Javeed Ahmad Dar
Javeed Ahmad Dar
Should i remove the structures with very large distortions, as CE is not able to predict those correctly. few are the DFT ground state structures also and CE is not...
I did the enumeration by Pymatgen and When i imported my DFT data, CASM created some additional configurations, but those are without any DFT data ( energies, converged structures). these...
Does CASM give the energies as eV/prim, prim can have any number of sites, is vacancy also considered during the formation energy calculation? sel.query([comp, Ef, clEf, hull_dist, cl_hull_dist]) above will...
I have my casm learn input file with some compositions, How to choose the chemical potential range to include all the compositions? is it necessary it should include all my...
I have done my calculation on my own server with the enumeration part done my Pymatgen. When i use the prim file for initializing the casm project it gives me...
What is the best way to choose the clusters diameters when we have the different size supercells?
Hii, i am using CASM version 1.2.0, i have i have done my DFT calculations (Not within the CASM). now i am trying to import the DFT data, i am...
i was doing the weight optimization using skopt, i am facing the segmentation fault after 118 iterations everytime i try. sh: line 1: 2306 Segmentation fault: 11 casm-learn -s fit.json...
from casm.project import Project, Selection, write_eci from casm.learn import open_halloffame, open_input, checkhull, to_json import pandas import matplotlib.pyplot as plt casm_learn_input = 'fit.json' selection = 'train' input = open_input(casm_learn_input) hall =...
hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory. i am using the latest...