[Wien] optimized RKmax

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Tue Jul 14 07:50:10 CEST 2015


​Both calculations converged to -cc 0.0001 before 40 cycles, but the case with previous .clm converged rapidly. Actually i test these two calculation to be sure that the results are same or not. As i know in volume optimization also the old .clm use for next volume by clmextrapol_lapw technique. I use this technique and the result was different with the case without using previous .clm.  Also i use GGA-PBE as xc-potential.Can the value of the k-points be matter?  
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