<html><body><div style="color:#000; background-color:#fff; font-family:tahoma, new york, times, serif;font-size:12pt">hi dear ali<br>I use wien12.<br>I could not solve my problem up to now.<br>can you help me, please?<br><div><span><br></span></div><div><br></div> <div style="font-family: tahoma,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> ali ghafari <aaghafari@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, February 25, 2013 11:10 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;">Which version of Wien2k you are using?<br><br><div><span>Ali</span></div><div><br></div> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> Hajar Nejati <hajar.nejatipoor@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, February 25, 2013 12:46 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; font-size: 12pt;"><div><span>Thank you very much dear </span><font face="Arial" size="2">Gavin.</font></div><div><br></div> <div style="font-family: tahoma,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday, February 24, 2013 2:52 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] mbj scf error<br> </font> </div> <br>
<div id="yiv1850788481">
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<div class="yiv1850788481moz-cite-prefix">These old posts might be helpful:<br>
<br>
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html<br>
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html<br>
<br>
On 2/24/2013 4:04 AM, Hajar Nejati wrote:<br>
</div>
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; font-size: 12pt;">dear hossein<br>
I calculate scf without parallel calculations, but the error
repeat.<br>
lapw1.error :<br>
Error in LAPW1<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
<div><span><br>
</span></div>
<div><br>
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<div style="font-family: tahoma,new york,times,serif; font-size: 12pt;">
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">
<div dir="ltr"> <font face="Arial" size="2">
<hr size="1"> <b><span style="font-weight: bold;">From:</span></b>
hossien rahnama <a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:h_rahnamay@yahoo.com" target="_blank" href="mailto:h_rahnamay@yahoo.com"><h_rahnamay@yahoo.com></a><br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users
<a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Sunday, February 24, 2013 1:28 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] mbj scf error<br>
</font> </div>
<br>
<div id="yiv1850788481">
<div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><span style="">
<div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv1850788481MsoNormal">Dear Hajar,</div>
<div style="text-align: left; margin: 0cm 0cm 0pt; unicode-bidi: embed; direction: ltr;" class="yiv1850788481MsoNormal">Please try without
parallel<span style=""> calculations.</span></div>
<div style=""><var id="yiv1850788481yui-ie-cursor"></var><br class="yiv1850788481yui-cursor">
</div>
<div> </div>
<div>Dr. H.A.Rahnamaye Aliabad,<br>
Assistant Professor,<br>
Department of physics,Hakim Sabzevari University,<br>
Sabzevar,Iran<br>
Tel:+98-571-4003155<br>
Fax:+98-571-4411161<br>
Academic <a rel="nofollow" class="yiv1850788481moz-txt-link-abbreviated" ymailto="mailto:email:rahnama@sttu.ac.ir" target="_blank" href="mailto:email:rahnama@sttu.ac.ir">email:rahnama@sttu.ac.ir</a><br>
</div>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">
<div dir="ltr"><font face="Arial" size="2">
<b><span style="font-weight: bold;">From:</span></b>
Hajar Nejati
<a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:hajar.nejatipoor@yahoo.com" target="_blank" href="mailto:hajar.nejatipoor@yahoo.com"><hajar.nejatipoor@yahoo.com></a><br>
<b><span style="font-weight: bold;">To:</span></b>
wien2k (for send question)
<a rel="nofollow" class="yiv1850788481moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Sunday, February 24, 2013 1:14 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
[Wien] mbj scf error<br>
</font></div>
<br>
<div id="yiv1850788481">
<div>
<div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;">
<div style="font-family: tahoma,new york,times,serif; font-size: 12pt;">
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<div id="yiv1850788481yui_3_7_2_16_1361612063067_55">
<div style="background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 12pt;" id="yiv1850788481yui_3_7_2_16_1361612063067_54" class="yiv1850788481yui_3_7_2_16_1361612063067_49">
<div id="yiv1850788481yui_3_7_2_16_1361610800556_39">dear
all wien users</div>
<div id="yiv1850788481yui_3_7_2_16_1361610800556_39">I
want to calculate
band structure of
graphane using mbj
method for
XC-potential.<br>
At first, I copy
case.inm_vresp in
my directory(to
graphane.inm_vresp),
then i edit
graphane.in0
(change NR2V to
R2V) and run
single cycle.<br id="yiv1850788481yui_3_7_2_16_1361612063067_130">
</div>
<div id="yiv1850788481yui_3_7_2_16_1361610800556_39">I
run a scf
(run_lapw -p -ec
0.0001), after
edition of
graphane.in0
[option
xc(default=13) to
28] and
graphane.in0_grr
[option xc to 50].
this error appear
after one or two
cycle and the scf
stoped:</div>
LAPW0 END<br>
LAPW0 END<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
SECLR4 - Error<br>
<div id="yiv1850788481yui_3_7_2_16_1361610800556_39">...<br>
</div>
<div style="background-color: transparent; font-style: normal; font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 16px;" id="yiv1850788481yui_3_7_2_16_1361610800556_39" class="yiv1850788481yui_3_7_2_16_1361612063067_50">please help me about
this error.</div>
<div style="background-color: transparent; font-style: normal; font-family: tahoma,new york,times,serif; color: rgb(0, 0, 0); font-size: 16px;" id="yiv1850788481yui_3_7_2_16_1361610800556_39" class="yiv1850788481yui_3_7_2_16_1361612063067_51">hajar nejati<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</span></div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</div>
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