[Pw_forum] Cu PP for LDA+U

[Matteo Cococcioni]

On Tue, Sep 13, 2011 at 1:46 PM, Vo, Trinh (388C) <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
>
>
>
>
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>


-- 
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
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