jasp

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it is deprecated and not in Python3

jkitchin

Spin Polarized charge densities

1

Hi John, What is the role of spin=0 in get_charge_density? https://github.com/jkitchin/jasp/blob/master/jasp/volumetric_data.py#L45 If I call calc.get_charge_density(spin=1) for a spin polarized calculation, I get Traceback (most recent call last): File "", line...

prtkm

running jasp locally but submitting calculation to cluster

1

Hi, I don't know if this is the right place to ask question about jasp. I think jasp is a great idea but it would be of even more use,...

alexanderhupfer

It would be nice to be able to recover constraints, energy, forces, stress, and convergence from the json serialized calculator.

jkitchin

jkitchin

In increasing number of species? In increasing atomic number? In alphabetical order?

jkitchin

a static function to recommend parameter settings: encut, kpts, ismear, nbands, sigma based on the geometry and composition This function would scan POTCARs for encut recommendations, try to determine if...

jkitchin

curvefit in scipy makes it pretty easy to get confidence intervals, so i should put this in.

jkitchin

This would be a CACHE file that contains energies, forces, stress, and other simple data to speedup subsequent analysis

jkitchin