Hi, Vaida: First, I am not familar with the LDA+U method and the use in SIESTA. But I think if you are right, you still can achieve what you want to do. Maybe the following hint is useful.
%block Chemical_Species_Label 1 26 Fe 2 26 Fe_1 3 26 Fe_2 4 26 Fe_3 5 26 Fe_4 6 26 Fe_5 7 26 Fe_6 8 26 Fe_7 9 26 Fe_8 10 38 Sr 11 8 O 12 17 Cl %endblock Chemical_Species_Label %block LDAU.proj Fe_1 1 # number of shells of projectors n=3 2 # n, l 4.00 0.0000 # U(eV), J(eV) 0.000 0.0000 # rc, \omega Fe_2 1 # number of shells of projectors n=3 2 # n, l 4.00 0.0000 # U(eV), J(eV) 0.000 0.0000 # rc, \omega Fe_3 1 # number of shells of projectors n=3 2 # n, l 4.00 0.0000 # U(eV), J(eV) 0.000 0.0000 # rc, \omega ....... Fe_8 1 # number of shells of projectors n=3 2 # n, l 4.00 0.0000 # U(eV), J(eV) 0.000 0.0000 # rc, \omega %endblock LDAU.proj Cheers. Guangping 2014-06-05 发件人：Vaida Arcisauskaite <[email protected]> 发送时间：2014-06-05 19:27 主题：[SIESTA-L] Using Hubbard U in Siesta for multiple atoms 收件人："[email protected]"<[email protected]> 抄送： Dear Siesta Developers/Users, We would like to use Hubbard U = 4.0 in Siesta for multiple Fe atoms (eight of them). Could you please let us know how to modify the input file accordingly? %block LDAU.proj Fe 1 # number of shells of projectors n=3 2 # n, l 4.00 0.0000 # U(eV), J(eV) 0.000 0.0000 # rc, \omega %endblock LDAU.proj I guess, that the current input asks for Hubbard U only for the first Fe? %block Chemical_Species_Label 1 26 Fe 2 38 Sr 3 8 O 4 17 Cl %endblock Chemical_Species_Label # Lattice, coordinates, k-sampling AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.500054 0.000053 0.060601 1 0.000027 0.500028 0.060575 1 0.000024 0.000024 0.422019 1 0.500093 0.500093 0.422089 1 0.000030 0.000031 0.567824 1 0.500100 0.500101 0.567894 1 0.000070 0.500069 0.913675 1 0.500095 0.000095 0.913702 1 .... Many thanks for your help Vaida
