On Mon, Mar 16, 2020 at 3:07 PM Fariba Islam <[email protected]> wrote:
> No I am using the latest version of quantum espresso. qe 6.5. > I tried v.6.5 with your input and it works Paolo > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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