[Wien] Error information during installation of WIEN2k_16.1 on CentOs7

Thu Jul 6 10:56:55 CEST 2017

and what is the problem ?

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 刘 洋 [ly.esl at hotmail.com]
Gesendet: Donnerstag, 6. Juli 2017 08:18
An: A Mailing list for WIEN2k users
Betreff: [Wien] 答复:  error in vorb continues...

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> 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
_______________________________________________
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@zeus.theochem.tuwien.ac.at/index.html