<meta http-equiv="content-type" content="text/html; charset=utf-8">Dear Blaha <div>I have copied this file and complied it. But still i am getting this error.</div><div>I checked with diffident version 09.2, 10.1, and 11.1 all of them were doing same thing.</div>
<div>Please tell me if i have to do something more</div><div>Thank you very much</div><div>Rostam<br></div><br><div class="gmail_quote">2011/5/19 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi,<br>
I could verify your problem.<br>
<br>
Symmetry was not adapted for such a simple monoclinic CXZ case (with 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:<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all WIEN2k user<br>
I have a problem during the initialization of very simple 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>
</blockquote></div>
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-- <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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