Re: [Wien] mixer crash
I did not expect it to help. For some reason your broyd2001 is corrupted. The only reasons I can think are: 1) You have some NaN in the file. 2) You restarted with a pre-existing broyd* from some old run (you have to delete). 3) Something else gave a NaN. 4)... Unfortunately (or fortunately for me) I am on vacation, lying by a pool with poor internet. If you can put the whole directory somewhere I can look at it on Sunday or next week. I would prefer the whole directory so I can look for the unexpected. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Thu, Dec 8, 2022, 14:27 Karel Vyborny wrote: > Unfortunately, this does not help. After I remove the ACTION argument, the > crash happens the same as before. The full error statement is > > Image PCRoutineLineSource > mixer 00486793 Unknown Unknown Unknown > mixer 004B61FC Unknown Unknown Unknown > mixer 0045F446 qmix9_410 qmix9.f > mixer 0041AD1E MAIN__ 1545 mixer.F > mixer 00404ADE Unknown Unknown Unknown > libc-2.31.so 14F9FB965D0A __libc_start_main Unknown > Unknown > mixer 004049EA Unknown Unknown Unknown > > and at line 410, qmix9.f reads the file case.broyd2001 which to my amateur > eyes looks just fine: > > -rw-r--r-- 1 vybornyk users 401696 Dec 8 09:33 FeRh.broyd1 > -rw-r--r-- 1 vybornyk users208 Dec 8 09:33 FeRh.broyd2 > -rw-r--r-- 1 vybornyk users 401456 Dec 8 09:33 FeRh.broyd2001 > > I mean that comparing this calculation to something else simple, aluminium > (again, spin polarised to keep things the same in both cases) I can see > no obvious difference: > > -rw-r--r-- 1 vybornyk users 125760 Dec 8 09:40 Al.broyd1 > -rw-r--r-- 1 vybornyk users656 Dec 8 09:40 Al.broyd2 > -rw-r--r-- 1 vybornyk users 125520 Dec 8 09:40 Al.broyd2001 > > This latter calculation finishes without any troubles. > > Best regards, > > Karel > > > > On Wed, 7 Dec 2022, Peter Blaha wrote: > > > You did not tell us the full error statement, because I would hope that > > it also gives the subroutine and a line number, where the crash happens. > > > > Anyway, please try the following: > > > > SRC_mixer/qmix9.f > > > > ! Note to LDM: restore the errors here, on rare occaisions this > > can crash > > > open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003) > > > > In this open statement, remove the "ACTION='READ' argument. > > > > We have some problems in opening non-exisitng unformatted files in > > READ-only mode with some ifort versions. > > > > > > > > Am 06.12.2022 um 16:12 schrieb Karel Vyborny: > >> Right, my apologies. > >> > >> Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a > >> very basic setup and I got puzzled that what used to work before > >> suddenly runs into troubles (with newer version). The kind of error > >> > >> forrtl: severe (39): error during read, unit 33, file > /FeRh.broyd2001 > >> > >> did not seem to me like having much to do with input parameters. Did > >> you mean Check-mixing? > >> > >> :DIS : CHARGE DISTANCE ( 1.3576701 for atom2 spin 1) > >> 2.8250267 > >> :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 > >> :CHARG: CLM/ATOM212.0724 DISTAN 7.62E-01 % 3.59E-01 > >> :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 > >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 > >> > >> Is there anything else I can look for? Thanks, > >> > >> Karel > >> > >> > >> > >> > >> On Tue, 6 Dec 2022, Laurence Marks wrote: > >> > >>> You have not provided enough information for me or anyone else to > >>> even start > >>> to guess. Please follow the "Nettiquette" with much more > >>> information. For > >>> instance RKMAX, K-pts, functional, gmax, oversampling, output of > >>> check_lapw... > >>> > >>> --- > >>> Professor Laurence Marks > >>> Department of Materials Science and Engineering > >>> Northwestern University > >>> www.numis.northwestern.edu > >>> "Research is to see what everybody else has seen, and to think what > >>> nobody > >>> else has thought" Albert Szent-Györgyi > >>> > >>> On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: > >>> Dear Wien2k users, > >>> the following problem occurs only for version 21.1 while the SCF > >>> cycle > >>> converges in 16 steps using version 14.2; I'm trying to converge > >>> the total > >>> energy of FeRh in antiferromagnetic phase (so as to compare it > >>> to the > >>> ferromagnetic one later) and I'm using the attached .struct and > >>> .inst > >>>
Re: [Wien] mixer crash
