You want the fortran compiler & mkl. If you have multiple computers you
need the parallel libraries. C is optional, nothing in Wien2k really needs
it (gcc is fine).
Sounds like you also need more disk! Hard drives are cheap.
_
Professor Laurence Marks
"Research is to see what everybody else
I have been using gfortran recently. So I don't know about oneAPI as I
have never used it. According to [2] that was in the previous email,
the oneAPI Base Toolkit would be needed for MKL and the oneAPI HPC
toolkit would be needed for the C++ and Fortran compiler (and MPI if you
need that).
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the
loT Kit of the Render Kit?
I ask because before the
Note: this is for the US, probably not for every country.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Fri, Jul 16, 2021, 20:24 Gavin Abo wrote:
> The Intel compilers
The Intel compilers (e.g., C++ and Fortran) currently seem to be free
for everyone with oneAPI without Priority Support from Intel as seen at:
https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html
If you need the Priority Support from Intel,
Dear WIEN community;
Are there free intel compilers for academic use?
Thanks
Pablo
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Hi,
For which reason does your band structure look odd? Did you know in advance how
it would look like? Is it metallic, while you expected a band gap??
From: Wien on behalf of Anupriya
Nyayban
Sent: Friday, July 16, 2021 1:16 PM
To:
Dear experts and users,
I have run the bandstructure calculation with a total k of 100 for a 2*2*2
supercell with the following steps:
1) created case.klist_band (along ΓXSYΓZURTZ)
2) x lapw1 -band
3) x lapw2 -band -qtl
4) edited the case.insp with Fermi energy value
5) x spaghetti
After plotting
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