Hi, Vaida >>It is odd that the program didn't complain about LDAU.proj inputs.
This is understandable. Because the feature of the FDF file. You can write anything you want into your input file. But you must write the options siesta uses if there is no default for it. All the lines irrelevant will be ignored. Cheers Guangping 2014-06-08 发件人：Vaida Arcisauskaite <[email protected]> 发送时间：2014-06-08 21:58 主题：RE: [SIESTA-L] Using Hubbard U in Siesta for multiple atoms 收件人："[email protected]"<[email protected]> 抄送： Hi Guanping Many thanks for your reply regarding using Hubbard U in Siesta for multiple atoms. We actually realised that so far we have been using the version of Siesta (Siesta 3.2) which doesn't have Hubbard U implemented. It is odd that the program didn't complain about LDAU.proj inputs. We have just started using siesta-ldau-308 which has Hubbard U. At the moment we are experiencing some problems with basis sets/PPs. Once we overcome these problems, we will test your suggestion and let you know the outcome. Many thanks again. Best regards, Vaida From: [email protected] [[email protected]] on behalf of zgp121 [[email protected]] Sent: Thursday, June 05, 2014 8:30 PM To: siesta-l Subject: Re: [SIESTA-L] Using Hubbard U in Siesta for multiple atoms 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
