[Pw_forum] Re [7] : US-PP of Au

[reza shidpoor]

Dear Gabriele

Thank you for your comments in pwscf forum.

I performed your suggestion that ecut is set to 32 Ry. The structure was
relaxed and  I repeated with ecut=20 , 22 Ry.
It seems that the structure did not relaxed with this point "
*
    .............
     ...........
     the Fermi energy is    -5.0636 ev

!    total energy              =    -262.94392529 Ry
     Harris-Foulkes estimate   =    -262.94392533 Ry
     estimated scf accuracy    <       0.00000006 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -323.90644330 Ry
     hartree contribution      =     178.85727642 Ry
     xc contribution           =    -104.02662243 Ry
     ewald contribution        =     -13.85257067 Ry
     smearing contrib. (-TS)   =      -0.01556530 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.998E-04 0.000E+00
     atom   1 type  1   force =     0.00000000    0.00223711    0.00000000
     atom   2 type  1   force =    -0.00165978   -0.00111856    0.00000000
     atom   3 type  1   force =     0.00165978   -0.00111856    0.00000000

     Total force =     0.003608     Total SCF correction =     0.000988
     SCF correction compared to forces is too large, reduce conv_thr

     The maximum number of steps has been reached.

     End of BFGS Geometry Optimization
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Au       0.000000000   0.248435531   0.000000000
Au      -2.339313337   1.325352234   0.000000000
Au       2.339313337   1.325352234   0.000000000
End final coordinates*

........................
........................

Questions :

1) The electron_maxstep is equaled 100. What is purpose of "number of
states" ?

2) Should I consider system to be semiconducting  If I want to simulate
4-atoms cluster?


Best Regards,
Reza.Shidpour
SUT
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