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[Peshal Karki]

Hello Hari,
Thank you for your suggestions. I tried all those options but did not help.
If it does not cause a problem , I will try working on it.
Thank you.


On Thu, Nov 12, 2020 at 4:15 PM Hari Paudyal <hpaudya1 at binghamton.edu>
wrote:

> Hi Peshal,
>
> You can play with the following four parameters; cut off (ecutwfc and
> hence ecutrho),  conv_thr,  k mesh, and mixing_beta. Usually, I ignore
> this warning and should not cause a problem if it is not present in the
> last step of the scf calculation.
>
> Best,
> Hari Paudyal
>
> On Thu, Nov 12, 2020 at 3:28 PM Peshal Karki <karkipeshal at gmail.com>
> wrote:
>
>> Hello,
>> I was doing an nscf calculation after getting  a smooth output from scf
>> calculation of cubic CsPbI3 structure. But I encountered an error in the
>> output file of nscf calculation as below.
>>
>>      Error in routine c_bands (1):
>>      too many bands are not converged
>>
>> Then I tried increasing ecutwfc value and decreasing conv_thr but it did
>> not help. Then I changed the diagonalization from 'david' to 'cg'. Though
>> it finished the nscf calculation and showed the Fermi energy but still many
>> lines in output saying
>>
>>  c_bands:  2 eigenvalues not converged
>>      c_bands:  3 eigenvalues not converged
>>      c_bands:  3 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>      c_bands:  4 eigenvalues not converged
>>      c_bands:  2 eigenvalues not converged
>>
>> Please help me. What should I do ?
>> I have attached the nscf input file with cg diagonalisation.
>>
>> Thank you.
>>
>> With regards
>> Peshal Karki
>>
>>
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