Re: [Wien] Python script

Thanks, I'll check it out. On Wed, 29 Jul 2020, 10:34 Gavin Abo, wrote: > You might want to have a look at Spaghetti-prima.py and JPlot on the > WIEN2k unsupported webpage: > > http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ > > Python based BoltzTraP2 plots bandstructure from WIEN2k: >

Re: [Wien] Python script

You might want to have a look at Spaghetti-prima.py and JPlot on the WIEN2k unsupported webpage: http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ Python based BoltzTraP2 plots bandstructure from WIEN2k: https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial BoltzTraP2 can be used as a

[Wien] Python script

Dear Prof. Gavin and other experts, Do you some information about Python script for plotting bandstructure using output of wien2k? Thanks and regards Subhasis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] running wien2k as pure scripts

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:

Re: [Wien] running wien2k as pure scripts

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

[Wien] running wien2k as pure scripts

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