[Wien] questions on WIENNCM example

[Robert Laskowski]

Hi,

1. for 2k structure you should have 16 operations, to get them you have to set oxygens as nonmagnetic,
your inncm file should look like.



 FULL
 0.0 0.0 0.0
  45.00000  90.00000    0
 -45.00000  90.00000    0
 135.00000  90.00000    0
-135.00000  90.00000    0
 180.00000  90.00000    0
   0.00000  90.00000    0
   0.00000  90.00000    0
 180.00000  90.00000    0
   0.00000  90.00000    0
 180.00000  90.00000    0
 180.00000  90.00000    0
   0.00000  90.00000    0
   0.50000
   8 5 6 7 8 9 10 11 12

then run xncm ncmsymmetry.

2. yes, you have to modify inncm and rerun ncmsymmetry.


regards

Robert


On Wednesday 23 December 2009, arlonni wrote:
> Dear all,
> two questions:
> 1. in UO2-2k example, after ncmsymmtry, I can't get 16 sysmmtry operations, I have only 8 operations. which one is right, 16 or 8?
> 2. if I need to compare the energy of magnetic anisotropies, should I need to change .inncm in each case? is this right?
>  
>   Best regards,
> Longhua Li
> 2009-12-23     
> 
> 



-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15675
Fax  +43 1 58801 15698