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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