Phonon convergence monitoring

Phonon monitoring is a more complicated issue and requires additional external tools. Here we include only few examples to guide you how it could be done using tools provided in dxutils and alamode and to show the kind of physical results which could be obtained with the help of HECSS. For more examples see the SciPost Phys. 10, 129 (2021) paper and the works citing it (list avaliable on the SciPost page).

Note: The phonon monitoring functions are not complete and are at the alpha level. Thus, they may not work as described or at all.

from hecss.monitor import monitor_phonons, plot_bands_file
from matplotlib import pyplot as plt

fig, axs = plt.subplots(1,2,figsize=(14,4))
for sc, ax in zip(('1x1x1', '2x2x2'), axs):
    plt.sca(ax)
    for T in 300, 600, 1200, 3000:
        plot_bands_file(f'example/VASP_3C-SiC_calculated/{sc}/T_{T}K/phon/cryst.bands', lbl=f'T={T}K')
    plt.legend()
    plt.title(f'Supercell: {sc}');

T = 3000
supercell = '2x2x2'
monitor_phonons(directory=f'example/VASP_3C-SiC_calculated/{supercell}/phon/', 
                dfset=f'../T_3000K/DFSET.dat', 
                kpath='3C_SiC', charge='3C_SiC', sc=f'../sc/CONTCAR',
                order=1,     # Change to 2 if you want to monitor cubic potential
                cutoff=10,   # Interaction range in Bohr. Do not increase too much.
                born=2,      # Change to None to deactivate 
                             # Born effective charges calculation
                k_list=None, # Change to string with points (e.g. 'KX') 
                             # to plot selected points
                once=True,   # Show the plot and exit
               )