[Pw_forum] Au relaxation error
Stefano de Gironcoli
degironc at sissa.it
Fri May 9 12:31:01 CEST 2008
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 ...
> ------------------------------------------------------------------------
>
> ------------------------------------------------------------------------
>
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