[Pw_forum] Cu PP for LDA+U

[Vo, Trinh (388C)]

Dear Mateo,

Thank you very much.

Trinh

From: Matteo Cococcioni <matteo at umn.edu<mailto:matteo at umn.edu>>
Reply-To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Date: Tue, 13 Sep 2011 14:41:56 -0700
To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Subject: Re: [Pw_forum] Cu PP for LDA+U



On Tue, Sep 13, 2011 at 1:46 PM, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov<mailto:Trinh.Vo at jpl.nasa.gov>> wrote:
Dear All,

I am doing a test calculation for YBa2Cu3O6 compound.  I go through all the Pps on PWSCF website.  I noticed a comment in a link "details" for the PP "Cu-pbe-d-rrkjus.UPF."  a comment,
"The original version of this pseudopotential file contained unnormalized

atomic orbitals, which could be a source of trouble for LDA+U calculations.On April 26, 2006 an updated version, containing normalized atomic orbitals,
was uploaded to the site."

Does it mean that any PP that have unnormalized atomic orbitals will give unreliable results in LDA+U calculation.

Dear Trinh,

no. actually the code now normalizes the atomic wfcs whose norm is not one at the beginning of the calculation. So
whether atomic wfcs are normalized or not should not matter at all.

I don't know much about PAW so I cannot help with the rest.

regards,

Matteo



I used the PP "Cu-pbe-n-van_gipaw.UPF" for one test calculation, and I got a message in the output

"WARNING: atomic wfc #  6 for atom type 3 has zero norm
     WARNING: atomic wfc #  6 for atom type 4 has zero norm
     WARNING: atomic wfc #  6 for atom type 5 has zero norm
     WARNING: atomic wfc #  2 for atom type 6 has zero norm
     WARNING: atomic wfc #  4 for atom type 6 has zero norm"

I guess the message may be the unnormalized atomic wfc.

However, using both Pps above, I still have metallic solution, while it should have been an insulator.  I guess the problem is not just unnormalized atomic wfc but other things (e.g occupation matrix,…), and I have to figure it out.

Thank you,

Trinh

Computation Group

JPL/CalTech



_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://www.democritos.it/mailman/listinfo/pw_forum




--
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110913/f2bb4ed8/attachment.html>