<div dir="ltr"><div><div>Dear Gerhard,<br><br></div> Yes the error appears during volume optimization process. For the first structure the error appears during SCF.<br><br></div>with regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋 <span dir="ltr"><<a href="mailto:ly.esl@hotmail.com" target="_blank">ly.esl@hotmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Thank you for your mail.</p>
<p>I just found the Error during the compiling process.</p>
<p>I tried to run_scf of TiC with w2web server, just got that following.</p>
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<h3 class="m_1686411475512962341cjk"><font face="Liberation Serif, serif"><span lang="en-US">Show STDOUT</span></font></h3>
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<pre style="page-break-before:auto"> <font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 2 ETEST: .1707528500000000 CTEST: .931178</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 3 ETEST: .0853764750000000 CTEST: .837941</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 4 ETEST: .0733316800000000 CTEST: .646557</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 5 ETEST: .1087473150000000 CTEST: .178553</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 6 ETEST: .0402296000000000 CTEST: .271393</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 7 ETEST: .0070977900000000 CTEST: .072987</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 8 ETEST: .0077021400000000 CTEST: .021560</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 9 ETEST: .0005152600000000 CTEST: .008241</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 10 ETEST: .0000041350000000 CTEST: .003155</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 11 ETEST: .0000040550000000 CTEST: .000861</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 12 ETEST: .0000028550000000 CTEST: .000366</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 0 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">in cycle 13 ETEST: .0000009500000000 CTEST: .000040</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW0 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW1 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">LAPW2 END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">CORE END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">MIXER END</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">ec cc and fc_conv 1 1 1</span></font>
<font face="Liberation Mono, monospace"><span lang="en-US">> stop</span></font></pre>
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<div id="m_1686411475512962341x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>发件人:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>> 代表 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>><br>
<b>发送时间:</b> 2017年7月6日 6:06<br>
<b>收件人:</b> A Mailing list for WIEN2k users<br>
<b>主题:</b> Re: [Wien] error in vorb continues...</font>
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<font size="2"><span style="font-size:10pt">
<div class="m_1686411475512962341PlainText">Does the error appear only during optimization or already in a regular scf cycle ?<br>
Is your structure correct ? (in most cases of questions here in the forum it is not)<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" target="_blank">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>]<br>
Gesendet: Donnerstag, 6. Juli 2017 07:10<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] error in vorb continues...<br>
<br>
Dear wien2k users,<br>
<br>
I am sending this mail again because my earlier mail requires moderators approval to get posted. I have tried to run volume optimization of a 56 atomic system using GGA+U approach. I have applied U to V (4 atoms) & Ni (8 atoms). However,
it is failed to run indicating "error in vorb" in error file. Also, if I run x orb -up/dn it is showing no error. Error is only coming during a regular SCF (after lapw0). I am sending case.inorb file herewith this mail. Any response in this regard is eagerly
awaited.<br>
Thanks in advance.<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
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SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">
http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
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SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>Post Doctoral Research Associate</div><div style="font-size:12.8px">Dept. of Condensed Matter Physics and Material Science</div><div style="font-size:12.8px">S N Bose National Centre for Basic Sciences<br>Kolkata-700098<br>INDIA</div></div></div></div></div></div>
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