[Pw_forum] Au relaxation error

[Mohamed.Majdoub at mail.uh.edu]

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 ...
------------------------------------------------------------------------


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