BoltzTrap cannot be integrated into w2web. It must be run on the command
line AFTER you have finished a wien2k-scf calculation.
Please checkout the tutorials on how to run it.
Regards
Am 27.09.2020 um 06:29 schrieb Shahid Mahmood Chaudhry:
Dear Sir
BoltzTrap2 is installed but how to import it in Wien2k with some
commands???? The actual problem is this, not installation using "pip3
install BoltzTraP2" command or another one. Please tell to Wien2k users
how to import it after installation and must be seen in the Tasks if I
am not wrong otherwise correct this statement.
Thanks
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Gavin Abo <gs...@crimson.ua.edu>
*Sent:* Saturday, September 26, 2020 4:03:08 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] BoltzTrap
If you are using Ubuntu (currently 20.04.1 LTS) [1], the download and
install can be done with one terminal command, which is:
pip3 install BoltzTraP2
If you are using another operating system distribution and the above
command does not work, then you may need to use instead:
pip install BoltzTraP2
That is also shown on the BoltzTraP website at [2].
[1] https://ubuntu.com/download/desktop
[2]
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
On 9/25/2020 8:23 AM, Karima Karim wrote:
Dear user wien2k ,I want to calculated BoltzTrap transport properties in code
wien2k ,tell me how To download and install of BoltzTrap
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