Running out of memory would be a guess, but it does not fit with the completed output1 file (even without eigenvalues).
Eventually some numerical linear dependency (which should be trapped in principle) ? Ludwig, Christian schrieb: > I looked again very closely at the output1 file and now I see it. No > eigenvalues indeed. > > Last week I changed RKM from 7.00 to 4.00 and did successful calculations > with varying number of k-points. Why would it crash with to high a RKM value? > In the next couple of days I will gradually increase RKM and see when it > starts to crash. Then I could just work with the highest possible value. But > I am still interested in the reason for the crash. > > Kind regards, > Christian Ludwig > > > ________________________________________ > Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at > zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at > theochem.tuwien.ac.at] > Gesendet: Montag, 21. Juli 2008 14:56 > An: wien at zeus.theochem.tuwien.ac.at > Betreff: Re: [Wien] read statement cannot be completed > >> a) In the case.output1 I see no difference to any other output1 file. I have >> attached it. Btw, for now I am only using 1 k-point. > You MUST see a difference ! > All other output1 files should have a list of eigenvalues for each k-point. > But your output1 file contains only timing infos, but no eigenvalues. > > Make sure your case.in1c file is correct (energy window in last line!) > > Try to increase the NUME parameter > > > > > >> b) I did not modify case.in1c and I have no idea why it uses no local >> orbitals. >> > >> Things that I have tried include: >> increase NMATMAX to 20000 in case it was to low for that many atoms. Did not >> help. >> calculate a simple Al lattice with many atoms. Still running, but up until >> now I got no error message. >> calculate with symmetry. Still running and in the long run I want to do it >> without. >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------