Dear All, I noticed significant disparity in the outcome of structure optimization when the -in1new switch is used and when it is not used. Specifically, the bulk moduli (B0) are quite different. This is despite the fact all other parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both cases. The only difference is that in one case the the sequence is init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job.
your kind assistance will be highly appreciated. Regards *------------------------------Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng
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