Unfortunately, this does not help. After I remove the ACTION argument, the crash happens the same as before. The full error statement is Image PCRoutineLineSource mixer 00486793 Unknown Unknown Unknown mixer 004B61FC Unknown Unknown Unknown mixer 0045F446 qmix9_410 qmix9.f mixer 0041AD1E MAIN__ 1545 mixer.F mixer 00404ADE Unknown Unknown Unknown libc-2.31.so 14F9FB965D0A __libc_start_main Unknown Unknown mixer 004049EA Unknown Unknown Unknown and at line 410, qmix9.f reads the file case.broyd2001 which to my amateur eyes looks just fine: -rw-r--r-- 1 vybornyk users 401696 Dec 8 09:33 FeRh.broyd1 -rw-r--r-- 1 vybornyk users208 Dec 8 09:33 FeRh.broyd2 -rw-r--r-- 1 vybornyk users 401456 Dec 8 09:33 FeRh.broyd2001 I mean that comparing this calculation to something else simple, aluminium (again, spin polarised to keep things the same in both cases) I can see no obvious difference: -rw-r--r-- 1 vybornyk users 125760 Dec 8 09:40 Al.broyd1 -rw-r--r-- 1 vybornyk users656 Dec 8 09:40 Al.broyd2 -rw-r--r-- 1 vybornyk users 125520 Dec 8 09:40 Al.broyd2001 This latter calculation finishes without any troubles. Best regards, Karel On Wed, 7 Dec 2022, Peter Blaha wrote: You did not tell us the full error statement, because I would hope that it also gives the subroutine and a line number, where the crash happens. Anyway, please try the following: SRC_mixer/qmix9.f ! Note to LDM: restore the errors here, on rare occaisions this can crash open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003) In this open statement, remove the "ACTION='READ' argument. We have some problems in opening non-exisitng unformatted files in READ-only mode with some ifort versions. Am 06.12.2022 um 16:12 schrieb Karel Vyborny: Right, my apologies. Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a very basic setup and I got puzzled that what used to work before suddenly runs into troubles (with newer version). The kind of error forrtl: severe (39): error during read, unit 33, file /FeRh.broyd2001 did not seem to me like having much to do with input parameters. Did you mean Check-mixing? :DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1) 2.8250267 :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 :CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01 :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 Is there anything else I can look for? Thanks, Karel On Tue, 6 Dec 2022, Laurence Marks wrote: You have not provided enough information for me or anyone else to even start to guess. Please follow the "Nettiquette" with much more information. For instance RKMAX, K-pts, functional, gmax, oversampling, output of check_lapw... --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: Dear Wien2k users, the following problem occurs only for version 21.1 while the SCF cycle converges in 16 steps using version 14.2; I'm trying to converge the total energy of FeRh in antiferromagnetic phase (so as to compare it to the ferromagnetic one later) and I'm using the attached .struct and .inst files. The first cycle runs without any trouble, and at the end of the second one, mixer complains "error during read, unit 33" which is the .broyd2001 file. The file mixer.error says... well, "Error in MIXER". The same happens if I take the converged density from version 14 and try to continue converging (say with stricter criteria) in the new version. I know that between versions 14 and 21 (or today), mixer was substantially improved but was not able to figure out what was going wrong now. Other systems run just fine on my installation and any advice would be appreciated! Best regards, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 ___ Wien mailing list Wien@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 ___ Wien
Re: [Wien] mixer crash
You did not tell us the full error statement, because I would hope that it also gives the subroutine and a line number, where the crash happens. Anyway, please try the following: SRC_mixer/qmix9.f ! Note to LDM: restore the errors here, on rare occaisions this can crash open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003) In this open statement, remove the "ACTION='READ' argument. We have some problems in opening non-exisitng unformatted files in READ-only mode with some ifort versions. Am 06.12.2022 um 16:12 schrieb Karel Vyborny: Right, my apologies. Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a very basic setup and I got puzzled that what used to work before suddenly runs into troubles (with newer version). The kind of error forrtl: severe (39): error during read, unit 33, file /FeRh.broyd2001 did not seem to me like having much to do with input parameters. Did you mean Check-mixing? :DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1) 2.8250267 :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 :CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01 :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 Is there anything else I can look for? Thanks, Karel On Tue, 6 Dec 2022, Laurence Marks wrote: You have not provided enough information for me or anyone else to even start to guess. Please follow the "Nettiquette" with much more information. For instance RKMAX, K-pts, functional, gmax, oversampling, output of check_lapw... --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: Dear Wien2k users, the following problem occurs only for version 21.1 while the SCF cycle converges in 16 steps using version 14.2; I'm trying to converge the total energy of FeRh in antiferromagnetic phase (so as to compare it to the ferromagnetic one later) and I'm using the attached .struct and .inst files. The first cycle runs without any trouble, and at the end of the second one, mixer complains "error during read, unit 33" which is the .broyd2001 file. The file mixer.error says... well, "Error in MIXER". The same happens if I take the converged density from version 14 and try to continue converging (say with stricter criteria) in the new version. I know that between versions 14 and 21 (or today), mixer was substantially improved but was not able to figure out what was going wrong now. Other systems run just fine on my installation and any advice would be appreciated! Best regards, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 ___ Wien mailing list Wien@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 ___ Wien mailing list Wien@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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list Wien@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
Re: [Wien] mixer crash
Thanks for all replies! My suspicion now is that it has to do with my installation: WIEN2k_21.1, compiled by a somewhat older ifort version 17.0.4 and I'll continue to investigate. Still, my quick answers, I'm not using runafm_lapw and no other info in *error (only mixer.error not empty). The only warnings in FeRh.scf :WARN : QTL-B value eq. 2.23 in Band of energy 0.86239 ATOM=2 L=2 :WARN : QTL-B value eq. 2.23 in Band of energy 0.86239 ATOM=1 L=2 were present also in the first two cycles of the "old" calculation (using WIEN2k_14.2) and then disappeared, the calculation safely converged and mixer didn't complain. I'd guess that this is not the source of my problem with the newer version. Kind regards, Karel On Tue, 6 Dec 2022, Jindrich Kolorenc wrote: I have WIEN2k_21.1 compiled with ifort version 19.0.8.324 Or do you use runafm_lapw? On Tue, 6 Dec 2022, Laurence Marks wrote: Better information, thanks. I did mean Check-mixing. The most obvious thing is to look at why there is a WARNING, i.e. "grep WAR *scf". I would also check that other steps did not die, e.g. use "cat *error" and "tail *scf0". Sometimes the runXYZ does not stop on an error until it reaches the mixer. ___ Wien mailing list Wien@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
Re: [Wien] mixer crash
Better information, thanks. I did mean Check-mixing. The most obvious thing is to look at why there is a WARNING, i.e. "grep WAR *scf". I would also check that other steps did not die, e.g. use "cat *error" and "tail *scf0". Sometimes the runXYZ does not stop on an error until it reaches the mixer. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Dec 6, 2022, 20:42 Karel Vyborny wrote: > Right, my apologies. > > Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a very > basic setup and I got puzzled that what used to work before suddenly runs > into troubles (with newer version). The kind of error > > forrtl: severe (39): error during read, unit 33, file /FeRh.broyd2001 > > did not seem to me like having much to do with input parameters. Did you > mean Check-mixing? > > :DIS : CHARGE DISTANCE ( 1.3576701 for atom2 spin 1) > 2.8250267 > :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 > :CHARG: CLM/ATOM212.0724 DISTAN 7.62E-01 % 3.59E-01 > :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 > > Is