No I am using the latest version of quantum espresso. qe 6.5. On Sunday, March 15, 2020, Vahid Askarpour <[email protected]> wrote:
> May be you are using an older version of QE in which cell_dofree=‘ibrav’ > was not implemented? > > Cheers, > Vahid > > Vahid Askarpour > Department of physics and atmospheric science > Dalhousie University > Halifax, NS > Canada > > On Mar 15, 2020, at 6:06 AM, Fariba Islam <[email protected]> wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > Hello, > I am following a tutorial and the following code was given there- > &control > calculation = 'vc-relax' > prefix = 'Si_exc2' > outdir = './tmp/' > pseudo_dir = '../pseudo/' > 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=1e-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 > > I get the following error in CRASH- > <image.png> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > >
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
