Dear Prof. Blaha and Dr. Bhamu, Thank you Prof. Blaha for the valuable suggestion and I have followed all the steps as you have mentioned for the optimization. But still I have doubt when I am going to calculate the optimized lattice parameters from the optimized volume. The initial volume calculated using the lattice parameters before the volume optimization (values I have mentioned earlier) is 20805.429 Bohr^3. The scf file (before the volume optimization) shows the lattice parameters (LATT) and volume (infact this volume is the volume before inducing the mixing into the 2*2*2 supercell) to be "a=18.508, b=39.835, c=40.199 Bohr; α=119.701◦, β=103.309◦, γ=90.0◦" and "24823.466 Bohr^3", respectively. I am confused about the initial volume which one I should consider and why is this dissimiarity?
-- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
