<div>Hi Laurence, Peter and all Wien users,</div> <div> Thanks for suggestion.</div> <div> Actually dstart -up/dn was missing in optimize.job script.I have added these two and now it works without any problem.</div> <div>Regards.</div> <div>Swati<BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">He was saying that a previous runsp for this case conveges without problems.<BR><BR>So either the changes in optimize.job were wrong (dstart -up/dn missing?; complex<BR>case, which needs -c ??) or the generated struct files are wrong<BR>(diff the generated and original struct file. Do you have symmetry operations<BR>set to zero ?, .....)<BR><BR>Laurence Marks schrieb:<BR>> Please do the following:<BR>> 1) Do "grep -e :IFFT *.scf0" and keep the result in a file.<BR>> 2) Change the 3rd line of your case.in0 so it reads<BR>>
-1 -1 -1 2.00 min IFFT-parameters, enhancement factor<BR>> 3) Run lapw0 by itself (i.e. x lapw0 or x lapw0 -p).<BR>> 4) Again do "grep -e :IFFT *.scf0" and keep the result.<BR>> 5) If 3) worked (no SIGSEV) please send the results of 1) and 4) then<BR>> get on with your calculation.<BR>> 6) If it did not work, please add "-traceback" to the compilation<BR>> options for lapw0, recompile just this program and run it again.<BR>> Please send the results of 1), 4) and the output once you have added<BR>> -traceback<BR>> <BR>> On Jan 24, 2008 2:12 AM, swati chaudhury <SWATI@RCAIS.RES.IN>wrote:<BR>>> Hi Peter and all Wien users,<BR>>> Thanks for your help and sorry for late response. Will you help once<BR>>> more please? I want to calculate spin-polarised hematite. Its normal scf is<BR>>> o.k. But problem is in volume optimization. I have edited optimization. job<BR>>> script- by changing run_lapw to runsp_lapw &
uncommented x dstart. d start<BR>>> completed nicely. But then I have got error in lapw0 unknown with forrt1:<BR>>> severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I<BR>>> can't detect what problem basically is it? Please suggest the remedy. I am<BR>>> using ifort 10.0.023 & mkl 9.1.023 and I have performed ulimit stack size<BR>>> unlimited.<BR>>> Thanks in advance.<BR>>> Regards.<BR>>> Swati<BR>>><BR>>> _______________________________________________<BR>>> Wien mailing list<BR>>> Wien@zeus.theochem.tuwien.ac.at<BR>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>>><BR>>><BR>> <BR>> <BR>> <BR><BR>-- <BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email:
blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>