[QE-users] unknown cell_dofree ibrav error while vc-relax

[Yeon, Jejoon]

Thank you for helping me! My current version is QE 6.3, so I asked to my cluster admin to install newest version.


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Friday, May 31, 2019 3:51:44 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] unknown cell_dofree ibrav error while vc-relax

On Fri, May 31, 2019 at 9:28 PM Yeon, Jejoon <jyeon at udel.edu<mailto:jyeon at udel.edu>> wrote:

     from  init_dofree  : error #         1
      unknown cell_dofree ibrav

go into Modules/cell_base.f90, search for subroutine init_dofree. At the very beginning:

     SELECT CASE ( TRIM( cell_dofree ) )
            CASE ( 'all', 'default' )
              iforceh = 1
            CASE ( 'ibrav')
              iforceh = 1
              enforce_ibrav = .true.

If you do not see those lines, you are running an old version.

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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