[Wien] error in vorb continues...
shamik chakrabarti
shamikphy at gmail.com
Thu Jul 6 16:46:47 CEST 2017
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> 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] im Auftrag von shamik
> chakrabarti [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>> 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>] im Auftrag von 刘 洋 [
> 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>> 代表 Fecher, Gerhard <
> 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>] im Auftrag von shamik chakrabarti [
> 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>>>
> 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@
> 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 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@
> zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>]
> im Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:sh
> amikphy 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
> _______________________________________________
> Wien mailing list
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> ><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.
> tuwien.ac.at>>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> Wien mailing list
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> tuwien.ac.at>>
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> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
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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
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
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> _______________________________________________
> Wien mailing list
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> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien at 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien at 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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