[Pw_forum] DFT+U: input for resp_mat.f90
Matteo Cococcioni
matteo at umn.edu
Thu Dec 3 16:22:52 CET 2009
dear Masoud,
let me just add a brief explanation of the input below.
>
>> Thanks in advance,
>> Masoud Aryanpour
>>
>> Department of Geosciences
>> Penn State University
>>
>>
>> =============== resp_mat.in <http://resp_mat.in>
>> &input_mat
>> ntyp = 2 # of atomic types of which you are computing U
>> na(1) = 8 # of atoms of type 1 etc
>> na(2) = 8
>> nalfa = 5
>> magn = .true. # use this only if two atoms sit in crystallographically equivalent positions but have different magnetization: example the two kinds of Ni in NiO. in this case, in the pos_nio_r16 file you should specify (sign of) the magnetization after the crystalline coordinates of each atom: 1, -1 or 0
>>
>> filepos = 'pos_nio_r16' # this file should contain the three unit cell vectors atomic crystal coordinates in the same order as decleared above (first type first, etc)
>> back = 'no' # the response matrices are not constrained to have vanishing row or column sums
>> filednda = 'file.nio.r16' # contains a list of file names containing n vs alpha for various atoms. of course the order of atoms must be compatible with the order of species as well
>> n1 = 5 # size of the extrapolatin supercell
>> n2 = 5
>> n3 = 5
>> &end
>>
please read PRB 71, 35105
regards,
Matteo
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056 Fax +1 612 626 7246
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