[Pw_forum] DFT+U: input for resp_mat.f90

[Matteo Cococcioni]

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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>
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
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Minneapolis, MN 55455
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