Dear PW-users,
I have question about calculating the response matrice in lda+u calculation. At
the tutorial with examples at page
http://media.quantum-espresso.org/santa_barbara_2009_07/index.php is used input
file to calculate the matrice. In this input file you need file containing the
atomic positions and the vectors of the unit cell plus number of unit cells in
each direction to construct the supercell. As I understand response matrice is
resiprocal matrix of matrix containing dn/dalfa derivatives. So, why does
author include atomic positions in his program?
In the case when there are more than two Fe atoms in FeO unit cell (let's say
8) is it correct to make perturbation only for one Fe atom? Or should I make
perturbation for 8 Fe atoms and calculate 8x8 matrix?
Thanks in advance,
Maxim Ivanov
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