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]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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
