<div dir="ltr">Dear Gerhard,<div><br></div><div> The calculation for original structure is running fine. The error has come during the SCF of -10% structure. Why it has come during structure optimization? Does it mean that 10% reduced structure is wrong in such a way, the error appears during -orb calculation?? </div><div><br></div><div>Looking forward to your suggestions.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 6, 2017 at 2:18 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">whoever you are,<br>
I think you are answering the wrong topic<br>
<span class=""><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>
</span>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von 刘 洋 [<a href="mailto:ly.esl@hotmail.com">ly.esl@hotmail.com</a>]<br>
Gesendet: Donnerstag, 6. Juli 2017 10:40<br>
<span class="">An: A Mailing list for WIEN2k users<br>
</span>Betreff: [Wien] 答复: 答复: error in vorb continues...<br>
<span class="im HOEnZb"><br>
I ran the TiC structure as the usersguide. After ran SCF cycle, the STDOUT showed that.<br>
<br>
I'm a little confused with 'put the first structure into a separate folder and whether or not it converges'?<br>
<br>
<br>
Yang<br>
<br>
</span><div class="HOEnZb"><div class="h5">发送自 Outlook<<a href="http://aka.ms/weboutlook" rel="noreferrer" target="_blank">http://aka.ms/<wbr>weboutlook</a>><br>
<br>
<br>
______________________________<wbr>__<br>
发件人: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>> 代表 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>><br>
发送时间: 2017年7月6日 7:09<br>
收件人: A Mailing list for WIEN2k users<br>
主题: Re: [Wien] 答复: error in vorb continues...<br>
<br>
Does it run for your original structure ?<br>
<br>
Did you first run a scf cycle for the original structure before you started anything about optimization and the calculation converged ?<br>
If not, you should try this first.<br>
<br>
If you did, then put the first structure into a separate folder and try whether or not it converges.<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">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
Gesendet: Donnerstag, 6. Juli 2017 08:45<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] 答复: error in vorb continues...<br>
<br>
Dear Gerhard,<br>
<br>
Yes the error appears during volume optimization process. For the first structure the error appears during SCF.<br>
<br>
with regards,<br>
<br>
On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋 <<a href="mailto:ly.esl@hotmail.com">ly.esl@hotmail.com</a><mailto:<a href="mailto:ly.esl@hotmail.com">ly.<wbr>esl@hotmail.com</a>>> wrote:<br>
<br>
Thank you for your mail.<br>
<br>
I just found the Error during the compiling process.<br>
<br>
I tried to run_scf of TiC with w2web server, just got that following.<br>
<br>
<br>
<br>
Show STDOUT<br>
<br>
<br>
<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 2 ETEST: .1707528500000000 CTEST: .931178<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 3 ETEST: .0853764750000000 CTEST: .837941<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 4 ETEST: .0733316800000000 CTEST: .646557<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 5 ETEST: .1087473150000000 CTEST: .178553<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 6 ETEST: .0402296000000000 CTEST: .271393<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 7 ETEST: .0070977900000000 CTEST: .072987<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 8 ETEST: .0077021400000000 CTEST: .021560<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 9 ETEST: .0005152600000000 CTEST: .008241<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 10 ETEST: .0000041350000000 CTEST: .003155<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 11 ETEST: .0000040550000000 CTEST: .000861<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 12 ETEST: .0000028550000000 CTEST: .000366<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 0 1<br>
in cycle 13 ETEST: .0000009500000000 CTEST: .000040<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
<br>
<br>
发送自 Outlook<<a href="http://aka.ms/weboutlook" rel="noreferrer" target="_blank">http://aka.ms/<wbr>weboutlook</a>><br>
<br>
<br>
______________________________<wbr>__<br>
发件人: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>> 代表 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>><br>
发送时间: 2017年7月6日 6:06<br>
收件人: A Mailing list for WIEN2k users<br>
主题: Re: [Wien] error in vorb continues...<br>
<br>
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">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com">sh<wbr>amikphy@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>
______________________________<wbr>_________________<br>
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______________________________<wbr>_________________<br>
Wien mailing list<br>
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<br>
<br>
<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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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <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>
</div>