In this paper we present a detailed derivation of the stress tensor for the nonrelativistic full potential linearized augmented plane wave (LAPW) method. The formalism has been implemented into the wien2k code and has been thoroughly tested for the equilibrium lattice parameters in various solids. Hydrostatic and nonhydrostatic conditions have been applied and the accuracy of individual stress components has been tested at finite strain. We also tested the convergence of the stress tensor with respect to the basis set and found it necessary to increase the basis set a bit as compared to total energy calculations. The effect of the tetrahedron and Fermi-Dirac (FD) methods on the calculated stress is studied for aluminum and found that the FD method improves the results. Finally, a brief comparison with previous attempts in the literature on this topic is given.

中文翻译：

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线性化增强平面波法中的应力张量

在本文中，我们详细介绍了非相对论全势线性增强平面波 (LAPW) 方法的应力张量。形式主义已经实施到wien 2 k代码并已针对各种固体中的平衡晶格参数进行了全面测试。已应用静水压和非静水压条件，并在有限应变下测试了各个应力分量的准确性。我们还测试了应力张量相对于基组的收敛性，发现与总能量计算相比，有必要稍微增加基组。研究了四面体和费米-狄拉克 (FD) 方法对铝计算应力的影响，发现 FD 方法改善了结果。最后，给出了与之前关于该主题的文献尝试的简要比较。