[Pw_forum] LDA+U Ti

[Giuseppe Mattioli]

You must insert by hand the 'Ti' label in two files:

yourespresso/PW/tabd.f90
yourespresso/PW/set_hubbard_l.f90

and recompile the code

Giuseppe

On Tuesday 22 June 2010 12:42:14 Iris Theophilou wrote:
> Dear users,
> I would like to perform a scf calulation for TiO2 with LDA+U and I get
> the following error message:
> psd = Ti
>
>
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%% from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%
>
>      stopping ...
> I added to set_hubbard_l.f90 subroutine
> "CASE( 'Ti' )
> 	!
> 	hubbard_l = 2 "
>
> but nothing changed. Can anyone help me with this?
> Thank you in advance.
> Iris Theophilou
> PhD Student
> National Center for Scientific Research "Demokritos"
> Theoretical Physics of Multielectron and Magnetic Systems Group
> Athens,
> Greece
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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