[Wien] struct file of Fe

[Maxim Rakitin]

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 пишет:
> 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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