[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"
David Foster
davidfoster751 at yahoo.com
Thu Jan 9 08:36:05 CET 2014
Thank you very much, Carlo.
I delete the line
The problem solved.
Thank you very much.
Regards
David Foster
Ph.D. Student of Chemistry
--------------------------------------------
On Wed, 1/8/14, Carlo Nervi <carlo.nervi at unito.it> wrote:
Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2qe.sh"
To: pw_forum at pwscf.org
Date: Wednesday, January 8, 2014, 3:44 AM
Hi David,
it seems that in the line containing
_Symmetry_equiv_pos_as_xyz it does
not recognize the three necessary parameters.
Have a look of the original .cif file and if there is only
spaces after
_Symmetry_equiv_pos_as_xyz just delete the line.
In any cases, Lorenzo succeed in using the conversion, so
maybe it is
again a problem related with your version og awk.
Preferabily please use
gawk (gnu awk).
Regards,
Carlo
Il 08/01/2014 8.56, David Foster ha scritto:
> Dear Paolo
>
> Thank you for reply. I upgrade the file to 5th
version.
>
> I installed gawk 4. Now, I recieve this error:
>
>
> Error in _Symmetry_equiv_pos_as_xyz. Number of fields
!=3: [1]= [2]= [3]=
> D:
>
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Tue, 1/7/14, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:
>
> Subject: Re: [Pw_forum] Error in
converting CIF to QE by "cif2qe.sh"
> To: pw_forum at pwscf.org
> Date: Tuesday, January 7, 2014, 2:11
PM
>
> This is the header of the last
> version. Note the fourth line:
> ---
> # Version 0.5 Date:
02-Oct-2013
> # Version 0.4 Date: 12 Jun
2013
> # Version 0.3 Date: 15 Nov
2012
> # tested with GNU awk v.4 - may not
work with earlier
> versions
> ---
>
> P.
> On Tue, 2014-01-07 at 07:08 -0800,
David Foster wrote:
>
> > I will download new version and
try.
> >
> > I work on Debian 7.0 which "mwak"
has been installed on
> it. Do I need to install "gawk" on
it.
> >
> >
> > Regards
> >
> > David Foster
> >
> > Ph.D. Student of Chemistry
> >
> >
--------------------------------------------
> > On Tue, 1/7/14, Lorenzo Paulatto
<lorenzo.paulatto at impmc.upmc.fr>
> wrote:
> >
> > Subject: Re: [Pw_forum]
Error in converting CIF
> to QE by "cif2qe.sh"
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Tuesday, January 7,
2014, 5:45 AM
> >
> > On 01/07/2014 01:18 PM,
David Foster
> > wrote:> Dear Users,
> > > I used cif2qe.sh shell
in PW/tools directory
> to convert
> > rutile.cif to
> >
> > It works for me, I get the
following output.
> >
> > How do you run the code,
and which version of
> bash and awk
> > do you have? Did you change
anything in the
> script?
> >
> >
> > best regards
> >
> > &CONTROL
> >
>
> >
title = 'rutile'
> >
>
> >
calculation = 'relax'
> >
>
> > restart_mode =
'from_scratch'
> >
>
> > outdir
= './1'
> >
>
> > pseudo_dir =
'../PP/atompaw'
> >
>
> > prefix
= 'caz'
> >
>
> >
disk_io = 'none'
> >
>
> > verbosity
= 'default'
> >
> >
etot_conv_thr = 0.00001
> >
> >
forc_conv_thr = 0.0001
> >
>
> >
nstep = 680
> >
>
> >
tstress = .true.
> >
>
> >
tprnfor = .true.
> > /
> > &SYSTEM
> >
>
> >
ibrav = 0
> >
>
> >
nat = 4
> >
>
> >
ntyp = 1
> >
>
> >
ecutwfc = 60
> >
>
> >
ecutrho = 600
> > !
>
> > london
= .true.
> > /
> > &ELECTRONS
> >
> electron_maxstep =
> > 200
> >
>
> > conv_thr =
1.0D-7
> >
>
> > diago_thr_init = 1e-4
> >
>
> >
startingpot = 'atomic'
> >
>
> >
startingwfc = 'atomic'
> >
>
> >
mixing_mode = 'plain'
> >
>
> >
mixing_beta = 0.5
> >
>
> >
mixing_ndim = 8
> >
> >
diagonalization = 'david'
> > /
> > &IONS
> >
>
> > ion_dynamics = 'bfgs'
> > /
> >
> >
> > ATOMIC_SPECIES
> >
> 0.0000000000
> > .pbe-van_ak.UPF
> >
> > ATOMIC_POSITIONS crystal
> >
0.000000000000000
>
> >
0.000000000000000
> >
0.000000000000000
> >
0.305300000000000
>
> >
0.305300000000000
> >
0.000000000000000
> >
0.500000000000000
>
> >
0.500000000000000
> >
0.500000000000000
> >
0.805300000000000
>
> >
0.194700000000000
> >
0.500000000000000
> >
> > K_POINTS automatic
> > 5 5
8 0 0 0
> >
> >
> > CELL_PARAMETERS
> >
8.680891628420765
> >
0.000000000000000
> >
0.000000000000000
> >
0.000000000000001
> >
8.680891628420765
> >
0.000000000000000
> >
0.000000000000000
> >
0.000000000000000
> >
5.590036668211679
> >
> >
> >
> >
> > -- Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS &
Université Paris 6
> > +33 (0)1 44 275 084 /
skype: paulatz
> > http://www-int.impmc.upmc.fr/~paulatto/
> > 23-24/4é16 Boîte courrier
115, 4 place Jussieu
> 75252 Paris
> > Cédex 05
> >
> >
> > -----Inline Attachment
Follows-----
> >
> >
_______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
_______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept.
> Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208,
33100 Udine, Italy
> Phone +39-0432-558216, fax
+39-0432-558222
>
> _______________________________________________
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--
------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it
Tel:+39 0116707507/8
Fax: +39 0116707855 -
Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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