Dear Laurence, Many thanks for your prompt response. To your seggestions:
--> cat *.error: Error in MIXER Error in MIXER --> mixer mixer.def: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. Segmentation fault (core dumped) --> deleting *broyd* files didn't help. But, I have started the calculation from fresh (used only the struct file, deleted everything else in the directory), and after initialisation everything seems to be running fine now. I have no idea where and when I did something wrong, but apparently it was again the human factor. Hmm, just checking the difference between the \:log file from yesterday and today, I realise that yesterday all initialisation routines (nn, sgroup, etc.) were invoked with -up switch. I have no idea why (I used w2web in a fresh directory both yesterday and today). Could thins be the trouble maker? Thanks for your help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 12 March 2013 18:37, Laurence Marks <L-marks at northwestern.edu> wrote: > Hard to know exactly. Normally this is because something went wrong > earlier (e.g. NaN in files) and did not crash the scf cycle. > > Is there anything in any of the other error files (cat *.error) ? > > Did you have a previous unpolarized calculation in the same directory > and did not delete the *.broyd* files? > > Did you use -traceback in the compilation? If you did what does the > command "mixer mixer.def" give you? (Sometimes this is more > informative.) > > A segmentation fault like this is normally due to some incorrect > arguments being passed to the Intel mkl routines which are hard to get > useful information from. > > Let me know please. > > On Tue, Mar 12, 2013 at 12:23 PM, David Holec > <david.holec at unileoben.ac.at> wrote: >> Dear Wien2k users, >> >> I am facing an error in the first scf cycle. Unfortunately, I am >> unable to find the information that would guide me down to the core of >> the problem. I would appreciate any guidance from you! >> >> It is a spin-polarized calculation of CrN. The error appear at the end >> of the first cycle: >> >> ... >> w03 user=271.571 wallclock=17287.2 >> 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w >>> lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w >>> lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w >>> mixer (17:59:53) Segmentation fault (core dumped) >> 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w >> error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed >> >>> stop error >> >> mixer.error is not really helpful: "Error in MIXER" >> >> Perhaps some hint is in the case.outputm file: >> ... >> JATOM = 11 J = 2 >> ESX = -5.7200202706E+02 OCC = 2.0000000000E+00 2.0000000000E+00 >> ESUM,EKIN = -94314.3061676110083 0.000000000000000000E+00 >> JATOM = 11 J = 3 >> ESX = -4.8320954414E+02 OCC = 2.0000000000E+00 2.0000000000E+00 >> ESUM,EKIN = -94886.3081946670136 0.000000000000000000E+00 >> JATOM = 11 J = 4 >> ESX = -9.5116518730E+02 OCC = 4.0000000000E+00 4.0000000000E+00 >> ESUM,EKIN = -95369.5177388110169 0.000000000000000000E+00 >> JATOM = 12 J = 1 >> ESX = -5. >> >> The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 >> is the last Cr. >> >> I am not sure whether you need more information to track the problem - >> if so, I am happy to share it, of course. >> >> Perhaps last comment is: I am trying to calculate the N-K energy edge >> onset for various magnetic configurations as a difference between the >> ground state and excited state with core hole (extra electron in >> case.in2 file). Exactly the same settings in non-magnetic case (only >> different initial spin given in instgen_lapw for Cr atom (up vs. nm) >> and scf invoked by run_lapw instead of runsp_lapw) runs without any >> trouble. >> >> Thanks in advance for you help! >> David >> -- >> Dr. David Holec >> Dept. of Physical Metallurgy and Materials Testing >> Montanuniversit?t Leoben >> Franz-Josef-Strasse 18 >> A-8700 Leoben >> Austria >> tel. +43-(0)3842-4024211 >> fax. +43-(0)3842-4024202 >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien