[Pw_forum] LDA+U Ti

Iris Theophilou irida at ims.demokritos.gr
Tue Jun 22 12:41:10 CEST 2010

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

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