[Wien] :WARNING: Number of PWs changed

Sanae Fujita sn.fjt.japan at gmail.com
Mon May 20 04:13:53 CEST 2013


Dear WIEN2k users
During calculation of SCF of CaMgSi2O6 for Mg K-edge XAS,
I found below line including "WARN" at NNN iteration (NNN=5-10,so
NNN-3=2-7, and now doing 11th iteration) in case.scf.
:WARNING: Number of PWs changed, you may want to restart broyden after
iteration       NNN-3       41632       41630
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       brabrabra
I searched archives for "Number of PWs changed", but couldn't find answer.

Why did WIEN2k change number of PWs? Does WIEN2k automatically adjust
number of PW? and it didn't work well?
Should I stop SCF and restart broyden after 2nd or 7th iteration as below ?
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014371.html

If so, how can I restart from the 2nd or 7th broyden files  after
stopping 11th iteration ?
I search archives for " restart broyden", but I think they are about
only last iteration's density.

Thank you very much for your time.
S.Fujita


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