# I. Korniienko, P. Nieves, J. Sebesta, R. Iglesias, D. Legut
# Development of a magnetic interatomic potential for cubic antiferromagnets: the case of NiO
# Figure 7: Calculation of magnetoelastic constants b1 and b2 through a linear fitting of the energy versus strain data. Comparison of the results obtained with DFT and SD-MD.
#(E in 10^(-6) eV)
#                 DFT             SD-MD 1         SD-MD 2                       DFT             SD-MD 1         SD-MD 2
#strain e_xx    E[100]-E[110]   E[100]-E[110]   E[100]-E[110]   strain e_xy   E[110]-E[-110]   E[110]-E[-110]   E[110]-E[-110]
-0.010        -130.200        -131.108        -137.215        -0.010        -141.956        -125.780        -128.419
-0.005        -120.621        -118.364        -124.596        -0.005        -67.186        -62.908        -64.229
0.000        -107.989        -105.706        -112.060        0.000        -0.029        0.000        0.000
0.005        -98.573        -93.137        -99.610        0.005        67.062        62.908        64.229
0.010        -88.528        -80.660        -87.251        0.010        141.896        125.780        128.419
