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

[David Foster]

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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