Dear Mohamed Majdoub, have you checked your structure with some visualization tool like xcrysden or similar ? remember that celldm(1) is given in bohr radii (7.6 a.u., about 4 Angstrom) while your atomic positions, given in angstrom, extend from 0 to 14 Angstrom.. it seems to me quite unlikely that your structure is what you think it is. hope it helps,
stefano de Gironcoli - SISSA and DEMOCRITOS Mohamed.Majdoub at mail.uh.edu wrote: > Dear users, > > Thanks professor > I am a new pwscf user. I have been trying to do a geometry relaxation > of a gold nanocluster (few wunit cells of Au). The objective is to put > this metal in contact with an MgO insulator and relax the 2 structures > to find out the optimal interface configuration. As a first trial, I > am relaxing only the Au alone. But I keep getting error message. The > Au has fcc unit cell with lattice constant 4.0783 angstrom = 7.70687 a.u. > > calculation = "relax", > pseudo_dir = "/pwscf/pseudo", > outdir = "/pwscf/pwscftemp", > / > &SYSTEM > ibrav = 2, > celldm(1) = 7.6533D0, > nat = 36, > ntyp = 1, > ecutwfc = 30.D0, > occupations = "smearing", > smearing = "gaussian", > degauss = 0.005D0, > / > &ELECTRONS > conv_thr = 1.D-6, > mixing_beta = 0.3D0, > / > &IONS > pot_extrapolation = "second_order", > wfc_extrapolation = "second_order", > / > ATOMIC_SPECIES > Au 196.96655 Au.pz-d-van.UPF > ATOMIC_POSITIONS angstrom > Au 0.00000 0.00000 -0.00000 > Au 0.00000 2.03915 2.03915 > Au 2.03915 0.00000 2.03915 > Au 2.03915 2.03915 0.00000 > Au 4.07830 0.00000 -0.00000 > Au 4.07830 2.03915 2.03915 > Au 0.00000 4.07830 -0.00000 > Au 2.03915 4.07830 2.03915 > Au 0.00000 0.00000 4.07830 > Au 0.00000 2.03915 6.11745 > Au 2.03915 0.00000 6.11745 > Au 2.03915 2.03915 4.07830 > Au 0.00000 4.07830 4.07830 > Au 2.03915 4.07830 6.11745 > Au 4.07830 0.00000 4.07830 > Au 4.07830 2.03915 6.11745 > Au 4.07830 4.07830 -0.00000 > Au 4.07830 4.07830 4.07830 > Au 0.00000 0.00000 8.15660 > Au 0.00000 2.03915 10.19575 > Au 2.03915 0.00000 10.19575 > Au 2.03915 2.03915 8.15660 > Au 0.00000 0.00000 12.23490 > Au 0.00000 2.03915 14.27405 > Au 2.03915 0.00000 14.27405 > Au 2.03915 2.03915 12.23490 > Au 0.00000 4.07830 8.15660 > Au 2.03915 4.07830 10.19575 > Au 0.00000 4.07830 12.23490 > Au 2.03915 4.07830 14.27405 > Au 4.07830 0.00000 8.15660 > Au 4.07830 2.03915 10.19575 > Au 4.07830 0.00000 12.23490 > Au 4.07830 2.03915 14.27405 > Au 4.07830 4.07830 8.15660 > Au 4.07830 4.07830 12.23490 > K_POINTS automatic > 6 6 1 0 0 0 > > > ---------------------------------------------------------------------------- > > warning: symmetry operation # 2 not allowed. fractional translation: > 0.0139992 -0.0139992 0.0000000 in crystal coordinates > warning: symmetry operation # 7 not allowed. fractional > translation: > 0.0069996 -0.0069996 -0.0069996 in crystal coordinates > warning: symmetry operation # 8 not allowed. fractional > translation: > 0.0069996 -0.0069996 0.0069996 in crystal coordinates > warning: symmetry operation # 27 not allowed. fractional > translation: > 0.0069996 -0.0069996 -0.0069996 in crystal coordinates > warning: symmetry operation # 28 not allowed. fractional > translation: > 0.0069996 -0.0069996 0.0069996 in crystal coordinates > warning: symmetry operation # 29 not allowed. fractional > translation: > 0.0139992 -0.0139992 0.0000000 in crystal coordinates > ....... > > Initial potential from superposition of free atoms > > starting charge 395.74037, renormalised to 396.00000 > Starting wfc are atomic > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 325 > info =/= 0 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
