Values of potentials on different K-points

Total energy, geometry optimization, DFT+U, spin....

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Joined: Thu Nov 17, 2011 12:28 pm

Values of potentials on different K-points

Post by Ask » Thu May 10, 2012 11:43 am

Dear all,

is there any possibility to extract the values of various potentials on different reciprocal lattice vectors, i.e. for different plane waves? I need them to construct a semiempirical pseudopotential.

Thanks in advance.

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