https://www.materialscloud.org/work/tools/seekpath is a webtool that can help predict k-points for a crystal structure after uploading the POSCAR file. However, how does one add the modified input file to VASP. Is it added to k-point file or POSCAR?
Hello,
You can check sumo-kgen (https://sumo.readthedocs.io/en/latest/sumo-kgen.html) module in the Sumo(https://sumo.readthedocs.io/en/latest/index.html) python toolkit. It accepts vasp POSCAR format as input.
Hello,
You can check sumo-kgen (https://sumo.readthedocs.io/en/latest/sumo-kgen.html) module in the Sumo(https://sumo.readthedocs.io/en/latest/index.html) python toolkit. It accepts vasp POSCAR format as input.
You need to put the high symmetry points generated by Seekpath in the KPOINTS file in line mode.
Remember that this is done non-self consistently and is use to calculate band dispersions along the selected path. Before you do this you need to carry out a self-consistent calculation in a dense commensurate k-mesh.
Regards,
David
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