He was saying that a previous runsp for this case conveges without problems.
So either the changes in optimize.job were wrong (dstart -up/dn missing?; complex case, which needs -c ??) or the generated struct files are wrong (diff the generated and original struct file. Do you have symmetry operations set to zero ?, .....) Laurence Marks schrieb: > Please do the following: > 1) Do "grep -e :IFFT *.scf0" and keep the result in a file. > 2) Change the 3rd line of your case.in0 so it reads > -1 -1 -1 2.00 min IFFT-parameters, enhancement factor > 3) Run lapw0 by itself (i.e. x lapw0 or x lapw0 -p). > 4) Again do "grep -e :IFFT *.scf0" and keep the result. > 5) If 3) worked (no SIGSEV) please send the results of 1) and 4) then > get on with your calculation. > 6) If it did not work, please add "-traceback" to the compilation > options for lapw0, recompile just this program and run it again. > Please send the results of 1), 4) and the output once you have added > -traceback > > On Jan 24, 2008 2:12 AM, swati chaudhury <swati at rcais.res.in> wrote: >> Hi Peter and all Wien users, >> Thanks for your help and sorry for late response. Will you help once >> more please? I want to calculate spin-polarised hematite. Its normal scf is >> o.k. But problem is in volume optimization. I have edited optimization. job >> script- by changing run_lapw to runsp_lapw & uncommented x dstart. d start >> completed nicely. But then I have got error in lapw0 unknown with forrt1: >> severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I >> can't detect what problem basically is it? Please suggest the remedy. I am >> using ifort 10.0.023 & mkl 9.1.023 and I have performed ulimit stack size >> unlimited. >> Thanks in advance. >> Regards. >> Swati >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- 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/ --------------------------------------------------------------------------