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

[Paolo Giannozzi]

On Fri, Jun 19, 2020 at 5:00 PM Vahid Askarpour <vh261281 at dal.ca> wrote:

> The pressure is too large, which is why it is printed as stars.
>
> You are only relaxing the atoms not the lattice constants. Is there a
> reason why you are not using vc-relax?
>

if the pressure is so large that it doesn't fit in the format, the
variable-cell relax will fail with probability 1-\epsilon. Likely, the
actual structure is very different from the intended one, or very wrong.

Paolo


> Cheers,
> Vahid
>
> Vahid Askarpour
> Department of physics and atmospheric science
> Dalhousie University
> Halifax, NS
> Canada
>
> > On Jun 19, 2020, at 10:52 AM, BENYAHIA NEZHA <BENYAHIA-NEZHA at hotmail.fr>
> wrote:
> >
> > CAUTION: The Sender of this email is not from within Dalhousie.
> >
> > 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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