[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

[Carlo Nervi]

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-----
>   >
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>
>   --
>   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/