esta.qeBag.get_output_qe
¶
qe_warning()
¶
read output file of qe code and find: - no of atoms - forces on each atom; average force on each atom - pressure - total energy (last one in the file) - Fermi energy (last one)
Author: sk, sonukumar.physics@gmail.com
get_forces(infile)
¶
find Forces acting on atoms (cartesian axes, Ry/au): and print forces in eV/Ang
force values... ... ... ... ... ...