Dear Blaha<div>First of all, Thank you for your quick reply.<br><div>I have done all the steps you mentioned in the previous e-mail. Unfortunately i am getting same error.</div><div>Best wishes</div><div>Rostam<br><br><div class="gmail_quote">
On Mon, May 23, 2011 at 4:32 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I have copied this file and complied it. But still i am getting this error.<br>
</blockquote>
<br></div>
Did you copy the new executable ???<br>
<br>
File copied.<br>
cd $WIENROOT/SRC_symmetry<br>
make<br>
cp symmetry ..<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
I checked with diffident version 09.2, 10.1, and 11.1 all of them were<br>
doing same thing.<br>
Please tell me if i have to do something more<br>
Thank you very much<br>
Rostam<br>
<br>
2011/5/19 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br></div>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>><div><div></div><div class="h5"><br>
<br>
Hi,<br>
I could verify your problem.<br>
<br>
Symmetry was not adapted for such a simple monoclinic CXZ case (with<br>
only one atom at the origin).<br>
<br>
Replace rstruc.f in SRC_symmetry by the attached file and recompile.<br>
<br>
Thanks for reporting<br>
<br>
Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:<br>
<br>
Dear all WIEN2k user<br>
I have a problem during the initialization of very simple<br>
structure. this is my structure:<br>
<br>
Al<br>
CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m<br>
RELA<br>
7.636043 6.156375 7.636043 90.000000 90.00000 138.091152<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Al1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
<br>
> 0<br>
--<br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671</font><div><div></div><div class="h5"><br>
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