Thank you very much, Laurence, for your help!
What puzzles me most is why the new version even does not allow me to run
lapw0 or at least give me the option to modify the dimension, which is
disappointing.
BTW, congratulations on your Nature paper.
Best regards,
Guoping
On Wed, 29 May 2013, Laurence Marks wrote:
For a system like this you need to be using mpi. Depending upon how
patient you are and the cores available to you somewhere in the range
of 16-64 cores. You will never get anywhere otherwise.
On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang
<[email protected]> wrote:
Dear Peter and Wien2k users,
(Many thanks for your help for my previous questions!)
I was trying to do a supercell calculation (60 atoms) within 28x28x28
(Angstrom^3), half of which is vacuum. Here are some of the questions that
I have. (To be sure, I have searched all the previous 110 emails on this
topic, but failed to notice any solutions to this, except a nice comment
on the formation energy by Dr. Stefaan Cottenier.)
(1) Problems with the new WIEN2k.
"x lapw0" complains the insufficient memory like this,
forrtl: severe (41): insufficient virtual memory
This does not happen in the old wien. So my question is whether I can
change some parameters in SRC_lapw0, so at least x lapw0 runs.
(2) Problems with the old WIEN2k.
Since the new version does not work, I tried to use the older version,
which worked well, but there is a problem with RKM. Due to the limit set
by NMATMAX (=10000), the RKM is now truncated to 3.24. To test the vacuum
thickness effect, I have to increase the thickness, but this further
reduces RKM to an even smaller value. Since I am mostly interested in
unoccupied states several eV above Ef, this casts
doubts on the wien results. (After I compared it with Gaussian results,
I found that APW calculation gives wrong symmetry splitting in those
unoccupied states, but LAPW is ok).
I really appreciate it if you could give me some suggestions how to get
the results accurately for such a big system.
If you need additional information,
Many thanks in advance!
Best regards,
Guoping
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--
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
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