[Wien] read statement cannot be completed
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 2 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.atWWW: 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 -
[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 2 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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] read statement cannot be completed
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 2 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.atWWW: 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
