<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">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’.</div><div class=""><br class=""></div><div class="">Best, </div><div class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 19 juin 2020 à 15:52, BENYAHIA NEZHA <<a href="mailto:BENYAHIA-NEZHA@hotmail.fr" class="">BENYAHIA-NEZHA@hotmail.fr</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear QE users,<br class=""><br class="">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 class=""><br class="">I would be very grateful if somebody helps or give suggestions.<br class=""><br class=""><br class="">&CONTROL<br class=""> calculation = "relax"<br class=""> etot_conv_thr = 1.00000e-04<br class=""> forc_conv_thr = 1.00000e-05<br class=""> outdir = "./tmp/"<br class=""> prefix = "GaN-ZnO4h"<br class=""> pseudo_dir = "../pseudo"<br class=""> restart_mode = "from_scratch"<br class=""> tprnfor = .TRUE.<br class=""> tstress = .TRUE.<br class="">/<br class=""><br class="">&SYSTEM<br class=""> a = 3.60 <br class=""> c = 40<br class=""> ecutrho = 7.20000e+02<br class=""> ecutwfc = 1.00000e+01<br class=""> ibrav = 4<br class=""> nat = 32<br class=""> ntyp = 4<br class=""> occupations = "smearing"<br class=""> smearing = "gaussian"<br class=""> degauss =0.02,<br class="">/<br class=""><br class="">&ELECTRONS<br class=""> conv_thr = 1.00000e-07<br class=""> diagonalization = "david"<br class=""> mixing_beta = 3.00000e-01<br class="">/<br class=""><br class="">&IONS<br class=""> ion_dynamics = "bfgs"<br class="">/<br class=""><br class="">&CELL<br class="">/<br class=""><br class="">K_POINTS {automatic}<br class="">4 4 1 0 0 0<br class=""><br class="">ATOMIC_SPECIES<br class="">Ga 69.72300 Ga.pz.UPF<br class="">N 14.00680 N.pz.UPF<br class="">Zn 65.39000 Zn.pz.UPF<br class="">O 15.99940 O.pz.UPF<br class=""><br class="">ATOMIC_POSITIONS {crystal}<br class="">Ga 0.000000 0.000000 0.000000<br class="">Ga 0.666668 0.333334 0.125000<br class="">Ga 0.333334 0.666668 0.187500<br class="">Ga 0.333334 0.666668 0.062500<br class="">N 0.000000 0.000000 0.046875<br class="">N 0.666668 0.333334 0.171875<br class="">N 0.333334 0.666668 0.234375<br class="">N 0.333334 0.666668 0.109375<br class="">Ga 0.000000 0.000000 0.250000<br class="">Ga 0.666668 0.333334 0.375000<br class="">Ga 0.333334 0.666668 0.437500<br class="">Ga 0.333334 0.666668 0.312500<br class="">N 0.000000 0.000000 0.296875<br class="">N 0.666668 0.333334 0.421875<br class="">N 0.333334 0.666668 0.484375<br class="">N 0.333334 0.666668 0.359375<br class="">Zn 0.000000 0.000000 0.500000<br class="">Zn 0.666668 0.333334 0.625000<br class="">Zn 0.333334 0.666668 0.687500<br class="">Zn 0.333334 0.666668 0.562500<br class="">O 0.000000 0.000000 0.546875<br class="">O 0.666668 0.333334 0.671875<br class="">O 0.333334 0.666668 0.734375<br class="">O 0.333334 0.666668 0.609375<br class="">Zn 0.000000 0.000000 0.750000<br class="">Zn 0.666668 0.333334 0.875000<br class="">Zn 0.333334 0.666668 0.937500<br class="">Zn 0.333334 0.666668 0.812500<br class="">O 0.000000 0.000000 0.796875<br class="">O 0.666668 0.333334 0.921875<br class="">O 0.333334 0.666668 0.984375<br class="">O 0.333334 0.666668 0.859375<br class=""><br class=""><br class="">BENYAHIA NEZHA<br class="">PhD Student in Materials Science<br class="">LPMF-USTO <br class="">Algeria<br class=""><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></div></div></blockquote></div><br class=""></div></body></html>