<div dir="auto"><div>ifx, Google kept autocorrecting, sign.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Mar 1, 2025, 04:39 Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div>Ifort/if/...</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 1, 2025, 04:39 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div><div>I have used it quite a few times without issues. What was the problem? ifort/if/gfortran?</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 1, 2025, 04:35 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" rel="noreferrer noreferrer" target="_blank">fecher@uni-mainz.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>
So far I never tried lapw5.<br>
Now, at my first tries I rceived a problem in lapw 5.<br>
It appears in line 16 of charg.f (or line 18 in the charg.f coming with the ncm version)<br>
IR=1+LOG(R/RNOT(JATOM))/DX(JATOM)<br>
for the first call at JATOM=1<br>
Converting the second part of 1 + ... into integer did not help.<br>
It also seems all fields are allocated correctly.<br>
(in the ncm version it was a segmentation fault, no special message in the regular version<br>
the vesions are nearly identical besides some small formatings of the fortran file)<br>
<br>
For the regular version (not ncm) I used for the simple case of Fe the case.in5 with<br>
0 0 0 1 # origin of plot: x,y,z,denominator<br>
1 0 0 1 # x-end of plot<br>
0 1 0 1 # y-end of plot<br>
2 2 2 # x,y,z nshells (of unit cells)<br>
100 100 # nx,ny<br>
RHO # RHO/DIFF/OVER; ADD/SUB or blank, A4 format<br>
ANG VAL NODEBUG # ANG/ATU, VAL/TOT, DEBUG/NODEBUG<br>
<br>
and similar for some more complicated collinear and non-collinear cases.<br>
<br>
Compiler was ifort from OneAPI 24.1<br>
<br>
Did someone else observe something similar or/and has a solution <br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div></div></div>
</blockquote></div>
</blockquote></div>