[Wien] problems in lapw3
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Nov 15 23:13:46 CET 2006
I guess you are right.
I introduced this bug when trying to generalize the rotdef.f routines in
all programs. I think interchanging the indices in rotdef.f of SRC_lapw3
should fix the problem.
> There are some problems in lapw3.
> Firstly, in rotdef.f the array pos is declared as
> REAL(8),INTENT(IN) :: pos(3,ndif)
>
> but in lapw3.f allocated as
> allocate ( POS(nato*48,3))
>
> in rotdef.f this array is referenced as
> pos(1:3,index1)
>
> but in atpar.f as
> POS(INDEX,j),J=1,3
> Regards,
>
> Bogdan Yanchitsky
> Institute of Magnetism
> Vernadsky Blvd., 36-b
> 03142 Kiev
> UKRAINE
>
> Tel. (+380-44) 444 34 20
> Fax. (+380-44) 444 10 20
>
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