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

[pboulet]

Hello,

That is due to the calculation you set in your input file: ‘relax’ relaxes only the atomic positions, not the cell parameters. If you want to relax the cell parameters too, you have to set ‘vc-relax’.

Best, 
Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








> Le 19 juin 2020 à 15:52, BENYAHIA NEZHA <BENYAHIA-NEZHA at hotmail.fr> a écrit :
> 
> 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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