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Prototypes from CIF

The attached package of python/bash scripts generate prototypes from given CIF files and create ready to submit VASP calculations. Scripts can do the following:
 - All kinds of atom substitutions for prototyping
 - Analyze all structures and choose unique structures only
 - Carry out charge balance upon prototyping
 - Create VASP inputs with +U, if necessary, and also allows customized U assignments to different charge states
 - Similar to U, magnetic moments can also be customized depending on the ion
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pcif.0.1.tar.gz
(9k)
Muratahan Aykol,
Aug 30, 2013, 11:33 AM
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