[QE-users] Too many r-vectors error while running cp.x

[Paolo Giannozzi]

On Mon, Mar 18, 2019 at 6:35 AM (대학원생) 한대호 (화학과) <dhhan at unist.ac.kr> 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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