def write_relaxed_poscar(target, pot_type):
from module_amp2_input import read_poscar, write_poscar
[axis_ori, atom_pos_ori] = read_poscar(target + '/INPUT0/POSCAR')
[axis_rlx,
atom_pos_rlx] = read_poscar(target + '/relax_' + pot_type + '/CONTCAR')
new_atom_pos = []
for i in range(len(atom_pos_rlx)):
new_atom_pos.append(atom_pos_rlx[i][0:3] + atom_pos_ori[i][3:])
write_poscar(axis_rlx, new_atom_pos,
target + '/INPUT0/POSCAR_rlx_' + pot_type, 'relaxed poscar')
def set_ediffg(poscar, force, pressure, energy):
if pressure < 0 and force < 0 and energy < 0:
return 0
elif pressure < 0 and force < 0 and enegy > 0:
return energy
else:
[axis, atom_pos] = read_poscar(poscar)
volume = calc_volume(axis)
nion = len(atom_pos)
conv_press = pressure * volume / nion / 1602.17733 # it is identical to VASP precision.
if conv_press < force:
return -1.0 * conv_press
else:
return -1.0 * force