<p>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.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On May 20, 2013 2:22 AM, "Sanae Fujita" <<a href="mailto:sn.fjt.japan@gmail.com">sn.fjt.japan@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Please let me correct my mail and add some information.<br>
<br>
First, I correct my bad English word. "brabrabra" to "Blah-blah-blah"<br>
or directly -30510.79775418 .<br>
The warning message at 10 iteration in case.scf is as below.<br>
I found almost same warnings 6 times in case.scf file(during<br>
5,6,,,,,10 iteration).<br>
<br>
:WARNING: Number of PWs changed, you may want to restart broyden after<br>
iteration 7 41632 41630<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -30510.79775418<br>
<br>
I add some information (later, I will send same thing to mailing list)<br>
I use WIEN2k_11.1, and doing 8 k-point parallel and I can find below<br>
in case.inm .<br>
----<br>
MSR1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)<br>
0.20 mixing FACTOR for BROYD/PRATT scheme<br>
1.00 1.00 PW and CLM-scaling factors<br>
9999 8 idum, HISTORY<br>
----<br>
<br>
A kind person gave me mail and advice after my previous posting .<br>
Following his/her advise , I will ask administrator of the machine to<br>
upgrade to WIEN2k_12.1, which has better mixer.<br>
If you have noticed other point, please let me know.<br>
Thank you very much for your time.<br>
S.Fujita<br>
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</blockquote></div>