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

[Gabriele Sclauzero]

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
> 
> &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 ? 

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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