Did the :ENE/:DEN change occur only after you changed the RMT? If so, then
it is to be expected although I am very surprised that :DIS & :PLAN did not
change a little.
If it occurred at constant RMT, RKMAX etc then my only explanation is that
somehow EC/EX changed. The charge/CLM/PW values only
Laurence Marks píše v Čt 07. 12. 2017 v 07:37 -0600:
> Probably overlapping response from Peter...
>
> Based upon the Check-mixing output, the density is very well
> converged and did not change with the jump in energy. The most likely
> way for :DEN alone to change, and nothing else, is that
Probably overlapping response from Peter...
Based upon the Check-mixing output, the density is very well converged and
did not change with the jump in energy. The most likely way for :DEN alone
to change, and nothing else, is that there was a change in how EXC is
calculated, for instance using a
Peter Blaha píše v Čt 07. 12. 2017 v 13:34 +0100:
> As the charge distance is not going bad, I don't expect it has to do
> with mixing, nor with any scf problem.
>
> I'd guess, only E-tot is calculated wrongly in mixer or the run
> script
> has a problem .
> It could be that you have 2 times
As the charge distance is not going bad, I don't expect it has to do
with mixing, nor with any scf problem.
I'd guess, only E-tot is calculated wrongly in mixer or the run script
has a problem .
It could be that you have 2 times the same iteration number in the scf
file (:ITE) or that for
I've posted it to the list several times. Peter added it to 17.1 as the
command "Check-mixing".
_
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
On Dec 7, 2017 5:50 AM,
Laurence Marks píše v Čt 07. 12. 2017 v 05:25 -0600:
> I suggest using the "Check" command, which shows more useful
> information and post the output. Without that it is hard to guess.
>
Dear prof. Marks,
I'm not sure if I follow. Are you referring to the check (check_lapw)
script? In my
I suggest using the "Check" command, which shows more useful information
and post the output. Without that it is hard to guess.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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