Re: [Wien] optimization internal positions

In general, follow the extensive description in the user guide. You have a warning of overlapping spheres - why did you INCREASE the RMT's??? Check your structure, look into output nn if the distances are ok and reduce the RMT's by proabably a few per cent. Good look --- Dr. Martin Pieper

[Wien] file case.klist_band

Does anyone know if it is possible in the case.klist_band file to include k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point is divided of course by the overall number, for which 3 digits seems OK)? I am trying to plot an off-symmetry point feature and need to use a 3-digit

Re: [Wien] file case.klist_band

In the file inilpw.f (lapw1), case.klist* are read with 5100 FORMAT(A10,4I5,3F5.2,A3) for the old format and 5101 FORMAT(A10,4I10,3F5.2,A3) for the new format. So, it means at least 5 digits are allowed. On Mon, 19 May 2014, Parker, David S. wrote: Does anyone know if it is possible in the