<div dir="ltr"><div dir="ltr">On Fri, Jun 19, 2020 at 5:00 PM Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">The pressure is too large, which is why it is printed as stars.<br>
<br>
You are only relaxing the atoms not the lattice constants. Is there a reason why you are not using vc-relax?<br></blockquote><div><br></div><div>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.</div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
Cheers,<br>
Vahid<br>
<br>
Vahid Askarpour<br>
Department of physics and atmospheric science<br>
Dalhousie University<br>
Halifax, NS<br>
Canada<br>
<br>
> On Jun 19, 2020, at 10:52 AM, BENYAHIA NEZHA <<a href="mailto:BENYAHIA-NEZHA@hotmail.fr" target="_blank">BENYAHIA-NEZHA@hotmail.fr</a>> wrote:<br>
> <br>
> CAUTION: The Sender of this email is not from within Dalhousie.<br>
> <br>
> Dear QE users,<br>
> <br>
> 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.<br>
> <br>
> I would be very grateful if somebody helps or give suggestions.<br>
> <br>
> <br>
> &CONTROL<br>
> calculation = "relax"<br>
> etot_conv_thr = 1.00000e-04<br>
> forc_conv_thr = 1.00000e-05<br>
> outdir = "./tmp/"<br>
> prefix = "GaN-ZnO4h"<br>
> pseudo_dir = "../pseudo"<br>
> restart_mode = "from_scratch"<br>
> tprnfor = .TRUE.<br>
> tstress = .TRUE.<br>
> /<br>
> <br>
> &SYSTEM<br>
> a = 3.60<br>
> c = 40<br>
> ecutrho = 7.20000e+02<br>
> ecutwfc = 1.00000e+01<br>
> ibrav = 4<br>
> nat = 32<br>
> ntyp = 4<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> degauss =0.02,<br>
> /<br>
> <br>
> &ELECTRONS<br>
> conv_thr = 1.00000e-07<br>
> diagonalization = "david"<br>
> mixing_beta = 3.00000e-01<br>
> /<br>
> <br>
> &IONS<br>
> ion_dynamics = "bfgs"<br>
> /<br>
> <br>
> &CELL<br>
> /<br>
> <br>
> K_POINTS {automatic}<br>
> 4 4 1 0 0 0<br>
> <br>
> ATOMIC_SPECIES<br>
> Ga 69.72300 Ga.pz.UPF<br>
> N 14.00680 N.pz.UPF<br>
> Zn 65.39000 Zn.pz.UPF<br>
> O 15.99940 O.pz.UPF<br>
> <br>
> ATOMIC_POSITIONS {crystal}<br>
> Ga 0.000000 0.000000 0.000000<br>
> Ga 0.666668 0.333334 0.125000<br>
> Ga 0.333334 0.666668 0.187500<br>
> Ga 0.333334 0.666668 0.062500<br>
> N 0.000000 0.000000 0.046875<br>
> N 0.666668 0.333334 0.171875<br>
> N 0.333334 0.666668 0.234375<br>
> N 0.333334 0.666668 0.109375<br>
> Ga 0.000000 0.000000 0.250000<br>
> Ga 0.666668 0.333334 0.375000<br>
> Ga 0.333334 0.666668 0.437500<br>
> Ga 0.333334 0.666668 0.312500<br>
> N 0.000000 0.000000 0.296875<br>
> N 0.666668 0.333334 0.421875<br>
> N 0.333334 0.666668 0.484375<br>
> N 0.333334 0.666668 0.359375<br>
> Zn 0.000000 0.000000 0.500000<br>
> Zn 0.666668 0.333334 0.625000<br>
> Zn 0.333334 0.666668 0.687500<br>
> Zn 0.333334 0.666668 0.562500<br>
> O 0.000000 0.000000 0.546875<br>
> O 0.666668 0.333334 0.671875<br>
> O 0.333334 0.666668 0.734375<br>
> O 0.333334 0.666668 0.609375<br>
> Zn 0.000000 0.000000 0.750000<br>
> Zn 0.666668 0.333334 0.875000<br>
> Zn 0.333334 0.666668 0.937500<br>
> Zn 0.333334 0.666668 0.812500<br>
> O 0.000000 0.000000 0.796875<br>
> O 0.666668 0.333334 0.921875<br>
> O 0.333334 0.666668 0.984375<br>
> O 0.333334 0.666668 0.859375<br>
> <br>
> <br>
> BENYAHIA NEZHA<br>
> PhD Student in Materials Science<br>
> LPMF-USTO<br>
> Algeria<br>
> <br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>