Dear Prof Blaha,
Thank you very much for pointing out my mistake.
Yes, just replacing P by H resolves this problem.
Also, replacing 120 by 120.1 can also avoid the
error, but not desirable.
With kind regards
Prasenjit Roy
Electronic Structures
Dear Prof Blaha,
As you asked, I am giving the starting case.struct file for
verification.
--
Try using the first struct file in your email with Wien2k 12.1, but with
120.1 for gamma. This is probably due to the reason mentioned at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html
On 2/21/2013 3:42 AM, prasenjit roy wrote:
Dear Prof Blaha,
As
Dear WIEN2k users and Prof Blaha,
I recently upgraded from Wien11.1 to 12.1. My aim is
to complete XMCD calculation. The system is Fe2P(magnetic), having
hexagonal structure, 9 atoms in unitcell. Space group is 1_P1, (I made all
9 atoms non-equivalent) and 2 symmetry
Without your struct file, nobody can help.
Am 20.02.2013 14:53, schrieb prasenjit roy:
Dear WIEN2k users and Prof Blaha,
I recently upgraded from Wien11.1 to 12.1. My aim
is to complete XMCD calculation. The system is Fe2P(magnetic), having
hexagonal structure, 9 atoms
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