[Wien] regarding patch for mixer.F
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Jan 19 19:17:21 CET 2017
Dear Prof. Peter and Gavin,
While 2Doptimization, I am getting below warnings:
1. :WARNING: K-list has changed >>>> this warning is mentioned at line
number 1021 in mixer.F
and
2. write(21,*)':WARNING: Density Matrix or Orbital Potential has changed
(598)
To fix these two warnings, I found three suggestions from mailing list:
1.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13683.html
in this thread prof peter suggested to replace "write(22" statements by
"write(21" but as I cross checked and it is already set in my mixer.F
2.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html
Here similar advice is given by Gavin.
3.
http://josephsmith.numis.northwestern.edu/cgi-bin/cvs/cvs.cgi/SRC_mixer_7.1.3/mixer.F?r1=1.3&r2=1.4&sortby=rev
http://josephsmith.numis.northwestern.edu/cgi-bin/cvs/cvs.cgi/SRC_mixer_7.1.3/mixer.F?r1=1.3&r2=1.4&view=patch&sortby=rev
But, the suggested changes already applied in my mixer.F.
Further, if I do not apply "-orb" switch in job script then the I do not
see one of above warning: write(21,*)':WARNING: Density Matrix or Orbital
Potential has changed.
But the another is still persists.
So, could I know if the said warnings are not from only mixer.F patch or it
is from something else or if I have made some mistake?
Sincerely
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170119/1b7a1a6c/attachment.html>
More information about the Wien
mailing list