[Wien] running wien2k as pure scripts

[pboulet]

Hello,

Have you tried the batch mode of init_lapw?

init_lapw -h

PROGRAM:	/zeus/WIEN2k/init_lapw
PURPOSE:	initialisation of the l/apw-package WIEN2k
		to be called within the case-directory
		has to be located in WIEN-executable directory
		needs case.struct  file
USAGE:		init_lapw [OPTIONS] [FLAGS]
FLAGS:
-h/-H 	->	help
-b	->	batch (non-interactive) mode (see possible options below, SGROUP is always ignored)
-sp	->	in batch mode: select spin-polarized calculation
OPTIONS:
-red X     ->	in batch mode: RMT reduction by X % (default: RMT not changed)
-vxc X     ->	in batch mode: VXC option (default: 13 = PBE )
-ecut X    ->	in batch mode: energy seperation between core/valence (default: -6.0 Ry)
-rkmax X   ->	in batch mode: RKMAX  (default: 7.0, not changed)
-lvns L    ->   in batch mode: LVNS_max (default: 4)
-fermit X  ->	in batch mode: use TEMP with smearing by X Ry (default: TETRA)
-fermits X ->	in batch mode: use TEMPS with smearing by X Ry (default: TETRA)
-mix X     ->	in batch mode: set mixing to X  (default: 0.2, not changed)
-numk X    ->	in batch mode: use X k-points in full BZ (default: 1000)
-s PROGRAM -> 	start with PROGRAM ($next)
-e PROGRAM ->	exit after PROGRAM ($stopafter)
Best

Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








> Le 28 juil. 2020 à 21:25, Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias at umb.sk> a écrit :
> 
> Hello,
> 
> I appreciate the web interface for wien2k.
> 
> However, I would like to use pure online commands, without manually entering any data into web interface.
> 
> I tried this sequence of commands below (extracted from web interface with the TiC example), but without success.
> 
> inp=TiC.struct
>  instgen_lapw < $inp
>  x -d nn
>  x sgroup
>  x symmetry
>  instgen_lapw -s -up
>  #kgen 30 1
>  x -d kgen
>  dstart
>  run_lapw -ec 0.0001 -NI
> 
> Any help, please ?
> Miro
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