The hf has not been implement yet for BoltzTraP2.
You would have to program your own python interface for it, refer to [1]
on how a new DFT interface can be added.
Unless it has changed recently, BoltzTraP2 only accepts serial
calculations for non-spin polarized or spin orbit WIEN2k
Of note, if the XSEDE in your subject line uses slurm as in the
documentation here:
https://portal.xsede.org/documentation-overview#compenv-jobs
You likely need the SLURM_JOB_NODELIST variable as given in your slurm
documentation. For example, the slurm documentation (currently Version
Comments:
Edison does look retired [1].
Based on the usage of hostname in Bushra's job file (below), it looks
like that is configured for a shared memory super computer.
However, if the super computer is not a shared memory (single node)
system but a distributed memory (multiple node)
A guess. Look at older literature where people have compared LDA, PBE and
other functionals for the band structure of well known materials (e.g.
silicon). Compare the difference to experiment for these. Then do the same
(e.g. LDA, PBE) for your system to get an idea. This is an experimental
Sir,
I am using latest version of WIEN2k. I want to know that how can we run
boltztrap2 by using hf potential?
Regards
Peeyush Kumar Kamlesh
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Hello wien users
I have a question about the error bar in the band structure of monolayers?
How we can calculate the error bar in band structure? How can we calculate
the possible systematical/statistical error for the DFT simulations. My
calculations are based on DFT by wien2k within only GGA
Dear Bushra,
I hope you are using the same cluster you are using before (NERSC:
cori/edison).
>From your job file it seems that you want to submit job on edison (28
cores).
Please make sure that edison is still working. My available information
says that edison has retired now. Please confirm
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