<div dir="ltr">Dear Gerhard and Lyudmila,<div><br></div><div> Thank you for your responses. I didn't set up the case.indm file while put the -dm switch on in runsp_lapw. Now its running fine. Thank you once again.</div><div><br></div><div>with regards, </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">you have only 8 symmetry operations, I would expect 16 !<br>
<br>
how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume<br>
is the struct file the original one ?<br>
<br>
any warnings during initialisation ?<br>
did you run a scf cycle for the structure ? Does it run without errors<br>
<br>
you don't give enough information<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
Gesendet: Mittwoch, 11. Januar 2017 08:33<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Volume optimization Calculation stopped at its very first cycle<br>
<div><div class="h5"><br>
Dear wien2k users,<br>
<br>
I am trying to run volume optimization (by keeping a:b:c = constant) for a cubic cell. However, at its very first cycle it shows an error;<br>
" error: command /home/wien2k/Wien2k_5_7_2015/<wbr>WIEN2k/lapw2 uplapw2.def failed". I am sending the struct file herewith this mail.<br>
<br>
Any response in this regard will be helpful for us.<br>
<br>
Thanking you,<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Associate<br>
Electroceramics Lab<br>
Dept. of Metallurgical & Materials Engineering<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Shamik Chakrabarti<br>Research Associate</div><div><span style="font-size:12.8px">Electroceramics Lab</span><br>Dept. of Metallurgical & Materials Engineering<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div></div></div></div></div>
</div>