[QE-users] vc-relax crashes

[Vahid Askarpour]

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<mailto: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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