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
v. Salaria Km 29,300 - C.P. 10
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E-mail: <giuseppe.mattioli at ism.cnr.it>
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