I am familiar with VESTA and it's functionality to rotate a cell from a POSCAR (from VASP). I am trying to rotate a cubic unit cell (CH3NH3PbI3) to face the 111 direction but when i use the following rotation matrix I get multiple atoms at the same location and other atoms at locations that are incorrect:
[-1 -0.5 1; 1 -0.5 1; 0 1 1]
I use the transform option under unit cell transformation, and then choose search atoms in the new unit cell and add them as new sites (I tried the first option as well) and i get 2 iodine at some sites and MA molecules where they shouldn't be. Any ideas??
Thanks in advance for your help.
You should not update the structural coordinates when you perform transformation (i.e., change the update structural parameters to keep unchanged...').
Enamul, thanks for the answer. Unfortunately, this still resulted in an incorrect structure. I attached the .cif file of the base unit cell.
Regarding VEST see the tutorial from https://compuphys.wordpress.com/2015/02/10/surface-slabs-mit-vesta/
Alternatively, you might try ASE (https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html). It can prepare the VASP input file for different slab orientations and do automatically the VASP calculations and might help you for the analysis of the results. You can find good tutorial from the page http://blog.tangzeyuan.com/2017/08/21/ase-vasp-convergence-test/
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