[Wien] optimized RKmax

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Mon Jul 13 08:51:31 CEST 2015


​dear users.

I want to find the optimized value of RKmax and k-mesh for a half-metal compound. The charge convergence of the scf takes very long time and i want to use the old .clm for new one in finding RKmax or k-mesh process. When i save_lapw the old program and start new one by the previous .clm, is it necessery to run all of initial steps (i.e nn, sgroup, symmetry, lstart,...) for  changing k-point (or RKmax) or changing only the value of k-point (or RKmax) is sufficient.I 'm not sure of the accuracy of the latter results. Is there other solution for this problem.

Best Regards.
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