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4.20 what='elastic_constants_t'

With this option the code computes the elastic constants for a set of geometries, the same geometries that are chosen with the option what='mur_lc_t', and writes them on separate files, one for each geometry inside the directory elastic_constants. The temperature dependence of the elastic constants is not computed by this option. In order to plot the elastic constants as a function of temperature it is necessary to make a calculation with what='mur_lc_t' having on files the elastic constants calculated with the present option. In this case thermo_pw will be able to calculate the anharmonic properties using temperature dependent elastic constants and bulk moduli obtained by interpolating (within the ``quasi-static approximation") the elastic constants computed by this option at the crystal parameters found at each temperature from the minimization of the free energy. The parameters that control this option are the same as those used with what='mur_lc' for the choice of the geometries and with what='scf_elastic_constants' for the control of the elastic constants. Note however that only elastic_algoritm='standard' is presently working with this option.
Number of tasks for this option: ngeo_strain times the number of independent strains. The different geometries are computed in sequence one after the other.


next up previous contents
Next: 5 Restarting an interrupted Up: 4 Input variables Previous: 4.19 what='mur_lc_t'   Contents
2019-04-16