ICHARG VASP : Problem with using VASP with ase to predict the properties ...
50.00 MYR
A . INIWAV=1 #Fill wavefunction arrays with random numbers. ICHARG=2` looks like it tells VASP to store the atomic charge density from POTCAR files . The only file left to modify is the INCAR file. CHGCAR from our SC calc. -->100.00 MYR
23 Sep 2024 —
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geometry optimization. ISTART = 0, ICHARG = 1, LWAVE = .TRUE., IBRION = 2.
Single point calc --> A .... INIWAV=1 #Fill wavefunction arrays with random numbers. `ICHARG=2` looks like it tells VASP to store the atomic charge density from POTCAR files .... The only file left to modify is the INCAR file.
Set ICHARG=1+10=11. →1: read the CHGCAR from our SC calc..
Dear biduri, You need to restart your calculation from converged WAVECAR. Are you trying to do a band-structure calculation? You can read this ....
... vasp import Vasp from ase.optimize import BFGS import numpy as np ... icharg=11, # Non-self-consistent field run command='mpirun -np 1 ....
