Dear Reza,
Le 13-set-2010 ? 20:49, reza shidpoor a ?crit :
>
> 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
So you can confirm that with this cutoff it works, do you?
> and I repeated with ecut=20 , 22 Ry.
Why do you want to do so?
If the cutoff id too low the forces are not described correctly and the
ralaxation algorithm might fail to converge.
> 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< 0.0006 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 = 0.0.002237110.
> atom 2 type 1 force =-0.00165978 -0.001118560.
> atom 3 type 1 force = 0.00165978 -0.001118560.
>
> Total force = 0.003608 Total SCF correction = 0.000988
> SCF correction compared to forces is too large, reduce conv_thr
Besides increasing the cutoff, you might need to decrease this threshold on
order for the forces to be perfectly consistent with the total energy.
>
> The maximum number of steps has been reached.
>
> End of BFGS Geometry Optimization
> Begin final coordinates
>
> ATOMIC_POSITIONS (angstrom)
> Au 0.0 0.248435531 0.0
> Au -2.339313337 1.325352234 0.0
> Au 2.339313337 1.325352234 0.0
> End final coordinates
>
>
>
>
> Questions :
>
> 1) The electron_maxstep is equaled 100. What is purpose of "number of states"
> ?
???
You are confusing number of states with number of electrpnic steps and perhaps
also with ionic steps. Please spend some time reading the manual and some
examples or tutorials.
>
> 2) Should I consider system to be semiconducting If I want to simulate
> 4-atoms cluster?
If you are not sure, you can treat your system as metallic with a small
smearing and then, if it turns out to have a gap, reduce/remove the smearing.
GS
>
>
> Best Regards,
> Reza.Shidpour
> SUT
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