next up previous contents
Next: 4.19 what='mur_lc_t' Up: 4 Input variables Previous: 4.17 what='mur_lc_disp'   Contents

4.18 what='mur_lc_elastic_constants'

As what='scf_elastic_constants' but the calculation is made at the geometry that minimizes the energy. The energy minimization is done as described for what='mur_lc'. With this option the pressure control is active. You can specify a finite pressure and the enthalpy is minimized instead of the energy to find the equilibrium structure. Note however that if the minimum is distant from the starting configuration its associated error can be large, larger for the quadratic than for the Murnaghan interpolation. An example of the use of this option can be found in example13.
Number of tasks for this option: Maximum between the number of tasks needed by the what='mur_lc' option and the number of tasks needed for the what='scf_elastic_constants' option.



2019-04-16