# [Pw_forum] Relaxation of Cu100 with PBE pseudopotential

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Fri Feb 11 19:14:15 CET 2005

```Hi,

I used the default value for convergence threshold: 1e-6. And, for this
threshold the wavefunction converged well.

Thank you.

Marisol.

-----Original Message-----
Behalf Of Eduardo J. Lamas
Sent: Friday, February 11, 2005 10:49 AM
To: pw_forum at pwscf.org
Subject: RE: [Pw_forum] Relaxation of Cu100 with PBE pseudopotential

Hi what about having a very well converged wavefunction, that is very
important for having accurate forces (and not that important for
energies). Regards,

Eduardo

-----Original Message-----
Behalf Of Alcantara Ortigoza, Marisol
Sent: Friday, February 11, 2005 10:51 AM
To: pw_forum at pwscf.org
Subject: RE: [Pw_forum] Relaxation of Cu100 with PBE pseudopotential

Hi,

Thank you very much for replying.

I did not change anything in the input file for each case, but the
lattice constant. So, in both cases the k-point sampling was 9X9X1. This
mesh gave us 15 special kpoints, while the temperature broadening was
0.05 ryd.

1) For a = 3.67 A

Fermi energy = 5.3079 ev

Highest band energy = 10.9354 ev

# bands above the Fermi energy : 17

2) For a = 3.6737 A

Fermi energy =   5.5509 ev

Highest band energy = 11.2380 ev

# bands above the Fermi energy : 17

Thank you very much.

Marisol Alcantara Ortigoza.

-----Original Message-----
Behalf Of Nicola Marzari
Sent: Thursday, February 10, 2005 7:03 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Relaxation of Cu100 with PBE pseudopotential

In these calculations it is essential to have an
accurate k-point sampling and some finite temperature broadening.

What were you using in both cases ? How many bands did you have above
the Fermi energy ?

nicola

Alcantara Ortigoza, Marisol wrote:

> Hi,
>
> I was trying to relax Cu100 using 9 p(2x2) layers + 9 vacuum by using
> PBE pseudopotential provided by pwscf.
>
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Prof Nicola Marzari   Department of Materials Science and Engineering
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tel 617.4522758  fax 617.2586534  marzari at mit.edu  http://nnn.mit.edu
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