[Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Gavin Abo]

With instgen_lapw, you specify just ud or dn in that case as you have 
two nonequivalent positions.  Thus, only the one u and one d that you 
see in case.inst.  However, you have a multiplicity of 2 for each of the 
two nonequivalent positions.  So one of the nonequivalent Fe positions 
corresponds to two atoms with uu.  The dd comes from the second 
nonequivalent position.  In total, when you arrange the uu from the 
first two Fe atoms and dd from the second two Fe atoms that gives you an 
udud configuration.


On 8/23/2018 5:20 AM, Enamul Haque wrote:
> Dear Sir,
> We get SG  8 Cm if we run sgroup with "x sgroup -settol .00000100".
>
> Anyway, now we are convinced with SG P63mc which belongs to the 
> hexagonal family.
>
> From the new structure file (two Fe sites with multi. 2) we got below 
> case.inst file but I am not able to get the point "how I can decide 
> udud configuration" from this case.inst file?
> ......
> .....
> ......
>
> Fe
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,2.5  N
> 3,-3,0.0  N
> 4,-1,1.0  N >>> u
> 4,-1,0.5  N >>> d
> ......
> .........
> .........
> Fe
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,0.0  N
> 3,-3,2.5  N
> 4,-1,0.5  N  >> d
> 4,-1,1.0  N >>> u
> ****
> ****         END of input (instgen_lapw)
>
>
> Best Regards,
> Enamul Haque
> Mawlana Bhashani Science and Technology University
> Tangail, Bangladesh.
> Email: enamul at mailaps.org
> Cell: +8801831911133
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