[Ekhi-users] VASP in Ekhi

[Inigo Aldazabal Mensa]

Hi all,

I compiled VASP versions 5.4.4 and 6.3.0 in Ekhi. You can use them
loading the corresponding modules:

ml VASP/5.4.4-intel-2021a-wannier90
ml VASP/6.3.0-intel-2021a-omp-hdf5-wannier90

The pesudopotentials and pregenerated kernel file are located in 

/scratch/VASP


Also, if interested, you can find the makefile.include files used with
a small description at the top in the corresponding path where the VASP
binaries reside, eg:

$ ml VASP/5.4.4-intel-2021a-wannier90
$ which vasp_std 
/software/comp/VASP/VASP-5.4.4-intel-2021a-wannier90/bin/vasp_std
$ ls -1 /software/comp/VASP/VASP-5.4.4-intel-2021a-wannier90
bin
makefile.include.EKHI-VASP-5.4.4-intel2021a-wannier90


Bests,

Iñigo

-- 
Iñigo Aldazabal Mensa, Ph.D.
HPC Computing Centre Manager / Scientific Computing Specialist
Centro de Física de Materiales (CSIC-UPV/EHU)
Paseo Manuel de Lardizabal, 5
20018 San Sebastian - Guipuzcoa
SPAIN

phone: +34-943-01-8780
e-mail: inigo.aldazabal at csic.es inigo.aldazabalm at ehu.eus
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