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*
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