[QE-users] Relaxation issue

[Poonam Kaushik]

Dear Sir,
Thank you so much for your quick response.  Previously, I attached my scf
input. Here, I am attaching my vc-relax calculations.




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.



On Fri, Aug 7, 2020 at 1:04 AM Yuvam Bhateja <yuvamb16 at gmail.com> wrote:

> 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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>
>
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