[Wien] :WARNING: Number of PWs changed

[Laurence Marks]

Yes, sometimes (rarely) the numbet of plane waves changes. If it does the
code warns you that it would be better to delete the broyd files. It is
only a warning, if the scf has converged ignore it.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On May 20, 2013 2:22 AM, "Sanae Fujita" <sn.fjt.japan at gmail.com> wrote:

> Please let me correct my mail and add some information.
>
> First, I correct my bad English word. "brabrabra" to "Blah-blah-blah"
> or directly -30510.79775418 .
> The warning message at 10 iteration in case.scf is as below.
> I found almost same warnings 6 times in case.scf file(during
> 5,6,,,,,10 iteration).
>
> :WARNING: Number of PWs changed, you may want to restart broyden after
> iteration       7       41632       41630
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =   -30510.79775418
>
> I add some information (later, I will send same thing to mailing list)
> I use WIEN2k_11.1, and doing 8 k-point parallel and I can find below
> in case.inm .
> ----
> MSR1   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.20            mixing FACTOR for BROYD/PRATT scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  8         idum, HISTORY
> ----
>
> A kind person gave me mail and advice after my previous posting .
> Following his/her advise , I will ask administrator of the machine to
> upgrade to WIEN2k_12.1, which has better mixer.
> If you have noticed other point, please let me know.
> Thank you very much for your time.
> S.Fujita
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