[QE-users] Convergence issue in relaxation calculation - reg

[Jayraj Anadani]

Hello
First, select appropriate value of ecutwfc, it looks like so much high in
your input file. And remove first number of bands value.



On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, <
fos10293 at mkuniversity.org> wrote:

> Dear all
>
> I am trying to perform a relaxation calculation on Cu2O supercell (47
> atoms) with a substitutional dopant and Cu vacancy. The forces between
> atoms are not converged. What could possibly be wrong, someone kindly guide
> me. I first performed a relaxation calculation with dopant alone and used
> the relaxed structure to create vacancy.
>
> The input file used for calculation:
>
> &CONTROL
>     calculation     = 'relax',
>     prefix          = 'sriram',
>     verbosity       = 'high'
>     outdir          = '/scratch/nithish.k/out/',
>     pseudo_dir      = './',
>     forc_conv_thr   = 1.d-5,
>     etot_conv_thr   = 1.d-8,
> /
> &SYSTEM
>     a     =  8.60800
>     ibrav = 1
>     nat   = 47
>     ntyp  = 3
>     ecutwfc     = 180
>     occupations = 'smearing'
>     smearing  = 'gaussian'
>     degauss   = 0.001
>     nbnd      = 500
> /
> &ELECTRONS
> conv_thr = 1.D-9
> /
> &IONS
> /
> ATOMIC_SPECIES
> Cu     63.54600  Cu.upf
> Sn    118.71000  Sn.upf
> O      15.99940  O.upf
>
> ATOMIC_POSITIONS {crystal}
> Cu      0.106542   0.106542   0.357386
> Cu      0.106542   0.357386   0.106542
> Sn      0.375000   0.375000   0.375000
> O       0.226763   0.226763   0.226763
> O      -0.000961  -0.000961  -0.000961
> Cu      0.123285   0.123285   0.872242
> Cu      0.375000   0.124423   0.625577
> Cu      0.124423   0.375000   0.625577
> Cu      0.375000   0.375000   0.875000
> O       0.250092   0.250092   0.750038
> O      -0.003982  -0.003982   0.503812
> Cu      0.124423   0.625577   0.375000
> Cu      0.375000   0.625577   0.124423
> Cu      0.123285   0.872242   0.123285
> Cu      0.375000   0.875000   0.375000
> O       0.250092   0.750038   0.250092
> O      -0.003982   0.503812  -0.003982
> Cu      0.121368   0.628632   0.875000
> Cu      0.392614   0.643458   0.643458
> Cu      0.121368   0.875000   0.628632
> Cu      0.375000   0.875000   0.875000
> O       0.246188   0.753982   0.753982
> O      -0.000038   0.499908   0.499908
> Cu      0.625577   0.124423   0.375000
> Cu      0.872242   0.123285   0.123285
> Cu      0.625577   0.375000   0.124423
> Cu      0.875000   0.375000   0.375000
> O       0.750038   0.250092   0.250092
> O       0.503812  -0.003982  -0.003982
> Cu      0.628632   0.121368   0.875000
> Cu      0.875000   0.121368   0.628632
> Cu      0.643458   0.392614   0.643458
> Cu      0.875000   0.375000   0.875000
> O       0.753982   0.246188   0.753982
> O       0.499908  -0.000038   0.499908
> Cu      0.643458   0.643458   0.392614
> Cu      0.875000   0.628632   0.121368
> Cu      0.628632   0.875000   0.121368
> Cu      0.875000   0.875000   0.375000
> O       0.753982   0.753982   0.246188
> O       0.499908   0.499908  -0.000038
> Cu      0.626715   0.626715   0.877758
> Cu      0.877758   0.626715   0.626715
> Cu      0.626715   0.877758   0.626715
> Cu      0.875000   0.875000   0.875000
> O       0.750961   0.750961   0.750961
> O       0.523237   0.523237   0.523237
>
> K_POINTS {automatic}
>  2 2 2 0 0 0
>
>  HUBBARD atomic
> U Cu-3d 10
> U O-2p  9
>
> Best regards
>
> --
> K. Nithish Sriram
> Research Scholar
> School of Physics
> Madurai Kamaraj University
> India
>
>
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