[Pw_forum] Copper pseudopotential

[elbuesta at icqmail.com]

 Just one thing, the "Cu.pbe-d-rrkjus.UPF" is an Ultrasoft pseudopotential, so I might check if higher "rhocut' values (up to 10*Ecut) do not change considerably your results, if you didn't yet.

 

All best.

Fabio Negreiros Ribeiro
Departamento de Fiica de Minas Gerais. Brazil


-----Original Message-----
From: Nay Lin <naylin.nll at gmail.com>
To: pw_forum at pwscf.org
Sent: Thu, Apr 8, 2010 1:06 pm
Subject: [Pw_forum] Copper pseudopotential

   Dear all
 ?
 I am testing Cu.pbe-d-rrkjus.UPF for equilibrium lattice constant.
 ?
 with the k grid of 30x30x30 0 0 0 (automatic), Ecut 30, rhocut 120, occupation='smearing', smearing='mp', degauss=0.02
 ?
 i am getting the lattice constant around 6.93 where experimental value is 6.82 bohr. 
 ?
 Is this accuracy enough for supercell copper surface calculations?
 ?
 Please help
 Thanks
 Lin
  
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