if you want to fix just one parameter (V not fixed) when doing a structure optimisation, you have to do it as a series of independent runs with the respective Bravais matrices.
Please carefully check the convergence of the basis set size and the k-meshes, to avoid errors due to different effective cutoffs at
different volumes:
set ENCUT to at least 1.3*max(ENMAX).
optimization
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optimization
Last edited by admin on Wed Nov 16, 2005 1:43 pm, edited 1 time in total.