Dear Dr. Blaha,<div>I did what you told me to do. But it did not work. Thanks a lot. (I also typed "make" and "cp symmetry".</div><div><br></div><div><br></div><div>Yundi<br><br><div class="gmail_quote">
On Tue, Sep 13, 2011 at 6:42 AM, Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear Dr.Blaha,<br>
Thanks for the mail.<br>
Do I have to make and compile SRC_symmetry again<br>
<br>
Suddhasattwa<br>
<br>
<br>
-----Original Message-----<br>
From: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
[mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Peter Blaha<br>
Sent: Tuesday, September 13, 2011 6:53 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] ERROR: negative position in rstruc. Please report<br>
<div><div></div><div class="h5"><br>
You can use the attached rstruct.f and put it into SRC_symmetry.<br>
<br>
Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:<br>
> Dear Wien2k users,<br>
><br>
> I have initialized the following structure with P1 symmetry through w2web<br>
><br>
> 7.952767 7.952767 14.226180 116.561470 116.561470 53.132707<br>
><br>
> Fe 0.729167 0.395833 0.937500<br>
><br>
> Fe 0.395833 0.729167 0.937500<br>
><br>
> Fe 0.875000 0.875000 0.125000<br>
><br>
> Co 0.604167 0.270833 0.062500<br>
><br>
> Fe 0.270833 0.604167 0.062500<br>
><br>
> Fe 0.750000 0.750000 0.250000<br>
><br>
> Fe 0.479167 0.145833 0.187500<br>
><br>
> Fe 0.145833 0.479167 0.187500<br>
><br>
> Fe 0.625000 0.625000 0.375000<br>
><br>
> Fe 0.354167 0.020833 0.312500<br>
><br>
> Co 0.020833 0.354167 0.312500<br>
><br>
> Fe 0.500000 0.500000 0.500000<br>
><br>
> Fe 0.854167 0.520833 0.812500<br>
><br>
> Co 0.520833 0.854167 0.812500<br>
><br>
> Fe 1.000000 1.000000 1.000000<br>
><br>
> Co 0.229167 0.895833 0.437500<br>
><br>
> Co 0.895833 0.229167 0.437500<br>
><br>
> Fe 0.375000 0.375000 0.625000<br>
><br>
> Fe 0.104167 0.770833 0.562500<br>
><br>
> Co 0.770833 0.104167 0.562500<br>
><br>
> Fe 0.250000 0.250000 0.750000<br>
><br>
> Co 0.979167 0.645833 0.687500<br>
><br>
> Co 0.645833 0.979167 0.687500<br>
><br>
> Fe 0.125000 0.125000 0.875000<br>
><br>
> However, during x symmetry, the following message comes<br>
><br>
> Alpha(3) lt 89.8 rset to 90.1<br>
><br>
> ERROR: negative position in rstruc. Please report<br>
><br>
> Can anybody suggest how to resolve the issue<br>
><br>
> Thanks<br>
><br>
> Suddhasattwa<br>
><br>
><br>
><br>
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<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-15671" value="+4315880115671">+43-1-58801-15671</a> FAX: <a href="tel:%2B43-1-58801-15698" value="+4315880115698">+43-1-58801-15698</a><br>
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