[Pw_forum] PP-US of Au

[reza shidpoor]

Dear QE Developers and Users

I use PWSCF for simulation of Au13 cluster. I complied software completely
and I run all of examples without error.

My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR =
QUADCORE 2.8 , OPERATION SYSTEM =
UBUNTU 9.10) but the software stops with segmentation fault error (code 174)
frequently.
I studied user-guide and writings in forum and I performed these actions :
1) all of libraries are compiled completely (ifort & mkl & ic).
2) I checked position of atoms with xcrysden and I did not found any
problem.
3) I used almost of US pseudopotentials for Au in site and all of them have
problem.
4) I tried to use diagonalization='cg' but this error remained.

Is it possible that all of PP-US related to Au are bad pseudopotential,
typically with a ghost, or a USPP giving non-positive charge
density, leading to a violation of positiveness of the S matrix appearing in
the USPP formalism ?  OR  Is PWSCF unable to simulate heavy atoms such as Au
or Pd because of lack of suitable USPP?

I really appreciate you for solving this problem.


My input file :

&control
    calculation='relax'
    title='Au13'
    restart_mode='from_scratch'
    outdir='./tmp'
    prefix='Au13'
    etot_conv_thr=1.0D-4
    pseudo_dir = './'
 /
 &system
    ibrav= 2, celldm(1) =  38,nat=  13, ntyp= 1,
    ecutwfc =52.0, ecutrho=520.0,
    occupations='smearing',smearing='mv',degauss=0.01,
    nspin=1,
 /
 &electrons
   electron_maxstep=100,
   diagonalization='cg',
   conv_thr=1.0D-6,
   mixing_beta=0.5,
 /
&ions
   ion_dynamics='bfgs'
/
&cell
/

ATOMIC_SPECIES
 Au  196.97  Au.pbe-nd-van.UPF
ATOMIC_POSITIONS {angstrom}
Au      4.844   4.844   4.844
Au      0.000   4.844   7.833
Au      4.844   7.833   0.000
Au      4.844   7.833   9.688
Au      9.688   4.844   1.855
Au      1.855   0.000   4.844
Au      1.855   9.688   4.844
Au      4.844   1.855   9.688
Au      7.833   9.688   4.844
Au      4.844   1.855   0.000
Au      9.688   4.844   7.833
Au      7.833   0.000   4.844
Au      0.000   4.844   1.855
K_POINTS {automatic}
2 2 2  1 1 1

Reza . Shidpour
SUT
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