Thanks Prof. for detail answer.
Sent from my Samsung Galaxy smartphone.
Original message
From: Gavin Abo
Date: 08/06/2020 10:54 am (GMT+03:00)
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] How to add BoltzTrap2 in Wien2k 19.2
BoltzTraP2 is a separate program and it reads in files (*.scf, *.struct,
*.energy*) from WIEN2k 19.2. Thus, you do not need to add it to WIEN2k.
If you are using one of the latest Linux distributions that ships with Python
3, it is usually installed as given on the BoltzTraP2 website [1] with:
pip install BoltzTraP2
or (depending on your installation)
pip3 install BoltzTraP2
If you are using an older Linux distribution or if you like the Anaconda
environment, then conda [2] likely can be installed and BoltzTraP2 can be
installed in the conda environment.
For BoltzTraP2, it is suggested to join the BoltzTraP mailing list given the
BoltzTraP2 website [1] as question and answer posts in that Google group are
searchable containing installation information and solutions to other commonly
asked BoltzTraP2 questions.
[1]
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
[2] https://www.anaconda.com/products/individual
On 6/7/2020 8:46 PM, Shahid Ramay wrote:
Dear Prof.
How to install properly BoltzTrap2 and then add it in Wien2k 19.2 version?
Thanks
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