[QE-users] Error - unknown cell_dofree ibrav

[remya ud]

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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220428/10926d21/attachment.html>