[QE-users] vc-relax crashes

[Fariba Islam]

No I am using the latest version of quantum espresso. qe 6.5.

On Sunday, March 15, 2020, Vahid Askarpour <vh261281 at dal.ca> 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 <ezqhaz at gmail.com> 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>
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