there anything else I can look for? Thanks, > > Karel > > > > > On Tue, 6 Dec 2022, Laurence Marks wrote: > > > You have not provided enough information for me or anyone else to even > start > > to guess. Please follow the "Nettiquette" with much more information. > For > > instance RKMAX, K-pts, functional, gmax, oversampling, output of > > check_lapw... > > > > --- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu > > "Research is to see what everybody else has seen, and to think what > nobody > > else has thought" Albert Szent-Györgyi > > > > On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: > > Dear Wien2k users, > > the following problem occurs only for version 21.1 while the SCF > > cycle > > converges in 16 steps using version 14.2; I'm trying to converge > > the total > > energy of FeRh in antiferromagnetic phase (so as to compare it > > to the > > ferromagnetic one later) and I'm using the attached .struct and > > .inst > > files. The first cycle runs without any trouble, and at the end > > of the > > second one, mixer complains "error during read, unit 33" which > > is the > > .broyd2001 file. The file mixer.error says... well, "Error in > > MIXER". The > > same happens if I take the converged density from version 14 and > > try to > > continue converging (say with stricter criteria) in the new > > version. > > I know that between versions 14 and 21 (or today), mixer was > > substantially improved but was not able to figure out what was > > going > > wrong now. Other systems run just fine on my installation and > > any advice > > would be appreciated! > > > > Best regards, > > > > KV > > > > > > --- x --- > > dr. Karel Vyborny > > Fyzikalni ustav AV CR, v.v.i. > > Cukrovarnicka 10 > > Praha 6, CZ-16253 > > tel: +420220318459 > > > > ___ > > Wien mailing list > > Wien@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 > > > > > >___ > Wien mailing list > Wien@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 > ___ Wien mailing list Wien@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
Re: [Wien] mixer crash
Hello Karel, for me, it runs just fine: your input, RKMAX=7, 10x10x10 k points, everything else defaults suggested by init_lapw. runsp_lapw -p -cc 0.0002 finishes in 18 iterations. :MMI001: MAGNETIC MOMENT IN SPHERE 1=3.16764 :MMI002: MAGNETIC MOMENT IN SPHERE 2= -3.16764 :MMI003: MAGNETIC MOMENT IN SPHERE 3= -0.0 :ENE : ** TOTAL ENERGY IN Ry = -24232.23904970 I have WIEN2k_21.1 compiled with ifort version 19.0.8.324 Or do you use runafm_lapw? Jindra On Tue, 06 Dec 2022, 04:12 PM (+0100), Karel Vyborny wrote: > Right, my apologies. > > Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a > very basic setup and I got puzzled that what used to work before > suddenly runs into troubles (with newer version). The kind of error > > forrtl: severe (39): error during read, unit 33, > file /FeRh.broyd2001 > > did not seem to me like having much to do with input parameters. Did > you mean Check-mixing? > > :DIS : CHARGE DISTANCE ( 1.3576701 for atom2 spin 1) > 2.8250267 :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 > :CHARG: CLM/ATOM212.0724 DISTAN 7.62E-01 % 3.59E-01 > :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 > > Is there anything else I can look for? Thanks, > > Karel > > > > > On Tue, 6 Dec 2022, Laurence Marks wrote: > > > You have not provided enough information for me or anyone else to > > even start to guess. Please follow the "Nettiquette" with much > > more information. For instance RKMAX, K-pts, functional, gmax, > > oversampling, output of check_lapw... > > > > --- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought" Albert Szent-Györgyi > > > > On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: > > Dear Wien2k users, > > the following problem occurs only for version 21.1 while the > > SCF cycle > > converges in 16 steps using version 14.2; I'm trying to > > converge the total > > energy of FeRh in antiferromagnetic phase (so as to compare it > > to the > > ferromagnetic one later) and I'm using the attached .struct > > and .inst > > files. The first cycle runs without any trouble, and at the > > end of the > > second one, mixer complains "error during read, unit 33" which > > is the > > .broyd2001 file. The file mixer.error says... well, "Error in > > MIXER". The > > same happens if I take the converged density from version 14 > > and try to > > continue converging (say with stricter criteria) in the new > > version. > > I know that between versions 14 and 21 (or today), mixer was > > substantially improved but was not able to figure out what was > > going > > wrong now. Other systems run just fine on my installation and > > any advice > > would be appreciated! > > > > Best regards, > > > > KV > > > > > > --- x --- > > dr. Karel Vyborny > > Fyzikalni ustav AV CR, v.v.i. > > Cukrovarnicka 10 > > Praha 6, CZ-16253 > > tel: +420220318459 > > > > ___ > > Wien mailing list > > Wien@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 > > > > > > ___ Wien mailing list Wien@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
