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1.19 How do I calculate the bulk modulus as a function of temperature?

Use what='mur_lc_t' and the option lmurn=.TRUE.. This approach is rigorously valid only for cubic solids, for anisotropic solid it is an approximation in which only celldm(1) is changed while the other crystal parameters are kept constant. For the general case, see the elastic constants as a function of temperature. This calculation gives also the bulk modulus as a function of temperature.


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Next: 1.20 How do I Up: 1. Howtos Previous: 1.18 How do I   Contents
2024-09-24