Dear users,<br><br>Thanks professor <br>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.<br><br>  calculation = "relax",<br>  pseudo_dir  = "/pwscf/pseudo",<br>  outdir      = "/pwscf/pwscftemp",<br>/<br>&SYSTEM<br>  ibrav       = 2, <br>  celldm(1)   = 7.6533D0,<br>  nat         = 36,<br>  ntyp        = 1,<br>  ecutwfc     = 30.D0,<br>  occupations = "smearing",<br>  smearing    = "gaussian",<br>  degauss     = 0.005D0,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.D-6,<br>  mixing_beta = 0.3D0,<br>/<br>&IONS<br>  pot_extrapolation = "second_order",<br>  wfc_extrapolation = "second_order",<br>/<br>ATOMIC_SPECIES<br>Au  196.96655  Au.pz-d-van.UPF<br>ATOMIC_POSITIONS angstrom<br>Au         0.00000        0.00000       -0.00000<br>Au         0.00000        2.03915        2.03915<br>Au         2.03915        0.00000        2.03915<br>Au         2.03915        2.03915        0.00000<br>Au         4.07830        0.00000       -0.00000<br>Au         4.07830        2.03915        2.03915<br>Au         0.00000        4.07830       -0.00000<br>Au         2.03915        4.07830        2.03915<br>Au         0.00000        0.00000        4.07830<br>Au         0.00000        2.03915        6.11745<br>Au         2.03915        0.00000        6.11745<br>Au         2.03915        2.03915        4.07830<br>Au         0.00000        4.07830        4.07830<br>Au         2.03915        4.07830        6.11745<br>Au         4.07830        0.00000        4.07830<br>Au         4.07830        2.03915        6.11745<br>Au         4.07830        4.07830       -0.00000<br>Au         4.07830        4.07830        4.07830<br>Au         0.00000        0.00000        8.15660<br>Au         0.00000        2.03915       10.19575<br>Au         2.03915        0.00000       10.19575<br>Au         2.03915        2.03915        8.15660<br>Au         0.00000        0.00000       12.23490<br>Au         0.00000        2.03915       14.27405<br>Au         2.03915        0.00000       14.27405<br>Au         2.03915        2.03915       12.23490<br>Au         0.00000        4.07830        8.15660<br>Au         2.03915        4.07830       10.19575<br>Au         0.00000        4.07830       12.23490<br>Au         2.03915        4.07830       14.27405<br>Au         4.07830        0.00000        8.15660<br>Au         4.07830        2.03915       10.19575<br>Au         4.07830        0.00000       12.23490<br>Au         4.07830        2.03915       14.27405<br>Au         4.07830        4.07830        8.15660<br>Au         4.07830        4.07830       12.23490<br>K_POINTS automatic<br>6 6 1 0 0 0<br><br><br>----------------------------------------------------------------------------  <br>   warning: symmetry operation #  2 not allowed.   fractional translation:<br>       0.0139992 -0.0139992  0.0000000  in crystal coordinates<br>     warning: symmetry operation #  7 not allowed.   fractional translation:<br>       0.0069996 -0.0069996 -0.0069996  in crystal coordinates<br>     warning: symmetry operation #  8 not allowed.   fractional translation:<br>       0.0069996 -0.0069996  0.0069996  in crystal coordinates<br>     warning: symmetry operation # 27 not allowed.   fractional translation:<br>       0.0069996 -0.0069996 -0.0069996  in crystal coordinates<br>     warning: symmetry operation # 28 not allowed.   fractional translation:<br>       0.0069996 -0.0069996  0.0069996  in crystal coordinates<br>     warning: symmetry operation # 29 not allowed.   fractional translation:<br>       0.0139992 -0.0139992  0.0000000  in crystal coordinates<br>.......<br><br>  Initial potential from superposition of free atoms<br><br>     starting charge  395.74037, renormalised to  396.00000<br>     Starting wfc are atomic<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from cdiaghg : error #       325<br>     info =/= 0<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>------------------------------------------------------------------------<br><br>