[Wien] case.inst and

[Stefaan Cottenier]

 From your description I thought that you had changed the number of 
inequivalent positions in case.struct, which requires a different 
case.inst (additional to the flipping). But someone else pointed to the 
real source of your problem yesterday: the Z-value of your Cr-atom was 
put to 8, not to 24...

Stefaan


NAJMEH SOLTANI wrote:

> Dear Steffan
> thanks a lot for your answer.
> I 'm not sure does istgen mean to make a change in the file 
> case.inst?I know that in case.inst I just can flip spin.should I do 
> another change in case.inst?I try to explain clear agin for you.
> I have a unit cell  for LaCrO3 with 4 formula unit in ortho structure 
> so I have one type Cr with four position in the unit cell and I want 
> to break this symetry and construct Cr1 with two position and Cr2 with 
> another two position in that unit cell in order to obtain G-type 
> AFM.-->    <--
>                                         <--    -->
> It shows the direction of spins for Cr in unit cell.two arrows in 
> right direction are for example Cr1 and the two arrows in left 
> direction are Cr2.
> Do you have any suugestion for constructing this?
> Regards,
> Najmeh
>
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