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>