[Wien] Use only gamma sampling

Chouaib AHMANI FERDI ahmaniferdichouaib at gmail.com
Thu Nov 2 17:59:30 CET 2017


Greetings Wien2k users,

I came across an article which is about some first principle calculations
on olivine LiFe2O3 doped with Cr (x=0.03), For this purpose, they had to
construct a supercell 2x2x2, they ended with 224 atoms in the cell.
This is a passage of the article :
  "Only one Gamma point sampling in the first Brillouin zone was used for
this large supercell, which gives approximately the same accuracy in total
energy per atom as the 60 k points sampling for the 28-atom orthorhombic
LiFePO4"

They used VASP for these calculations.

I hope someone would show me how to perform the one Gamma point sampling
using Wien2k ?

Faithfully,

-- 
AHMANI FERDI Chouaïb
"Laboratoire Matériaux Nanomatériaux Nanomagnétisme
  et Enseignement des Sciences"
Ecole Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60
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