[QE-users] Convergence issue in relaxation calculation

[Bhargab Kakati]

On 2024-09-05 23:58, Bhargab Kakati wrote:
> Thank you so for your suggestion, I'll try and get back yo you if I
> encounter some issues.
> 
> Regards,
> Bhargab
> 
> On 5 Sept 2024 5:13 pm, sogenyi at student.eaifr.org wrote:
> 
>> Dear Kakati,
>> 
>> I think you need to apply same condition for ecut and ecutrho when
>> 
>> using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or
>> 10
>> times ecut.
>> 
>> Sunday.
>> 
>> Quoting Bhargab Kakati <bhrgabkakati at iasst.res.in>:
>> 
>>> Dear experts,
>>> 
>>> I am trying to relax my alloy system but it is not converging even
>> 
>>> after running for a very long time. I hava attached here the input
>> 
>>> and outputs of the run. Any help in resloving the issue would be
>> 
>>> highly appreciated.
>>> 
>>> Regards,
>>> Bhargab Kakati
>> 
>> _______________________________________________
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>> and economic cooperation amongst peoples
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> Thank you so for your suggestion, I'll try and get back yo you if I 
> encounter some issues.
> 
> Regards,
> Bhargab
> 
> 
> On 5 Sept 2024 5:13 pm, sogenyi at student.eaifr.org wrote:
>> 
>> Dear Kakati,
>> 
>> I think you need to apply same condition for ecut and ecutrho when 
>> using ultrasoft potential to PAW pseudopotential i.e ecutrho = 8 or 
>> 10 
>> times ecut.
>> 
>> Sunday.
>> 
>> 
>> Quoting Bhargab Kakati <bhrgabkakati at iasst.res.in>:
>> 
>> > Dear experts,
>> >
>> > I am trying to relax my alloy system but it is not converging even 
>> > after running for a very long time. I hava attached here the input 
>> > and outputs of the run. Any help in resloving the issue would be 
>> > highly appreciated.
>> >
>> > Regards,
>> > Bhargab Kakati
>> 
>> 
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users

Hello,

I tried to relax my system bu increasing ecutrho = 8 times of ecut and 
also changed the pseudopotentials too. It is still not converging. I 
have attached the new input and output files here.

Regards,
Bhargab
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