I changed the way to specifiy the cell, erasing the CELL_PARAMETERS block. ibrav = 14, celldm(1) = 56.7 , celldm(2) = 1.0 , celldm(3) = 1.0 , celldm(4) = 0.0 , celldm(5) = 0.0 , celldm(6) = 0.0 ,
It solved the problem. Thank you for your advice. Daeho Han ________________________________ 보낸 사람: Paolo Giannozzi <p.gianno...@gmail.com> 대신 users <users-boun...@lists.quantum-espresso.org> 보낸 날짜: 2019년 3월 18일 월요일 오후 5:56 받는 사람: Quantum Espresso users Forum 제목: Re: [QE-users] Too many r-vectors error while running cp.x On Mon, Mar 18, 2019 at 6:35 AM (대학원생) 한대호 (화학과) <dh...@unist.ac.kr<mailto:dh...@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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