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 ... ------------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080508/ad3bdf59/attachment.htm
