If you used the PRATT method with a very small mixing factor, then
the convergence maybe fake. To be sure it's not the case, restart
(after save_lapw) the calculation with the usual (default)
case.inm file.
F. Tran
On Thu, 23 Jan 2014, Lawal Mohammed wrote:
Dear Developers and Users,
Please,
Dear all,
I can run "x_nmr_lapw" successfully, however, after run "x_nmr_lapw -noinit
-emin -0.45 -emax 0.0033", it crashed and I encountered the following error,
could you please help me fix it?
Thank you in advance!
Bing
EXECUTING: /global/software/wien2k-13/bin/nmr -case probertite-opt-DO
Dear Developers and Users,
Please, how can I know that the mBJ cycle stops at fake convergence?
Any response is appreciated.
With regards
Mohammed Lawal
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Below is a summary of previous posts that should help.
To plot energy vs b/a:
(a) You should be able to rename the scf files and then plot with the
energy vs c/a option of eplot
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-January/012053.html].
(b) You could also plot energy vs b/a i
Your question is ambiguous. What force convergence are you refering
to, PORT/MSR1a/-fc ?
On Thu, Jan 23, 2014 at 3:58 PM, Hu, Wenhao wrote:
> Dear all:
>
> I have a quick question about the force convergence which I can't find an
> answer anywhere in the user guide. I wonder whether the force we
Dear all:
I have a quick question about the force convergence which I can't find an
answer anywhere in the user guide. I wonder whether the force we're talking
about here is the largest force on a particular atom in the unit cell or some
other force. The reason why I propose this question is th
Dear Wien2k users,
Can we use 2D-optimize Package for Rhombohedral compounds?
Your's
Mahdi
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