Dear Prof. Blaha, thank you for correcting me. I remembered about copying case.struct_st to case.struct after I sent the email.
Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 21.04.2010 14:23, Peter Blaha ?????: > Of course, an experienced user can play many tricks and shortcuts, but > your advise is incomplete. > > x symmetry produces a file case.struct_st which contains the > updated symmetry operations. > Thus, without init_lapw you have to copy this file to case.struct, > otherwise the symmetry operations will not be present. > > One more warning: x optimize uses case_initial.struct (if it > exists) and > not case.struct. > Thus, changing case.struct (most likely it also has wrong lattice > parameters > because you attempted to run optimize.job) does not help, but you have > to update > (or remove) case_initial.struct > > > Maxim Rakitin schrieb: >> Hi Shamik, Swaty, >> I met this problem some time ago. As it turned out, it's enough to >> run 'x symmetry' to add correct symmetry operations to case.struct >> file. You don't need to perform full init operation for it. >> Best regards, Maxim Rakitin Postgraduate student South Ural >> State University, 76 Lenin av., Chelyabinsk, Russia, 454080 >> Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru >> >> 21.04.2010 12:06, swati chaudhury ?????:> Hi shamik,> Your >> structure file is wrong because no of symmetry operation is zero. You >> have to do init_lapw properly. If not works, i will send you the >> structure file.> swati>> --- On Wed, 21/4/10, shamik >> chakrabarti<shamikphy at gmail.com> wrote:>>> From: shamik >> chakrabarti<shamikphy at gmail.com>> Subject: struct file of Fe> To: >> "swati chaudhury"<swati at rcais.res.in>> Date: Wednesday, 21 April, >> 2010, 10:27 AM>>> Dear Swati Madam,>>> >> Can you please send me the Fe struct file by which you have performed >> volume optimization. I am still not able to performe the volume >> optimization for both fcc Ni and bcc Fe with spin polarization. >> Without spin polarization it is performing well!......looking forward >> to you.>>> with regards,>>> Shamik Chakrabarti> >> _______________________________________________> Wien mailing list> >> Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >> _______________________________________________Wien mailing >> listWien at >> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >