On Fri, Jun 19, 2020 at 5:00 PM Vahid Askarpour <[email protected]> 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 <[email protected]> > 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 > > > > _______________________________________________ > > 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 > > _______________________________________________ > 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 > -- 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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