[QE-users] vc-relax : convergence not achieved after 100 iterations.

[anita gemmy]

Dear Anish,
I increased the Kinetic Energy cutoff to 200 Ry (with the rest of the
parameters the same). This time convergence was achieved.

Thank you for the support,
Anita

On Tue, Nov 9, 2021 at 12:08 PM anita gemmy <anitagemmy1000 at gmail.com>
wrote:

> Dear QE users,
> I was doing a vc-relax calculation for monolayer VI3 supercell.  Given
> below is my input script. The output file says convergence NOT achieved
> after 100 iterations.  The mixing_mode = 'loacal-TF', since the system is
> monolayer and mixing_beta = 0.2. Still the output file says not converged.
> What could be the problem ?
>
> &CONTROL
>    calculation = 'vc-relax'
>    restart_mode ='from_scratch'
>    prefix = 'vi3'
>    disk_io = 'none'
>    outdir = './outdir'
>    pseudo_dir = '/pfs/home/pati/Anita/VX3/PP/'
>    !nstep = 2000
> /
>
> &SYSTEM
>    ibrav=0
>    nat =16
>    ntyp =2
>    ecutwfc = 60
>    !ecutrho = 200
>    !nbnd=30
>    occupations='smearing'
>    smearing= 'gaussian'
>    degauss = 0.05
> /
>
> &ELECTRONS
>     electron_maxstep= 200
>     conv_thr = 1e-8
>     mixing_beta = 0.2
>     mixing_mode= 'local-TF'
> /
>
> &IONS
> /
>
> &CELL
>     !press = 0.0
> /
>
> ATOMIC_SPECIES
>  V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
>  I 126.90447 I.pbe-n-kjpaw_psl.1.0.0.UPF
>
> CELL_PARAMETERS {angstrom}
>  12.1847667694         0.0000000000         0.0000000000
>  -3.0461916924         5.2761587807         0.0000000000
>  0.0000000000         0.0000000000        19.6466827393
>
> ATOMIC_POSITIONS (angstrom)
> V    0.000000    3.517439    6.548881
> V    6.092383    3.517439    6.548881
> V    0.000000    0.000000    6.548907
> V    6.092383    0.000000    6.548907
> I   -1.953830    3.650973    5.189292
> I    4.138553    3.650973    5.189292
> I    0.861271    1.758605    5.189292
> I    6.953654    1.758605    5.189292
> I    1.953632    3.650859    7.908497
> I    8.046015    3.650859    7.908497
> I   -0.861271    1.758834    7.908497
> I    5.231112    1.758834    7.908497
> I    1.953831   -0.133535    7.908497
> I   10.231134   -0.133420    5.189292
> I    4.138751   -0.133420    5.189292
> I    8.046214   -0.133535    7.908497
>
> K_POINTS (automatic)
> 8 4 1 0 0 0
>
>
> Thanking you
> Sincereley
> Anita Gemmy
> TSU, JNCASR
>
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