[Wien] Symmetso-error

2013-02-22 Thread prasenjit roy
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

[Wien] Symmetso-error

2013-02-21 Thread prasenjit roy
Dear Prof Blaha, As you asked, I am giving the starting case.struct file for verification. --

[Wien] Symmetso-error

2013-02-21 Thread Gavin Abo
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

[Wien] Symmetso-error

2013-02-20 Thread 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 in unitcell. Space group is 1_P1, (I made all 9 atoms non-equivalent) and 2 symmetry

[Wien] Symmetso-error

2013-02-20 Thread Peter Blaha
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