[Wien] regarding patch for mixer.F

[Laurence Marks]

Dictionary definition of Warning from Dictionary.com: "something that
serves to warn, give notice, or caution"

You do not have an error, the code is correctly warning you of something
you should pay attention to. Probably you did not delete the old
case.broyd* files. You should not change the code.

On Thu, Jan 19, 2017 at 12:17 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> 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
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg13683.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cEwMebxz6AtEj0ImLSSHB6BAiluQzcz7WXaItyhk6kw&s=iJSDdxN1NC7O8cfwKH6E29UaYUL5QBzbQCo8-MwQ5so&e=>
> 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
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg13760.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cEwMebxz6AtEj0ImLSSHB6BAiluQzcz7WXaItyhk6kw&s=dM2CwrBUi0DVHPRoR5SDHVezNc50XaxccNrkzxHe2wc&e=>
> 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
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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