I use quantum espresso simulation pack. I want to rotate my structure 0 to 60 degrees clockwise and get the energy change for every 1 degree of rotation. can anyone help me with a script that will do it automatically?
Md. Yasir Zamil
It depends on which kind of file you used, you can find lots of program for it.
1) The best way:
In order to rotate the matrix coordinate of any crystal, you can also write your own program by using simple algebra for Vector Calculations. Maybe, It (https://www-user.tu-chemnitz.de/~rahi/mtexWorkshop19/presentations/CrystalGeometry.pdf) will be useful for doing it.
Alternatively,
2) If you use POSCAR file for crystal structure in VASP, you can use the following python script to rotate any kind of structure in x, y, z, directions
https://github.com/bjmorgan/rotate_poscar
3) If you use QE, you can convert the rotating crystals: POSCAR file to QE input file by using the following online link:
https://www.materialscloud.org/work/tools/qeinputgenerator
4) For the general case, "XYZ" file you can use the following script:
https://github.com/jaapkroe/xyz-scripts/blob/master/xyzrotate.py
5) Furthermore, you can also use the program package such as https://pyxtal.readthedocs.io/_/downloads/en/latest/pdf/ for crystal orientation.
Most easy way to use the VNL software to produce the twisting structures.
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