[QE-users] Error - unknown cell_dofree ibrav

[remya ud]

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> 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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