[Wien] lapw0 error in vol-opt of spin-polarised hematite
Hi Laurence, Peter and all Wien users, Thanks for suggestion. Actually dstart -up/dn was missing in optimize.job script.I have added these two and now it works without any problem. Regards. Swati Peter Blaha pblaha at theochem.tuwien.ac.at wrote: 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 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/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080125/ca29400b/attachment.html
[Wien] lapw0 error in vol-opt of spin-polarised hematite
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080124/a477153f/attachment.html
[Wien] lapw0 error in vol-opt of spin-polarised hematite
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 -12.00min 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 -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] lapw0 error in vol-opt of spin-polarised hematite
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 -12.00min 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.atWWW: http://info.tuwien.ac.at/theochem/ --
