[Wien] struct file of Fe

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 shamik...@gmail.com

[Wien] struct file of Fe

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

[Wien] struct file of Fe

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