[QE-users] Error - unknown cell_dofree ibrav

[Vahid Askarpour]

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Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

On Apr 28, 2022, at 6:50 AM, remya ud <remyaud90 at gmail.com<mailto:remyaud90 at gmail.com>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear all,
Finally, the 'unknown cell_dofree 'ibrav ' error that occurred during VC relaxation calculation is solved. Initially, I installed pw.x of the old version. Recently, Q.E.7.0 is installed. But the program was running on the previous version.
Sorry for the inconvenience.
thank you

On Thu, Apr 28, 2022 at 10:46 AM remya ud <remyaud90 at gmail.com<mailto:remyaud90 at gmail.com>> wrote:
Dear all,
I am trying to do the vc_relax calculation of Si. But it cracked with an error
task #         0
     from  init_dofree: error #         1
      unknown cell_dofree ibrav

I am using the 7.0 version of the Quantum espresso. And also checked in Modules/cell_base.f90 as suggested by the mailing list. When I tried with 'all', 'shape', and 'volume', they didn't show similar errors. Kindly correct me where I went wrong in the calculation since 'ibrav' is working for others.

Input file is
&CONTROL
    calculation ='vc-relax'
    prefix = 'si'
    outdir = './ outdir'
    pseudo_dir = '.'
    etot_conv_thr = 1e-5
    forc_conv_thr = 1e-4
 /

 &SYSTEM
    ibrav = 2
    celldm(1) = 14
    nat = 2
    ntyp = 1
    ecutwfc = 30
 /

 &ELECTRONS
   conv_thr=1.e-7
 /
&ions
/
&cell
   cell_dofree='ibrav'
/
ATOMIC_SPECIES
 Si  28.0855  Si.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS alat
 Si 0.00 0.00 0.00 0 0 0
 Si 0.25 0.25 0.25 0 0 0

K_POINTS automatic
  4 4 4 0 0 0


The  subroutine start with
SUBROUTINE init_dofree ( cell_dofree )
     !! Set constraints on cell dynamics/optimization

     CHARACTER(LEN=*), INTENT(IN) :: cell_dofree
     CHARACTER(LEN=80) :: cell_dofree_

     IF(cell_dofree(1:5) == 'ibrav') THEN
       iforceh = 1
       enforce_ibrav = .true.
       IF(cell_dofree(6:6)=="+")THEN
         cell_dofree_ = cell_dofree(7:)
       ELSE
         cell_dofree_="default"
       ENDIF
     ELSE
       cell_dofree_ = cell_dofree
     ENDIF

     SELECT CASE ( TRIM( cell_dofree_ ) )

            CASE ( 'all', 'default', '' )
              iforceh = 1
            !CASE ('ibrav')
              !iforceh = 1
              !enforce_ibrav = .true.
            CASE ( 'shape' )
              iforceh = 1
              fix_volume = .true.
Kindly suggest some solution to solve this.



--
Remya. U. D
Research Scholar
Intermetallics and Nonlinear Optical Lab
National Institute of Technology
Tiruchirappalli, Tamil Nadu
India




--
Remya. U. D
Research Scholar
Intermetallics and Nonlinear Optical Lab
National Institute of Technology
Tiruchirappalli, Tamil Nadu
India
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