Dear Gavin, Thank you very much for your answer. I am using Wien2k 14.2 and, unfortunately, that was the only message I got from the standard output file (queuing system). The error files and case.dayfile have no useful information. The interruption was during the hf execution, after lapw1, that finished without a problem. It was not the first time I had to restart the calculation due to a shut down. In the other cases, I restarted the calculation from scratch, but, with a non parallel calculation, I have to solve this reinitialization issue or the calculation will never end. So, I would be glad if someone else could give me another hint. Thank you again. All the best, Luis
2017-05-18 11:35 GMT-03:00 Gavin Abo <gs...@crimson.ua.edu>: > Sorry, those code line numbers are for WIEN2k 16.1. For example, if you > are using WIEN2k 14.2, the line numbers should be 998 instead of 1354 and > 1006 instead of 1365 in SRC_hf/calc_h.F. > > > On 5/18/2017 8:19 AM, Gavin Abo wrote: > > Unfortunately, I think that error message can tell you "why" the > calculation stopped, but it might not tell you the initial "cause" of it. > That is likely because the issue that caused it happened earlier in the > calculation (perhaps lapw1?). The vector file size is smaller than the > vectorhf_old. I'm not sure if they should be the same size or not. If so, > perhaps you need to restart the calculation in the lapw1 step (-s lapw1) to > regenerate the vector file instead of starting with the hf step (-s hf), > which I believe comes later in the calculation from that of lapw1, or you > might just have to start the calculation over from scratch. > > In SRC_hf/calc_h_2.F, you should see: > > line 1354: > !_COMPLEX call zheev('V','U',nbf,ham,nbf,enknew,workdiag,2*nbf-1, > rworkdiag,info) > > line 1365: > if (info .ne. 0) then > print *, 'info=', info > stop 'error in calc_h_2: info not equal to 0' > endif > > From the code above, you can see that there likely should be a little more > error information available from the "print *, 'info=', info" statement > that you did not report. I believe this should have been printed to the > standard output (terminal or std output file if you are using a queuing > system). > > Depending on the value of the info variable, the calculation seems to have > stopped because it encountered an illegal value or there was a convergence > problem [1]: > > INFO is INTEGER > = 0: successful exit > < 0: if INFO = -i, the i-th argument had an illegal value > > 0: if INFO = i, the algorithm failed to converge; i > off-diagonal elements of an intermediate tridiagonal > form did not converge to zero. > > Perhaps, the software developers of the hf code have further insight than > I currently do into what could resolve the problem. > > [1] http://www.netlib.org/lapack/explore-html/df/d9a/group__ > complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html# > ga70c041fd19635ff621cfd5d804bd7a30 > > On 5/18/2017 5:52 AM, Luis Ogando wrote: > > I do not know if it is relevant, but my calculation is complex (-c). > Thank you again, > Luis > > > 2017-05-18 8:29 GMT-03:00 Luis Ogando <lcoda...@gmail.com>: > >> Dear Wien2k community, >> >> I am trying to calculate the dielectric function for wurtzite GaP >> using -hf and -so as previously discussed ( >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html >> ). >> There was a shut down of the machine during the hf execution in the >> first step of the calculation ( run_lapw -hf ... ). When the machine >> came back, I removed the case.vectorhf (case.vectorhf_old is still there) >> and case.energyhf. Then, I executed >> >> run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200 >> >> trying to restart the calculation (non-parallel execution due to the HF x >> SO issue discussed in the previous messages above). >> The calculation restarted without a problem, but when the the >> case.vectorhf reached 187MB (less than a half of the expected size, see >> below) I got an error. >> >> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector >> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 >> GaPwurtHSE-DielSO-1.vectorhf >> -rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33 >> GaPwurtHSE-DielSO-1.vectorhf_old >> >> The only related error message I found it was: >> >> error in calc_h: info not equal to 0 >> >> I am probably making a mistake when restarting the calculation and I >> would really appreciate any help with this issue. >> Many thanks in advance. >> All the best, >> Luis >> > > > _______________________________________________ > 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 > >
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