[Wien] Problem in lapw5

[Laurence Marks]

I have used it quite a few times without issues. What was the problem?
ifort/if/gfortran?

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Mar 1, 2025, 04:35 Fecher, Gerhard <fecher at uni-mainz.de> 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
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