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

[David Foster]

Dear Lorenzo

Thank you for your reply. I used 5.0.2 version of QE. I didn't change anything. 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
 
 
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