On Mon, Mar 18, 2019 at 6:35 AM (대학원생) 한대호 (화학과) <[email protected]> wrote:
celldm(1) = 1.89 > the algorithm that estimates the number of neighbors for DFT-D implicitly assumes that the lattice constant is the lattice constant, not a bogus number like the above one. Try first of all to set a proper value for "celldm". Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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