Note
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Multiple Structural relaxationsΒΆ
This example shows how to analyze the results of multiple structure relaxations with the HIST robot.
Out:
formula natom alpha beta ... initial_fmax initial_fmean initial_fstd initial_drift
sic_relaxation Si1 C1 2 60.0 60.0 ... 1.095144e-29 1.095144e-29 0.0 0.0
same_hist Si1 C1 2 60.0 60.0 ... 1.095144e-29 1.095144e-29 0.0 0.0
[2 rows x 26 columns]
<Figure size 640x480 with 10 Axes>
from abipy import abilab
import abipy.data as abidata
files = [
abidata.ref_file("sic_relax_HIST.nc"),
abidata.ref_file("sic_relax_HIST.nc"),
]
# Build HIST robot from paths, use user-selected labels.
robot = abilab.HistRobot.from_files(files, labels=["sic_relaxation", "same_hist"])
# Get dataframe with most important results.
print(robot.get_dataframe())
robot.gridplot()
# Use combiplot to compare the results
# (meaningless in this case as we are using the same HIST file).
robot.combiplot()
Total running time of the script: ( 0 minutes 0.937 seconds)