[Wien] How to add BoltzTrap2 in Wien2k 19.2

[Shahid Mahmood Chaudhry]

Thanks Prof. for detail answer.



Sent from my Samsung Galaxy smartphone.



-------- Original message --------
From: Gavin Abo <gsabo at crimson.ua.edu>
Date: 08/06/2020 10:54 am (GMT+03:00)
To: wien at 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

________________________________

Disclaimer:
This communication is intended for the above named person and is confidential and / or legally privileged. Any opinion(s) expressed in this communication are not necessarily those of KSU (King Saud University). If it has come to you in error you must take no action based upon it, nor must you print it, copy it, forward it, or show it to anyone. Please delete and destroy the e-mail and any attachments and inform the sender immediately. Thank you.
KSU is not responsible for the political, religious, racial or partisan opinion in any correspondence conducted by its domain users. Therefore, any such opinion expressed, whether explicitly or implicitly, in any said correspondence is not to be interpreted as that of KSU.
KSU may monitor all incoming and outgoing e-mails in line with KSU business practice. Although KSU has taken steps to ensure that e-mails and attachments are free from any virus, we advise that, in keeping with best business practice, the recipient must ensure they are actually virus free.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200608/a3ddc2e4/attachment.html>