[QE-users] [External Email] P=********** in the output directory of quantum espresso users.

[Hari Paudyal]

Hi Benyahia,

1. I think your cut-offs are too small
    ecutrho     =  7.20000e+02
    ecutwfc     =  1.00000e+01
You can start with some recommended values from the pseudopotentials.

2. "P=**********" indicates your pressure is out of limit to print. It
looks like you are using unit-cell lattice parameters (a = 3.60) and
super-cell atomic positions (nat = 32).

I hope this helps,

Best,
Hari Paudyal
SUNY, Binghamton University

On Fri, Jun 19, 2020 at 9:52 AM BENYAHIA NEZHA <BENYAHIA-NEZHA at hotmail.fr>
wrote:

> Dear QE users,
>
> i have created a supercell of GaN-ZnO and i've tried to optimise it  using
> the input file attached below.  however i receive in the output file a
> pressure of  P=********** and the convergence has been achieved. i used PAW
> pseudopotential.
>
> I would be very grateful if somebody helps or give suggestions.
>
>
> &CONTROL
>     calculation   = "relax"
>     etot_conv_thr =  1.00000e-04
>     forc_conv_thr =  1.00000e-05
>     outdir        = "./tmp/"
>     prefix        = "GaN-ZnO4h"
>     pseudo_dir    = "../pseudo"
>     restart_mode  = "from_scratch"
>     tprnfor       = .TRUE.
>     tstress       = .TRUE.
> /
>
> &SYSTEM
>     a           =  3.60
>     c           =  40
>     ecutrho     =  7.20000e+02
>     ecutwfc     =  1.00000e+01
>     ibrav       = 4
>     nat         = 32
>     ntyp        = 4
>     occupations = "smearing"
>     smearing    = "gaussian"
>     degauss      =0.02,
> /
>
> &ELECTRONS
>     conv_thr         =  1.00000e-07
>     diagonalization  = "david"
>     mixing_beta      =  3.00000e-01
> /
>
> &IONS
>     ion_dynamics = "bfgs"
> /
>
> &CELL
> /
>
> K_POINTS {automatic}
> 4 4 1  0 0 0
>
> ATOMIC_SPECIES
> Ga     69.72300  Ga.pz.UPF
> N      14.00680  N.pz.UPF
> Zn     65.39000  Zn.pz.UPF
> O      15.99940  O.pz.UPF
>
> ATOMIC_POSITIONS {crystal}
> Ga      0.000000   0.000000   0.000000
> Ga      0.666668   0.333334   0.125000
> Ga      0.333334   0.666668   0.187500
> Ga      0.333334   0.666668   0.062500
> N       0.000000   0.000000   0.046875
> N       0.666668   0.333334   0.171875
> N       0.333334   0.666668   0.234375
> N       0.333334   0.666668   0.109375
> Ga      0.000000   0.000000   0.250000
> Ga      0.666668   0.333334   0.375000
> Ga      0.333334   0.666668   0.437500
> Ga      0.333334   0.666668   0.312500
> N       0.000000   0.000000   0.296875
> N       0.666668   0.333334   0.421875
> N       0.333334   0.666668   0.484375
> N       0.333334   0.666668   0.359375
> Zn      0.000000   0.000000   0.500000
> Zn      0.666668   0.333334   0.625000
> Zn      0.333334   0.666668   0.687500
> Zn      0.333334   0.666668   0.562500
> O       0.000000   0.000000   0.546875
> O       0.666668   0.333334   0.671875
> O       0.333334   0.666668   0.734375
> O       0.333334   0.666668   0.609375
> Zn      0.000000   0.000000   0.750000
> Zn      0.666668   0.333334   0.875000
> Zn      0.333334   0.666668   0.937500
> Zn      0.333334   0.666668   0.812500
> O       0.000000   0.000000   0.796875
> O       0.666668   0.333334   0.921875
> O       0.333334   0.666668   0.984375
> O       0.333334   0.666668   0.859375
>
>
> BENYAHIA NEZHA
> PhD Student in Materials Science
> LPMF-USTO
> Algeria
>
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