[Wien] error in vorb continues...

Fecher, Gerhard fecher at uni-mainz.de
Thu Jul 6 17:18:31 CEST 2017 

Did you check whether this is the only structurefile that does not work ?
You may try to run the optimize job in the reversed order with largest volume first.

Also check the scf_xxx and output_xxx files if any warnings or numerical overflows appear.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com]
Gesendet: Donnerstag, 6. Juli 2017 16:46
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] error in vorb continues...

Dear Gerhard,

                 I have done 0% reduction during a normal SCF run, while have done 6% reduction during volume optimization run. No, I have not received any other error files other than uporb.error.

with regards,

On Thu, Jul 6, 2017 at 7:30 PM, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
I guess youre rmt's are too large,
did you reduce them during initialisation (when saving the structure) to account for the 10% volume reduction ?

Did you receive other error files that were not empty ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:shamikphy at gmail.com>]
Gesendet: Donnerstag, 6. Juli 2017 14:38
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 答复: 答复: error in vorb continues...

Dear Gerhard,

                  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??

Looking forward to your suggestions.

with regards,

On Thu, Jul 6, 2017 at 2:18 PM, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>>> wrote:
whoever you are,
I think you are answering the wrong topic

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] im Auftrag von 刘 洋 [ly.esl at hotmail.com<mailto:ly.esl at hotmail.com><mailto:ly.esl at hotmail.com<mailto:ly.esl at hotmail.com>>]
Gesendet: Donnerstag, 6. Juli 2017 10:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] 答复:   答复: error in vorb continues...

I ran the TiC structure as the usersguide. After ran SCF cycle, the STDOUT showed that.

I'm a little confused with 'put the first structure into a separate folder and whether or not it converges'?


Yang

发送自 Outlook<http://aka.ms/weboutlook>


________________________________
发件人: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>> 代表 Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>>>
发送时间: 2017年7月6日 7:09
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] 答复: error in vorb continues...

Does it run for your original structure ?

Did you first run a scf cycle for the original structure before you started anything about optimization and the calculation converged ?
If not, you should try this first.

If you did, then put the first structure into a separate folder and try whether or not it converges.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] im Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:shamikphy at gmail.com><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com>>]
Gesendet: Donnerstag, 6. Juli 2017 08:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 答复: error in vorb continues...

Dear Gerhard,

                Yes the error appears during volume optimization process. For the first structure the error appears during SCF.

with regards,

On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋 <ly.esl at hotmail.com<mailto:ly.esl at hotmail.com><mailto:ly.esl at hotmail.com<mailto:ly.esl at hotmail.com>><mailto:ly.esl at hotmail.com<mailto:ly.esl at hotmail.com><mailto:ly.esl at hotmail.com<mailto:ly.esl at hotmail.com>>>> wrote:

Thank you for your mail.

I just found the Error during the compiling process.

I tried to run_scf of TiC with w2web server, just got that following.



Show STDOUT



 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 2    ETEST: .1707528500000000   CTEST: .931178
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 3    ETEST: .0853764750000000   CTEST: .837941
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 4    ETEST: .0733316800000000   CTEST: .646557
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 5    ETEST: .1087473150000000   CTEST: .178553
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 6    ETEST: .0402296000000000   CTEST: .271393
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 7    ETEST: .0070977900000000   CTEST: .072987
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 8    ETEST: .0077021400000000   CTEST: .021560
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 9    ETEST: .0005152600000000   CTEST: .008241
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 10    ETEST: .0000041350000000   CTEST: .003155
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 11    ETEST: .0000040550000000   CTEST: .000861
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 12    ETEST: .0000028550000000   CTEST: .000366
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 0 1
in cycle 13    ETEST: .0000009500000000   CTEST: .000040
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 1

>   stop


发送自 Outlook<http://aka.ms/weboutlook>


________________________________
发件人: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>>> 代表 Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>>>>
发送时间: 2017年7月6日 6:06
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] error in vorb continues...

Does the error appear only during optimization or already in a regular scf cycle ?
Is your structure correct ? (in most cases of questions here in the forum it is not)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>>] im Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:shamikphy at gmail.com><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com>><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com>>>]
Gesendet: Donnerstag, 6. Juli 2017 07:10
An: A Mailing list for WIEN2k users
Betreff: [Wien] error in vorb continues...

Dear wien2k users,

                   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.
Thanks in advance.

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
_______________________________________________
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_______________________________________________
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--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
_______________________________________________
Wien mailing list
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SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
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SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA

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