[Wien] Problem in lapw5

[Gavin Abo]

Is that with WIEN2k 24.1 and using the fix to SearchZ.F (SearchZ.patch [1])?

[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1

On 3/1/2025 2:26 AM, Fecher, Gerhard wrote:
> Dear all,
> So far I never tried lapw5.
> Now, at my first tries I rceived a problem in lapw 5.
> It appears in line 16 of charg.f (or line 18 in the charg.f coming with the ncm version)
>        IR=1+LOG(R/RNOT(JATOM))/DX(JATOM)
> for the first call at JATOM=1
> Converting the second part of 1 + ... into integer did not help.
> It also seems all fields are allocated correctly.
> (in the ncm version it was a segmentation fault, no special message in the regular version
> the vesions are nearly identical besides some small formatings of the fortran file)
>
> For the regular version (not ncm) I used for the simple case of Fe the case.in5 with
>   0 0 0 1           # origin of plot: x,y,z,denominator
>   1 0 0 1           # x-end of plot
>   0 1 0 1           # y-end of plot
>   2 2 2             # x,y,z nshells (of unit cells)
>   100 100           # nx,ny
>   RHO               # RHO/DIFF/OVER; ADD/SUB or blank, A4 format
>   ANG VAL NODEBUG   # ANG/ATU, VAL/TOT, DEBUG/NODEBUG
>
> and similar for some more complicated collinear and non-collinear cases.
>
> Compiler was ifort from OneAPI 24.1
>
> Did someone else observe something similar or/and has a solution
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________