[Wien] 答复: Error information during installation of WIEN2k_16.1 on CentOs7
Fecher, Gerhard
fecher at uni-mainz.de
Thu Jul 6 12:34:32 CEST 2017
Obviously, you did not calculate anything
I think no one can help with that information
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 11:18
An: A Mailing list for WIEN2k users
Betreff: [Wien] 答复: Error information during installation of WIEN2k_16.1 on CentOs7
I followed the 'Quick start'(TiC) of userguide, and ran Volume Optimization, however I didn't get any figure, and showed the below.
Would you please tell me where is my problem?
Thank you very much.
Optimize volume, c/a-ratio, ...
[http://localhost.localdomain:9206/tmp/89178-7175.png]
Download hardcopy in PostScript format<http://localhost.localdomain:9206/tmp/89178-7175.ps>
Equation of state: EOS2 (PRB52,8064) info 0
a,b,c,d 0.000000 1.000000 -10.000000 100.000000
V0,B(GPa),BP,E0 NaN NaN NaN
cubic lattice parameter: NaN bohr = NaN Ang
Equation of state: Murnaghan info 0
E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
Pressure=B/BP*((V0/V)**BP -1)
V0,B(GPa),BP,E0 0.0000 100.0000 5.0000 0.000000
cubic lattice parameter: 0.0000 bohr = 0.0000 Ang
vol energy de(EOS2) de(Murnaghan) Pressure(GPa)
Sigma: NaN NaN
Equation of state: Birch-Murnaghan info 0
E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]
--> eta = (V0/V)**(1/3)
Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
V0,B(GPa),BP,E0 0.0000 100.0000 5.0000 0.000000
cubic lattice parameter: 0.0000 bohr = 0.0000 Ang
vol energy de(Birch-Murnaghan) Pressure(GPa)
Sigma: NaN
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 8:56
收件人: A Mailing list for WIEN2k users
主题: Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7
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
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