[Wien] 答复: error in vorb continues...

[shamik chakrabarti]

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> 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 ENDec cc and fc_conv 1 0 1in cycle 2    ETEST: .1707528500000000   CTEST: .931178
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 3    ETEST: .0853764750000000   CTEST: .837941
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 4    ETEST: .0733316800000000   CTEST: .646557
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 5    ETEST: .1087473150000000   CTEST: .178553
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 6    ETEST: .0402296000000000   CTEST: .271393
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 7    ETEST: .0070977900000000   CTEST: .072987
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 8    ETEST: .0077021400000000   CTEST: .021560
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 9    ETEST: .0005152600000000   CTEST: .008241
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 10    ETEST: .0000041350000000   CTEST: .003155
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 11    ETEST: .0000040550000000   CTEST: .000861
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 12    ETEST: .0000028550000000   CTEST: .000366
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec cc and fc_conv 1 0 1in cycle 13    ETEST: .0000009500000000   CTEST: .000040
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER ENDec 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> 代表 Fecher, Gerhard <
> 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] im Auftrag von shamik
> chakrabarti [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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>


-- 
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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