Dear QE users, I want to discuss with you something. I want to do band structure and dos calculations for one material. I have a VASP input file for the same. I converted that file into the QE input file. While performing the spin-polarized calculation I am not able to achieve the convergence, "convergence not achieved after 100 iterations", this type of msg I got in relax as well as SCF.out file. I read most of the previous post, I changed ecut, k points, diagonalization, mixing beta but nothing works out.
Finally, I started with spin1 unpolarised calculation, After applying the relax calculations in this case, I obtained the new atomic positions and I did the spin polarised calculations on the newly obtained atomic positions. I found calculations are conversing but I am not sure: 1. Is this way of proceeding further is correct? 2. When I calculated the force on this atomic positions for spin polarised calculations Total force = 0.418148 Total SCF correction = 0.000066 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 104.71 0.00059848 0.00000000 0.00000000 88.04 0.00 0.00 0.00000000 0.00059848 0.00000000 0.00 88.04 0.00 0.00000000 -0.00000000 0.00093838 0.00 -0.00 138.04 I relaxed this system again in a spin-polarized case, but if I am proceeding further with the relax position that I obtained here, I am not able to achieve convergence!! I don't have so much exposer to everything, Please suggest something. Warm regards, Poonam S ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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