[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
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


More information about the Wien mailing list