Dear all, I am trying to do the vc_relax calculation of Si. But it cracked with 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. 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. 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 -- *Remya. U. D* *Research Scholar* *Intermetallics and Nonlinear Optical Lab* *National Institute of Technology* *Tiruchirappalli, Tamil Nadu* *India*
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