Stress Formulation in the All-Electron Full-Potential Linearized Augmented Plane Wave Method: II. Accuracy Check in the Generalized Gradient Approximation

Stress formulation in the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) is presented as an extension of our previous stress formulation within the local density approximation [N. Nagasako and T. Oguchi: J. Phys. Soc. Jpn. 80 (2011) 024701]. We show that stress corrections in GGA appear only from the plane-wave part of the exchange-correlation energy and that there exist no other correction terms appearing from the exchange-correlation energy inside muffin-tin spheres. As the results of test calculations for several material systems, it is confirmed that both diagonal and off-diagonal components of the stress tensor are precisely computed with the present formulation in GGA.