Il giorno 09/set/2010, alle ore 13.14, reza shidpoor ha scritto:
>
> Dear Gabriele and Dear Paolo
>
> Thank you for previous comments.
>
> I used your hints and I run small cluster with only 3 atoms
But your cell is still quite big, and the PW cutoffs are large for a US PP.
Unless you have some special need, I would suggest to use something like 32 and
320 Ry for the wavefunctions and the charge density, resp.
To localize the problem you could try to reduce ecutrho first, since from your
"debugging" output it seems that the problems comes from the charge density
augmentation.
> but the previous problem has remained.
>
> Input file
>
>
> calculation='relax'
> title='Au3Cluster'
> restart_mode='from_scratch'
> outdir='./tmp'
> prefix='Au3'
> etot_conv_thr=1.0D-4
> pseudo_dir = './'
> wf_collect=.true.
> /
>
> ibrav= 2, celldm(1) = 26,nat= 3, ntyp= 1,
> ecutwfc =72.0, ecutrho=560.0,
> occupations='smearing', smearing='fd', degauss=0.01
> nspin=1,
> /
>
>electron_maxstep=100,
>diagonalization='cg',
>conv_thr=1.0D-6,
>mixing_beta=0.1,
> /
>
>ion_dynamics='bfgs'
> /
>
> /
>
> ATOMIC_SPECIES
> Au 196.97 Au.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
>
> Au0.0000.0000.000
> Au4.1100.0000.000
> Au 0.000 4.1100.000
>
> K_POINTS {automatic}
> 2 2 2 1 1 1
>
>
>
> and
>
> The Error :
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PCRoutineLineSource
>
> pw.x 0052089C addusdens_ 27
> addusdens.f90
> pw.x 004DCB76 sum_band_ 153
> sum_band.f90
> pw.x 0044B7D7 electrons_287
> electrons.f90
> pw.x 0040BA6E MAIN__ 92 pwscf.f90
> pw.x 0040B8DC Unknown Unknown Unknown
> libc.so.6 2AE29DCF2ABD Unknown Unknown Unknown
> pw.x 0040B7D9 Unknown Unknown Unknown
>
>
> Question : Is it possible that the source of error is related to be
> semiconducting while I identified metal in input file with smearing keyword ?
Impossible, I would say... moreover, a 3 Au atoms cluster has an odd number of
valence electrons and then needs to be treated as a metallic system (unless you
want to fix the occupations).
HTH
GS
>
>
>
> Best Regards,
> Reza.Shidpour
> SUT
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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