[Pw_forum] Re [8] : US-PP of Au

[Huiqun Zhou]

reza,

Another possibility is that you have flawed memory chip(s).

I trid your original (actually, changed to scf calculation) 13 Au cluster 
on my machine without anyproblem.

huiqun zhou
@earth sciences, nanjing university, china

  ----- Original Message ----- 
  From: reza shidpoor 
  To: pw_forum at pwscf.org 
  Sent: Wednesday, September 15, 2010 5:43 PM
  Subject: [Pw_forum] Re [8] : US-PP of Au


  Dear Lorenzo

  Thank you to reply.
  It is always segmentation fault. My system is 3-atoms Au cluster.
  this cluster forms a chain of atoms but the calculations never finished
  because of segmentation fault. 

  Dear Gabriele

  the work was completely don with kinetic-energy cutoff=32.0000  Ry and  charge density cutoff  = 320.0000  Ry .


  Forces acting on atoms (Ry/au):

       atom   1 type  1   force =    -0.00009579   -0.00009579    0.00000000
       atom   2 type  1   force =     0.00013265   -0.00003686    0.00000000
       atom   3 type  1   force =    -0.00003686    0.00013265    0.00000000

       Total force =     0.000237     Total SCF correction =     0.000290
       SCF correction compared to forces is too large, reduce conv_thr

       bfgs converged in  24 scf cycles and  19 bfgs steps
       (criteria: energy < 0.10E-03, force < 0.10E-02)

       End of BFGS Geometry Optimization

       Final energy   =    -262.9046471560 Ry
  Begin final coordinates

  ATOMIC_POSITIONS (angstrom)
  Au       1.381049485   1.381049485   0.000000000
  Au       3.868137287  -1.139186772   0.000000000
  Au      -1.139186772   3.868137287   0.000000000
  End final coordinates


  Best wishes.
  Reza.Shidpour
  Institute for Nanoscienec and Nanotechnology,
  SUT



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