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 : [email protected] <mailto:[email protected]> > Le 19 juin 2020 à 15:52, BENYAHIA NEZHA <[email protected]> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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