[Pw_forum] phq_readin and LDA+U

[Paul Grant]

Hi Eyvaz, 

Thanks for getting back so fast.  When I saw Matteo at the APS Meeting in New Orleans in March, he warned me there could be "issues" and in a couple of subseqent e-mails also...but I decided to try anyway!  In the meantime, I'll do a "rough fake" by calculating the total energy for a few values of lattice constant and U.  The three of us should get together because I think there's an intriguing problem underneath all this.

I'm at an MRS meeting in Chongqing right now and off to give a talk at the CAS/IP in Beijing next Monday.  The bandwidth here is pretty narrow...I wonder why ;)

Have a look at next week's Nature...I'll have an N&V on the ferrous oxypnictides.

-Paul


----- Original Message ----
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thursday, June 12, 2008 1:03:45 AM
Subject: Re: [Pw_forum] phq_readin and LDA+U

Hi Paul,

As far as I know LDA+U and phonon calculations are not
allowed yet, and as Matteo noticed before  there are
few  bugs they are fighting. 
Hopefully Matteo can tell us more precisely about the
status of LDA+U and phonons combination.

Bests,
Eyvaz.

--- "Paul M. Grant" <w2agz at pacbell.net> wrote:

> To All:
> 
> I just tried running ph.x on the scf output of some
> runs on
> antiferromagnetic transition metal oxides and got
> the following message:
> 
> From phq_readin error # 1
> The phonon code with LDA+U is not yet available
> 
> I infer from the use of the adverb "yet" that such
> code is in the works?  I
> see anticipatory flags exist phq_readin.f90.
> 
> I could really use such a feature and would be quite
> willing to help create
> and test it.
> 
> -Paul
> 
> Paul M. Grant, PhD
> Principal, W2AGZ Technologies
> Visiting Scholar, Applied Physics, Stanford
> University
> EPRI Science Fellow (Retired)
> IBM Research Staff Member Emeritus
> w2agz at pacbell.net
> http://www.w2agz.com
>  
>  
> 
> 
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


      
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