Professor Marzari,
Sorry my mistake, I have not pasted the CELL_PARAMETERS section. The error is
still there with the presence of CELL_PARAMETERS.
Thanks
&control
prefix='Graphyne',
calculation='vc-relax',
restart_mode='from_scratch',
tstress=.true.,
tprnfor=.true.,
verbosity='high',
pseudo_dir =
'/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',
outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GRAPHYNEDIR',
/
&system
ibrav= 0, nat=8, ntyp= 2, ecutwfc =32,
ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02
/
&electrons
conv_thr=1.D-7,
mixing_beta=0.3D0,
mixing_mode='local-TF',
diago_david_ndim=2,
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs',
/
CELL_PARAMETERS
(alat) {hexagonal}
0.500000000 0.866025404 0.000000000
0.500000000 -0.866025404 0.000000000
0.000000000 0.000000000 6.293266205 .............
> Date: Wed, 8 Aug 2012 16:27:42 +0200
> From: nicola.marzari at epfl.ch
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] reading_namelist error #19
>
> On 08/08/2012 16:18, Elie M wrote:
> > Hello all,
> >
> > &system
> > ibrav= 0, celldm(1)= 9.008277, nat=8, ntyp= 2, ecutwfc =32,
> > ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02
>
>
> your unit cell is not well defined - ibrav 0 requires cell_parameters
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486403
>
>
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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