Re: [Wien] mixer crash
Right, my apologies. Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a very basic setup and I got puzzled that what used to work before suddenly runs into troubles (with newer version). The kind of error forrtl: severe (39): error during read, unit 33, file /FeRh.broyd2001 did not seem to me like having much to do with input parameters. Did you mean Check-mixing? :DIS : CHARGE DISTANCE ( 1.3576701 for atom2 spin 1) 2.8250267 :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01 :CHARG: CLM/ATOM212.0724 DISTAN 7.62E-01 % 3.59E-01 :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018 :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558 Is there anything else I can look for? Thanks, Karel On Tue, 6 Dec 2022, Laurence Marks wrote: You have not provided enough information for me or anyone else to even start to guess. Please follow the "Nettiquette" with much more information. For instance RKMAX, K-pts, functional, gmax, oversampling, output of check_lapw... --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: Dear Wien2k users, the following problem occurs only for version 21.1 while the SCF cycle converges in 16 steps using version 14.2; I'm trying to converge the total energy of FeRh in antiferromagnetic phase (so as to compare it to the ferromagnetic one later) and I'm using the attached .struct and .inst files. The first cycle runs without any trouble, and at the end of the second one, mixer complains "error during read, unit 33" which is the .broyd2001 file. The file mixer.error says... well, "Error in MIXER". The same happens if I take the converged density from version 14 and try to continue converging (say with stricter criteria) in the new version. I know that between versions 14 and 21 (or today), mixer was substantially improved but was not able to figure out what was going wrong now. Other systems run just fine on my installation and any advice would be appreciated! Best regards, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 ___ Wien mailing list Wien@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 ___ Wien mailing list Wien@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
Re: [Wien] mixer crash
You have not provided enough information for me or anyone else to even start to guess. Please follow the *"Nettiquette"* with much more information. For instance RKMAX, K-pts, functional, gmax, oversampling, output of check_lapw... --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, Dec 6, 2022, 20:12 Karel Vyborny wrote: > Dear Wien2k users, > the following problem occurs only for version 21.1 while the SCF cycle > converges in 16 steps using version 14.2; I'm trying to converge the total > energy of FeRh in antiferromagnetic phase (so as to compare it to the > ferromagnetic one later) and I'm using the attached .struct and .inst > files. The first cycle runs without any trouble, and at the end of the > second one, mixer complains "error during read, unit 33" which is the > .broyd2001 file. The file mixer.error says... well, "Error in MIXER". The > same happens if I take the converged density from version 14 and try to > continue converging (say with stricter criteria) in the new version. > I know that between versions 14 and 21 (or today), mixer was > substantially improved but was not able to figure out what was going > wrong now. Other systems run just fine on my installation and any advice > would be appreciated! > > Best regards, > > KV > > > --- x --- > dr. Karel Vyborny > Fyzikalni ustav AV CR, v.v.i. > Cukrovarnicka 10 > Praha 6, CZ-16253 > tel: +420220318459 > > ___ > Wien mailing list > Wien@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 > ___ Wien mailing list Wien@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
