[Wien] Min_lapw Errors

Laurence Marks laurence.marks at gmail.com
Thu Sep 3 16:55:55 CEST 2020 

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.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion 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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