Mam, The input is quite confusing, you said you are performing vc-relax calculation but you are performing scf calculation while also calculating the forces.
Plus, I have observed that your convergence threshold is quite large at 1.00000e-4, so even in optimization calculation your results won't be very accurate and fluctuate. This causes large 'Total scf correction' and causes the calculation to stop. Let me know if I can help further. Regards On Thu, 6 Aug 2020, 11:50 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. > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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