[Wien] BoltzTrap

[Peter Blaha]

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-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Gavin Abo <gsabo at crimson.ua.edu>
> *Sent:* Saturday, September 26, 2020 4:03:08 AM
> *To:* wien at 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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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------