It should work, if you remove the comments.
They are commented because mommats are not generated in a default optics
run and I was too lazy to handle this properly.
Am 19.02.2013 13:31, schrieb Elias Assmann:
> Dear List,
>
> I would like to join optic's mommat2_* files from a parallel run into
Parallelization:
For your case I recommendk-point parallelization, not
mpi-parallelization.
The .machines file looks different for these two strategies.
k-parallel needs to be able to do passwordless login. It is well
described in the UG how to set this up.
Am 18.02.2013 23:02, schrieb Jo
The Fermi energy (or some eigenvalues) do not have any meaning as
absolute values. We have an infinite solid, no vacuum and the constant
in the coulomb potential determination is set "arbitrarely" to its
average in the interstitial region.
Thus your energy-zero is different for the 2 systems an
19.02.2013 09:22, idris.09 idris wrote:
> I am not able to install Wien2k 12 on ubuntu.
> i want to install wien2k 12 on my laptop in ubuntu. i have downloaded
> intel composer latest version. could u help me by giving some tips. i
> have already tried but failed.
Dear Idris,
I have tried to help
Dear List,
I would like to join optic's mommat2_* files from a parallel run into
a single mommat2 file as from a single-processor run. To this end, can
somebody tell me how the parallel files are related to the single
file? I cannot seem to figure it out.
Here is an example (just one data point
19.02.2013 09:58, Mus Anas ?:
> im facing a problem during initialize calc.
> here the output when i click "dstart" accordingly after follow the "red
> box" as guide
> Commandline: x dstart -c -c
> Program input is: ""
> forrtl: severe (24): end-of-file during read, unit 15, file
> /root/WIEN2k
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Name: VERSION
Type: applica
Dear users,
I am studying the band gap and the valence band offsets of ZnO and ZnS using
mBJ exchange correlation potential in WIEN2k12.1 . It is well established using
theory and experiment (also it is intuitive)that the valence band offset of ZnS
is higher in energy than that of ZnO by ~ 1 eV
No, I made the file. However, as I mentioned in the original email
there are some unresolved references
ipo: warning #11021: unresolved fftw_mpi_execute_dft
ipo: warning #11021: unresolved fftw_mpi_plan_dft_3d_f03
ipo: warning #11021: unresolved fftw_alloc_complex
ipo: warning #11021: unresolved f
gt;
> 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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ng
>> 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
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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