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 <chin...@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.ma...@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@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 <chin...@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@zeus.theochem.tuwien.ac.at >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FT6BG2vHk4fhIdMm3dBly49zaNXNHHDCUOSiRf6KZCz6LMCbNzucR3ODegubQvoNAMPcgA$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FT6BG2vHk4fhIdMm3dBly49zaNXNHHDCUOSiRf6KZCz6LMCbNzucR3ODegubQvoL2BCPVQ$ >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Ai5WBod6D8Co2lDP9z9xXOkc2Dgym6ID8xiLGUVg4hiQBRl6KzEuU5tr6sTsRrk6jvRUPQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Ai5WBod6D8Co2lDP9z9xXOkc2Dgym6ID8xiLGUVg4hiQBRl6KzEuU5tr6sTsRrmXaiNJRw$ > -- 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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