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fix G-matrix transpose
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rubel75 committed Jun 22, 2016
1 parent 824281b commit 8a671a1
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion Utils/ubs_dots.m
Expand Up @@ -43,6 +43,7 @@
L = [];
ENE = [];
WGHT = [];
G = G'; % transpose G matrix
for i=1 : 3
G(i,:)=G(i,:)*FOLDS(i); % rescale reciprocal lattice vectors
end % from supercell to primitive cell
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% transform vector V(:,3) in G(3,3) coord. system -> W(:,3) in Cartesian coordinates
% G vector elements are in columns!
W = zeros(size(V));
G = G'; % transform G
for i = 1:length(V)
W(i,:) = G(1,:)*V(i,1) + G(2,:)*V(i,2) + G(3,:)*V(i,3);
end;
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2 comments on commit 8a671a1

@young0628
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Would you like to tell me if FOLD2BLOCH package can deal the band stucture of supercells obtained with VASP?

@rubel75
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@rubel75 rubel75 commented on 8a671a1 Nov 7, 2016 via email

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