[Wien] Supercell calculation dilemma with WIEN2k_12

[Guo-ping Zhang]

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
> <gpzhang at femto.indstate.edu> 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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