Dear All How to optimize the BaTiO3 tetragonal structure? Because when I use minimum energy and zero pressure, I face to very different lattice parameters (celldm(1) and celldm(3)) in comparison to experiment and even DFT calculations!!!!!!! I used PZ/PW91/PBE/PBESOL but all of them were different!!!!!1 more reports are a=3.990 to 4.00 and c/a is 1.011 to 1.013 but my calculations are very different!!!!!!!!!
Is my procedure for optimization correct? if it is not, please guide me. an example of relaxation is attached Regards Mojtaba Mirseraji Ph.D. Candidate, Theoretical Condensed Matter Physics Arak Univ. I.R.IRAN On 4/5/15, Mojtaba Mirseraji <[email protected]> wrote: > Dear All > > How to optimize the BaTiO3 tetragonal structure? > Because when I use minimum energy and zero pressure, I face to very > different lattice parameters (celldm(1) and celldm(3)) in comparison > to experiment and even DFT calculations!!!!!!! I used > PZ/PW91/PBE/PBESOL but all of them were different!!!!!1 > more reports are a=3.990 to 4.00 and c/a is 1.011 to 1.013 but my > calculations are very different!!!!!!!!! > > Is my procedure for optimization correct? if it is not, please guide me. > an example of relaxation is attached > > Regards > > Mojtaba Mirseraji > Ph.D. Candidate, Theoretical Condensed Matter Physics > Arak Univ. > I.R.IRAN > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
