide band calculation for all
the k-points and it stops. it does not provide any band
energies and occupation number. last part of the output file
is given below.<br>
><br>
> Starting wfc are 24 randomized atomic wfcs<br>
><br>
> total cpu time spent up to now is 7.1 secs<br>
><br>
> per-process dynamical memory: 40.0 Mb<br>
><br>
> Band Structure Calculation<br>
> Davidson diagonalization with overlap<br>
><br>
> Computing kpt #: 1<br>
> total cpu time spent up to now is 8.3 secs<br>
><br>
> Computing kpt #: 2<br>
> total cpu time spent up to now is 9.9 secs<br>
><br>
> Computing kpt #: 3<br>
><br>
> For your reference input file is given below:<br>
><br>
> &control<br>
> calculation='nscf'<br>
> restart_mode='from_scratch',<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> verbosity= 'high'<br>
> prefix='Sys_name',<br>
> wf_collect=.true.,<br>
> pseudo_dir = '/usr/share/espresso/pseudo/',<br>
> outdir='/tmp/'<br>
> /<br>
> &system<br>
> ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,<br>
> ecutwfc =80, ecutrho= 800, nbnd=29<br>
> occupations='smearing',
smearing='marzari-vanderbilt', degauss=0.01<br>
> nspin=2,<br>
> starting_magnetization(1)=0.3,
starting_magnetization(2)=0.1<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-5<br>
> mixing_beta = 0.1<br>
> /<br>
> ATOMIC_SPECIES<br>
> atom 1 55.845 Fe.pbe-nd-rrkjus.UPF<br>
> atom 2 58.6934 Ni.pbe-nd-rrkjus.UPF<br>
> ATOMIC_POSITIONS<br>
> atom 1 0.00 0.00 0.00<br>
> atom 1 0.25 0.25 0.25<br>
> atom 1 0.50 0.50 0.50<br>
> atom 2 0.75 0.75 0.75<br>
><br>
> K_POINTS<br>
> 4913<br>
><br>
> kindly provide your suggestions or corrections for the
same. Your help will be highly appreciated.<br>
><br>
> Thanking you,<br>
> Nirav Pandya,<br>
><br>
> Ph.D. Student<br>
><br>
> India<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a moz-do-not-send="true"
href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: <a moz-do-not-send="true"
href="tel:%2B39%20081%20676910" value="+39081676910">+39
081 676910</a><br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a moz-do-not-send="true"
href="http://www.researcherid.com/rid/A-1951-2009"
rel="noreferrer" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: <a moz-do-not-send="true"
href="http://people.na.infn.it/%7Ecantele"
rel="noreferrer" target="_blank">http://people.na.infn.it/~cantele</a><br>
<br>
<br>
<br>
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