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

[Lorenzo Paulatto]

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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