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 <[email protected]> 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. > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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