[Wien] running wien2k as pure scripts

[Gavin Abo]

Also, if you prefer to use Python, you can make a wrapper around WIEN2k 
terminal commands.  For example, "init_lapw -b" could be used in an 
init_lapw.py file as shown in [1] by referencing [2].

[1] Temporary link: 
https://drive.google.com/file/d/1Kcw_aJHIVvuuX1Ld_UbP8WwlDkquCELx/view?usp=sharing

[2] https://janakiev.com/blog/python-shell-commands/

There are also other examples you could look at such as [3-8] below.

Examples using "init_lapw -b":

[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12122.html
[4] 
http://wien2k-algerien1970.blogspot.com/2016/09/hybrid-dft-calculation-using-ys-pbe0.html 


Example job scripts:

[5] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html

Example of "x kgen" for a script:

[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html

Example bash script (NiO.sh):

[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html

Example awk scripts:

[8] https://github.com/aoterodelaroza/runwien

On 7/28/2020 2:07 PM, pboulet wrote:
> 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 <mailto: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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#!/usr/bin/python3

import os
os.system('init_lapw -b')