Hello, This is in continuation to my previous email. As I got unusual trend in band gap so this is just to verify the procedure: I do not want to make any mistake!!
For an optimization of system having SG = 225 with at five volumes, say -10, -5, 0, 5 10% with: min_lapw -j "run_lapw -cc 0.0001 -ec 0.00001 -fc 0.1 -p" I got nice parabola and optimized lattice parameter. >From here, we can not take relaxed structure and we only can take optimized lattice parameters as the program do not produce the exact relaxed structure on the optimized lattice parameter. If it is not giving the final relaxed structure at optimized lattice parameter then what is the mean of relaxing the structure during optimization? Using the optimized lattice parameter, do we need to relax the structure during scf (say with any suitable -vxc)? #I would say, yes!! regards Bhamu Dr. K. C. Bhamu National Postdoctoral Fellow, Physical and Materials Chemistry Division Mob. No. +91-9975238952
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