[Wien] Problem in lapw5

[Fecher, Gerhard]

Hallo Laurence

Compiler was ifort from OneAPI 24.1 and also from OneAPI 23.1

It works when I use it from W2WEB, which is not possible for the ncm Version

using W2WEB, TOT is always changed back to VAL, also for -tot instead of -val (in case.in5), even in the comment part after #.
are DIFF and TOT not longer available ?

I still try some more tests


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
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.marks at gmail.com]
Gesendet: Samstag, 1. März 2025 10:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem in lapw5

ifx, Google kept autocorrecting, sign.

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://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, 04:39 Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> wrote:
Ifort/if/...

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://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, 04:39 Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> wrote:
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<http://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<mailto: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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