adsorbml.scripts.utils

adsorbml.scripts.utils#

Functions#

converged_oszicar(path[, nelm, ediff, idx])

--- FOR VASP USERS ---

count_scf(path)

--- FOR VASP USERS ---

Module Contents#

adsorbml.scripts.utils.converged_oszicar(path, nelm=60, ediff=0.0001, idx=0)#

— FOR VASP USERS —

Given a folder containing DFT outputs, ensures the system has converged electronically.

Parameters:

  • path – Path to DFT outputs.

  • nelm – Maximum number of electronic steps used.

  • ediff – Energy difference condition for terminating the electronic loop.

  • idx – Frame to check for electronic convergence. 0 for SP, -1 for RX.

adsorbml.scripts.utils.count_scf(path)#

— FOR VASP USERS —

Given a folder containing DFT outputs, compute total ionic and SCF steps

Parameters:

path – Path to DFT outputs.

Returns:

Total number of electronic steps performed. ionic_steps (int): Total number of ionic steps performed.

Return type:

scf_steps (int)

Contents