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

[Paolo Giannozzi]

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