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
2.62I 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.
scf.in
Description: Binary data
scf.out
Description: Binary data
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