esta.vaspBag.inout.read_poscar
¶
routine to read POSCAR file (VASP)
Input: default POSCAR file is taken from current dir.
Returns: if selective dynamics: return tau_cartesian, real_volume, LV1, LV2, LV3, atomFix, atomMove else: return tau_cartesian, real_volume, LV1, LV2, LV3
Note: modification done to coordinates if -ve by more than 1. unit of angstrom: see if there is a better way to handle it
get_poscar(location)
¶
method to read poscar file
Input: location of "POSCAR" file
returns:
if selective dynamics:
return tau_cartesian, real_volume, LV1, LV2, LV3, atm_type, natom_type, natoms, atomFix, atomMove
else:
return tau_cartesian, real_volume, LV1, LV2, LV3, atm_type, natom_type, natoms