Hi Poonam, >From your discussion, it looks like you did 'relax' calculation, so your lattice vectors are not changed. I think you should do 'vc-relax' to minimize stress/pressure so that you will get relaxed lattice vectors and atomic position. In addition to this, it also matters sometimes in the convergence with what value of the 'starting_magnetization' you start. If you know this value from vasp calculation, you can start with that for the specific atoms.
I hope this helps. Best, Hari Paudyal Binghamton university, SUNY On Wed, Jun 24, 2020 at 1:15 PM Poonam Kaushik <[email protected]> wrote: > 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. > > _______________________________________________ > 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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