[Pw_forum] Re [5] : PP-US of Au

[reza shidpoor]

Dear Gabriele and Dear  Paolo

Thank you for previous comments.

I used your hints and I run small cluster with only 3 atoms but the previous
problem has remained.

Input file

&control
    calculation='relax'
    title='Au3Cluster'
    restart_mode='from_scratch'
    outdir='./tmp'
    prefix='Au3'
    etot_conv_thr=1.0D-4
    pseudo_dir = './'
    wf_collect=.true.
 /
&system
    ibrav=  2, celldm(1) =  26,nat=  3, ntyp= 1,
    ecutwfc =72.0, ecutrho=560.0,
    occupations='smearing', smearing='fd', degauss=0.01
    nspin=1,
 /
&electrons
   electron_maxstep=100,
   diagonalization='cg',
   conv_thr=1.0D-6,
   mixing_beta=0.1,
 /
&ions
   ion_dynamics='bfgs'
/
&cell
/

ATOMIC_SPECIES
 Au  196.97  Au.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}

Au    0.000    0.000    0.000
Au    4.110    0.000    0.000
Au      0.000   4.110    0.000

K_POINTS {automatic}
2 2 2  1 1 1

....

and

The Error :

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pw.x               000000000052089C  addusdens_                 27
addusdens.f90
pw.x               00000000004DCB76  sum_band_                 153
sum_band.f90
pw.x               000000000044B7D7  electrons_                287
electrons.f90
pw.x               000000000040BA6E  MAIN__                     92
pwscf.f90
pw.x               000000000040B8DC  Unknown               Unknown  Unknown
libc.so.6          00002AE29DCF2ABD  Unknown               Unknown  Unknown
pw.x               000000000040B7D9  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
?



Best Regards,
Reza.Shidpour
SUT
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