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

[(대학원생) 한대호 (화학과)]

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.giannozzi at gmail.com> 대신 users <users-bounces at 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) <dhhan at unist.ac.kr<mailto: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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