[Pw_forum] LDA+U calculations in CP.x

[Giuseppe Mattioli]

Dear all
Does anybody know if the Hubbard_U(i) values that can be inserted in a CP 
input file have to be expressed in eV (as in PW) or in Ry? Neither the CP 
input manual, nor the cplib.f90 file, which contains the LDA+U routines used 
by CP, nor the CP output helped me to answer the question...

It seems that PW transforms the Hubbard_U(i) value provided by input (in eV) 

lda_plus_u=.true.,
Hubbard_U(1)=7.07,
Hubbard_U(2)=5.9,

in an internal Hubbard_U(i) value (in Ry) 

     LDA+U calculation, Hubbard_lmax = 2 
     atomic species  L   Hubbard U  Hubbard alpha  
        Co           2    0.519635    0.000000
        O            1    0.433642    0.000000

Does CP perform a similar conversion?

Thanks in advance

Giuseppe

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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