Why are you using P1? You have made everything much slower and less efficient.
Beyond this it is hard to guess. ___________________________ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi Dear Wien2k mailing list, I have a problem with crash in parallel lapw1. It crash with SECLIT - Error in Cholesky output in stderr. Looking at tail of corresponding case.output1_2 I see: Time for los (hamilt, cpu/wall) : 0.8 5.6 Time for alm (hns) : 4.2 Time for vector (hns) : 14.8 Time for vector2 (hns) : 14.0 Time for VxV (hns) : 211.3 Wall Time for VxV (hns) : 2.8 reading Afacts -1 0.000000000000000E+000 :seclit: estimate of singular value, factor: 0.6527E+00 0.1000E-14 :seclit: min(sproj(ne+1:2ne)) 0.3110E-02 WARNING: INFO (Cholesky) = 679 I found some suggestions for Cholesky errors here: http://www.mail-archive.com/wien% 40zeus.theochem.tuwien.ac.at/msg02400.html however I'm quite sure my struct is OK, RKmax is default 7 (which should be reasonable for compound with Si Ti and O) and neither can I spot any problems in my in1 file. This happens in second scf cycle. I'm using a LDA potential and everything was initialized to the default in init_lapw (except for energy seperation between core/valence which was set to -10.2 because some Si core electrons were leaking out of MT sphere, and reduced number of k-points). I'm attaching my struct and in1 files. Any ideas? Best regards Pavel Ondračka
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