[QE-users] Relaxation issue

[Yuvam Bhateja]

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, <poonamkaushik40 at gmail.com>
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.
>
>
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