[Wien] Use only gamma sampling

[Gavin Abo]

Did the VASP article use the pre-compiler flag -DNGXhalf [1], which is 
used for large supercells and molecules with only 1 k-point (Gamma) and 
is roughly twice as fast and uses half the memory [2]?  As far as I 
know, WIEN2k doesn't have a similar pre-compiler flag to this.

Or did they use Gamma in their VASP KPOINTS file [3]?  The KPOINTS file 
might be similar to WIEN2k's case.klist that is created with "x kgen" [4].

[1] 
https://cms.mpi.univie.ac.at/vasp/vasp/Pre_compiler_flags_overview_parallel_version_Gamma_point_only_version.html
[2] https://www.nsc.liu.se/~pla/blog/2011/06/28/vaspcompile/
[3] https://cms.mpi.univie.ac.at/vasp/vasp/Automatic_k_mesh_generation.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01026.html

On 11/2/2017 10:59 AM, Chouaib AHMANI FERDI wrote:
> 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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