Congratulations for passing Paolo’s test of the functionality of the mailing list.
Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Apr 28, 2022, at 6:50 AM, remya ud <remyau...@gmail.com<mailto:remyau...@gmail.com>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. 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<mailto: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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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