[QE-users] My input dont converge

[SOUMYAKANTA PANDA]

Hi Carlos
Kindly remove tprnfor from &control and &ions tag from your input file and
try to converge it.

Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar, India


On Wed, May 12, 2021 at 5:13 AM Carlos Rocha <cr490001 at gmail.com> wrote:

> I am new to QE and its tools. I am executing an SCF calculation with pw.x
> of the hexagonal ZnO and I don´t know what's wrong with my input file
> because it don`t converge. the output said that cards /*& ions *and *upscale=10
> *are ignored.
>
> Input
> &control
>     calculation = 'scf',
>     restart_mode='from_scratch',
>     nstep=500
>     prefix='ZnO',
>     tprnfor = .true.
>      pseudo_dir = '/scratch/humberto/pseudos',
>      outdir='.',
> /
>  &system
>     ibrav= 4, celldm(1)= 6.2153, celldm(3)=1.6135, nat=4, ntyp= 2
>     ecutwfc =30.0,ecutrho=240.0,
> /
>  &electrons
>     electron_maxstep=200
>     mixing_mode = 'plain'
>     mixing_beta = 0.05
> /
>  &ions
>     upscale=10
> /
> ATOMIC_SPECIES
>  Zn   65.38   zn_pbe_v1.uspp.F.UPF
>  O    15.99   o_pbe_v1.2.uspp.F.UPF
> ATOMIC_POSITIONS crystal
> Zn  0.3333 0.6667  0.0005
> Zn  0.6667 0.3333  0.5005
> O   0.3333 0.6667  0.3798
> O   0.6667 0.3333  0.8798
> K_POINTS automatic
> 5 5 3 0 0 0
>
> i hope somebody can help me.
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