[QE-users] Calculations converged in QE - 6.0 version is not converging in QE-6.7max version - Reg

[Lorenzo Paulatto]

Dear Singaravelan,
you problem is input-dependent. Please provide full input, output (with both versions of QE), and pseudopotentials if you want a meaningfull answer.

kind regards
--
Lorenzo Paulatto - Paris
On Feb 12 2021, at 10:10 am, singaravelan T R <trsingaravelan27 at gmail.com> wrote:
> Dear all,
> I am working with Bi2Se3 compound and I am performing slab calculation. three quantum layer calculations using 6.0 version gives the desired result while performing scf calculations.
> Whereas the same calculation(Same input file and same UPF) in version 6.7max is not converging. On opening the output file , I found that the Harris Foulkes estimate is not displayed and scf accuracy was very large. Kindly help me to understand where is the problem.
> with thanks,
> Singaravelan
> Research Scholar
> University of Madras.
>
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