[Wien] struct file of Fe

[Maxim Rakitin]

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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