برنامج WIEN2k |ه3- تثبيت برنامج BoltzTraP

Install BoltzTrap2:
Edited from [rashid-phy.github.io/me/wien2k.html]
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1. Install pip
sudo apt install python3-pip

2. Install dependencies
pip3 install numpy
pip3 install wheel pyFFTW vtk numpy BoltzTraP2

3. The above will be installed in "$HOME/.local/lib/python3.xxx/site-packages" [where xxx in "python3.xxx" refers to the version of python3 installed in your linux-pc]. The latter ($HOME) directory is not included in the $PATH variable by deafault and thus need to be added.
To do so:
3.1. Open the .bashrc file using a text editor.
3.2. Go to the end of the file.
3.3. Paste the export syntax at the end of the file.
export PATH="$HOME/.local/bin/:$PATH"
3.4. Save and exit.
3.5. Reboot the system or logout.
3.6. To verify the changes, run echo $PATH

4. To add BoltzTrap to w2web:
4.1. Download "add_boltz2_to_w2web-1.5.3.tar.gz" from https://rashid-phy.github.io/me/wien2...
4.2. Extract the .tar.gz file
4.3. Open Terminal and
cd add_boltz2_to_w2web-1.5.3/
4.4. chmod +x add_boltz2_to_w2web
4.5. ./add_boltz2_to_w2web
4.6. killall w2web
4.7. w2web


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