[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
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