[Wien] Min_lapw Errors
晨晨
chiniku at qq.com
Mon Sep 7 10:18:08 CEST 2020
Thank you for your reply.
The problem has been solved by changing the scheme.
Best regards,
Yu
------------------ 原始邮件 ------------------
发件人: "A Mailing list for WIEN2k users" <laurence.marks at gmail.com>;
发送时间: 2020年9月3日(星期四) 晚上10:55
收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>;
主题: Re: [Wien] Min_lapw Errors
You need to provide some more information on what you were doing (see "Nettiquette" @ http://wien2k.at/reg_user/mailing_list/). Is this some old file that you are re-running with 19.2 without deleting (or moving elsewhere) the old case.scf file? I suspect that it is because of the line with "BROYD MIXING SCHEME".
If this is the case, the lines with :CTO in them probably have a format difference which is leading to your problem. Save the old version and redo.
N.B., your convergence criteria look way too tight. There is little point in going beyond -cc 0.0001 -ec 0.0001 in 99.999% of cases, as you are then way beyond the accuracy of your functional and are needlessly killing electrons. Save the electrons!
On Thu, Sep 3, 2020 at 9:31 AM 晨晨 <chiniku at qq.com> wrote:
Thank you for your reply.
The output of the command "Check-mixing" is as the following:
[YG]$ Check-mixing
:DIS : CHARGE DISTANCE 0.0000093
BROYD MIXING SCHEME WITH 0.308
:ENE : ********** TOTAL ENERGY IN Ry = -4018.057530
:DIS : CHARGE DISTANCE 0.0000041
BROYD MIXING SCHEME WITH 0.308
:ENE : ********** TOTAL ENERGY IN Ry = -4018.057533
:DIS : CHARGE DISTANCE 0.0000005
BROYD MIXING SCHEME WITH 0.308
:ENE : ********** TOTAL ENERGY IN Ry = -4018.057531
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000
:PLANE: PW TOTAL 6.5487 DISTAN 4.95E-10 7.56E-09 %
:CHARG: CLM/ATOM 127.3485 DISTAN 1.75E-10 1.37E-10 %
:DIRM : MEMORY 0/ 8 SCALE 1.000
:MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.15000
:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000
:PLANE: PW TOTAL 6.5487 DISTAN 3.19E-10 4.87E-09 %
:CHARG: CLM/ATOM 127.3485 DISTAN 1.55E-10 1.21E-10 %
:DIRM : MEMORY 1/8 SCALE 1.000 RED 0.73 PRED 1.00 NEXT 0.98 BETA 0.80
:DIRP : |MSR1|= 6.680E-11 |PRATT|= 3.188E-10 ANGLE= 58.6 DEGREES
:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES
:DIRT : |MSR1|= 7.274E-11 |PRATT|= 4.442E-10 ANGLE= 52.5 DEGREES
:MIX : MSR1 REGULARIZATION: 1.00E-04 GREED: 0.07125 Newton 1.00 0.1638
:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000
:PLANE: PW TOTAL 6.5487 DISTAN 2.90E-10 4.43E-09 %
:CHARG: CLM/ATOM 127.3485 DISTAN 1.51E-10 1.19E-10 %
:RANK : ACTIVE 2.00/2 = 100.00 % ; YY RANK 2.00/2 = 100.00 %
:DIRM : MEMORY 2/8 SCALE 1.000 RED 0.94 PRED 0.98 NEXT 0.89 BETA 0.64
:DIRP : |MSR1|= 1.133E-10 |PRATT|= 2.903E-10 ANGLE= 31.6 DEGREES
:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES
:DIRT : |MSR1|= 1.270E-10 |PRATT|= 4.194E-10 ANGLE= 46.4 DEGREES
:MIX : MSD1 REGULARIZATION: 1.90E-04 GREED: 0.05094 Newton 1.00 0.3028
:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704
:DIS : CHARGE DISTANCE ( 0.0000000 for atom 1 spin 1) 0.0000000
:PLANE: PW TOTAL 6.5487 DISTAN 2.10E-10 3.21E-09 %
:CHARG: CLM/ATOM 127.3485 DISTAN 1.42E-10 1.12E-10 %
:RANK : ACTIVE 3.00/3 = 99.98 % ; YY RANK 3.00/3 = 99.98 %
:DIRM : MEMORY 3/8 SCALE 1.000 RED 0.84 PRED 0.89 NEXT 0.88 BETA 0.51
:DIRP : |MSR1|= 8.973E-11 |PRATT|= 2.104E-10 ANGLE= 9.9 DEGREES
:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES
:DIRT : |MSR1|= 1.012E-10 |PRATT|= 3.537E-10 ANGLE= 48.7 DEGREES
:MIX : MSD1 REGULARIZATION: 2.72E-04 GREED: 0.04120 Newton 1.00 0.2861
:ENE : ********** TOTAL ENERGY IN Ry = -4017.98785704
Best regards.
------------------ 原始邮件 ------------------
发件人: "A Mailing list for WIEN2k users" <laurence.marks at gmail.com>;
发送时间: 2020年9月3日(星期四) 晚上7:16
收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>;
主题: Re: [Wien] Min_lapw Errors
Without more information nobody can help. As a start, run the command "Check-mixing" and include the output in an email.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Sep 2, 2020, 23:30 晨晨 <chiniku at qq.com> wrote:
Dear W2k developers and users,
The wien2k version is 19.2 on Linux with gfortran, OpenBlas and openmpi. Now executing min_lapw occurs errors as the following:
[YG@]$ min_lapw -j 'run_lapw -I -fc 1.0 -i 60'
STOP DSTART ENDS
6.269u 0.719s 0:00.95 733.6% 0+0k 0+952io 0pf+0w
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 0
in cycle 2 ETEST: 0 CTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 0
in cycle 3 ETEST: 0 CTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 0
in cycle 4 ETEST: 0 CTEST: 0
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
At line 23 of file wrtscf.f
Fortran runtime error: Bad value during floating point read
Error termination. Backtrace:
#0 0x2af8d1010480 in formatted_transfer_scalar_read
at ../.././libgfortran/io/transfer.c:1594
#1 0x2af8d1011a1c in formatted_transfer
at ../.././libgfortran/io/transfer.c:2270
#2 0x41310b in ???
#3 0x40974a in ???
#4 0x40ca09 in ???
#5 0x40cb0c in ???
#6 0x2af8d195cd5c in ???
#7 0x401458 in ???
Best regards.
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduCorrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else has thought"
Albert Szent-Gyorgi
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