The write_inwf_lapw script was buggy in versions, such as WIEN2k 17.1
[1], that came before WIEN2k 19.1 as shown on the WIEN2k updates page
[2] by:
*VERSION_19.1: 17.6.2019*
*write_inwf_lapw**:* update for spinpolarization
It is recommended to use WIEN2k 19.2. You may also want to apply the
Search the list first please, e.g.
https://wien.zeus.theochem.tuwien.ac.narkive.com/DTHlTbyG/how-to-generate-superlattice
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On
Dear users,
I want to do superlattice calculations in wien2k. Is it possible?
I am intending to calculate optical properties of superlattice of InAs/GaSb.
But I don't know how to generate the structure file of superlattice?
Best regards,
___
Wien mai
Dear developer and users,
Hello,
I am performing the DFT calculation using wien2k v17.1.
For Wannierized calculation,
I have a problem.
When run write_inwf_lapw, there is an error message like below,
write_inwf_lapw
File "/home/Programs/wien2k/wien2k_v17.1/intel-18/write_inwf_lapw", line
58
Thank you very much for your report and fix. It will be included in the
next release.
Best regards
Peter Blaha
On 7/21/20 10:23 AM, Takashi NEMOTO wrote:
Dear sirs,
I found a bug that stops wplot calculation when the numbers of grids for Y and
Z is diffrent.
I hope that the following patch w
parallel_options is sourced by all the mpi scripts, so you don't want to
edit lapw1para or any of the others. It should now work for everything.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numi
Hi,
I changed the parallel_option with ' setenv WIEN_MPIRUN "mpirun -np _NP_
-machinefile _HOSTS_ _EXEC_” '. It works.
There are some lines in lapw1para_lapw, so I just tried to comment the MPIRUN
lines in parallel_options before.
if ( $?WIEN_MPIRUN ) then
set mpirun = "$WIEN_MPIRUN"
else
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