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 >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
