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 <remyau...@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*
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users