[QE-users] Relaxation issue

[Poonam Kaushik]

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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