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
Check out the "unsupported software" page at www.wien2k.at
Am 25.09.2020 um 16:23 schrieb Karima Karim:
Dear user wien2k ,I want to calculated BoltzTrap transport properties in code
wien2k ,tell me how To download and install of BoltzTrap
___
Wien
Google "how to install boltztrap in wien2k"
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Fri, Sep 25, 2020, 09:24 Karima Karim wrote:
> Dear user wien2k ,I want to
Dear user wien2k ,I want to calculated BoltzTrap transport properties in code
wien2k ,tell me how To download and install of BoltzTrap
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Hi,
Something like this should always be reported to the mailing list.
I guess it has a trivial fix.
Please copy the attached optimize.f into SRC_optimize, compile using
make, and cp optimize ..
Regards
On 9/24/20 3:41 PM, sblanco wrote:
Dear Professor P. Blaha,
I am running the wien2k
Hi,
Your system is a disordered system and has a structure with "fractional
occupancy" 0.5.
This is a valid approach to characterize an average structure as it
comes out from an X-ray diffraction experiment.
However, in reality of course on a particular position in space there is
an atom
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