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8

There seems to be a function to read INCAR files in ASE however in the code it mentions that the functions "are under early constructions". You can give it a try though and it might work well enough: from ase.calculators.vasp import Vasp calc = Vasp() calc.read_incar('INCAR') Alternatively, you could move over to Pymatgen which has a more thorough ...


4

If by "standard", you mean an "official" VASP-supported program, then the answer is no. VASP gives you the raw text output for you to deal with on your own. That being said, the vasprun.xml file produced at the end of a run contains many of the important calculation results, so any parser than can read an XML file can also parse this data ...


0

The FixAtoms constraint will be turned into the selective dynamics tags as "F F F". ASE will also convert selective dynamics to this constraint when reading. I think the FixedPlane and FixedLine could in theory also work, but I am not sure they do since they support directions not aligned with the X, Y, and Z axis. If you need this and it doesn't ...


5

ASE in general picks the VASP default, by simply not including the tag if not directly asked for. This is done by setting the tag to "None" which has no meaning in VASP. Then when the INCAR is generated, the tag is simply not output, leaving VASP to fall back on its default behavior. For things such as the functional, ASE does attempt to set up ...


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