[Pw_forum] Au relaxation error

[Stefano de Gironcoli]

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
>