Dear all, I am new to quantum espresso. I have done a few calculations on total energy of cubic structures and I am getting results. While calculating energy of rhombohedral structure, I am getting zig zag in total energy - lattice parameter data instead of a sharp minimum. I am keeping a=b=c and alpha=beta=gamma= 89'30" sat this stage. Please help me to rectify this error. Output file is pasted below. First column is lattice parameter and second is corresponding energy.
6.1 -120.559917 6.2 -120.603774 6.3 -120.623712 6.4 -120.659428 6.5 -120.679109 6.6 -120.676959 6.7 -120.689501 6.8 -120.729527 6.9 -120.749782 7.0 -120.784868 7.1 -120.770751 *7.2 -120.7465997.3 -120.8205017.4 -120.7765957.5 -120.775767* Thanks in anticipation -- Dhaval Satikunvar Department of Physics, Sardar Patel University, VVN PIN: 388120 Phone: 09426279465
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
