[QE-users] Query regarding SCF input file

[Poonam Kaushik]

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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