Why do you expect convergence in two scf cycles?. Read your forces (in Ry not ev), it is still high i think. Also, you should allow QE to attain convergence. That indeed depends on your input parameters, crystal structure etc..
On Thu, Aug 6, 2020 at 2:20 PM Poonam Kaushik <[email protected]> wrote: > Dear QE users, > I have been trying to perform a vc-relax calculation with 24 atoms. After > two scf steps, I am not able to achieve the convergence. My scf calculation > finished successfully with the forces > Total force = 0.052988 Total SCF correction = 0.001992 > Computing stress (Cartesian axis) and pressure > total stress (Ry/bohr**3) (kbar) P= > 19.11 > 0.00018596 0.00000000 0.00000000 27.36 0.00 > 0.00 > 0.00000000 0.00018596 0.00000000 0.00 27.36 > 0.00 > 0.00000000 -0.00000000 0.00001780 0.00 -0.00 > 2.62 > > I tried many attempts by changing the mixing beta, mixing mode, and > degauss value as suggested in the Forum. I also visualized my structure > after each step. I am attaching my input file, please have a look. > I myself not able to recognize something wrong that I am doing. I'll very > thankful for any suggestions. > > > > ------------------------------------------------------------------------------------------------ > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > >
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