Energy step data is saved in energy_step_data.pkl
if you set energy_step_flag = True
in [option]
section of cryspy.in
. NumPy library is required to analyze this data file.
energy_step_flag = True
is currently available only with VASP, QE, and soiap.
In soiap, energy_step_data
is collected only if loopa == 1
.
This is because other data (struc, force, and stress) are output only when loopa == 1
.
See, https://github.com/nbsato/soiap/blob/master/doc/instructions.md
import pickle
with open('energy_step_data.pkl', 'rb') as f:
energy_step_data = pickle.load(f)
# energy_step_data[ID][stage][step]
# energy_step_data[ID][0] <-- stage 1
# energy_step_data[ID][1] <-- stage 2
#
# in LAQA
# energy_step_data[ID][selection][step]
# energy_step_data[ID][0] <-- 1st selection
# energy_step_data[ID][1] <-- 2nd selection
# ---------- energy step data of ID 3, stage 1
cid = 3 # ID
stage = 1 # stage
energy_step_data[cid][stage-1][:10] # show only 10 enegies in jupyter
array([-3.4439912 , -3.55040935, -3.66697038, -3.77192063, -3.84320717,
-3.80679245, -3.84633935, -3.87374706, -3.89123193, -3.90422926])