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

[reza shidpoor]

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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