[Wien] struct file of Fe

[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