pwtools.calculators.stress_pwtools2ase

pwtools.calculators.stress_pwtools2ase(pwstress)

Convert (3,3) stress tensor (GPa) to Voigt 6-vector for ASE (eV/Ang^3). Note that ASE uses another sign convention (too small unit cell = negative pressure instead of positive).

Parameters:

pwstress ((3,3)) – symmetric stress tensor (GPa)

Return type:

[Pxx, Pyy, Pzz, Pyz, Pxz, Pxy] in eV/Ang^3