[Wien] struct file of Fe

[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 пишет:> 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> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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