[Pw_forum] Anatase primitive cell:Reg

[Suresh A]

Dear All,
           I tried to get band strucuture for anatase primitive cell, but
the band structure was wrong when compared to previous work. I got the
following file using cif2cell program.
 &CONTROL
                  title = 'TiO2' ,
            calculation = 'scf',
                 outdir ='/home/suresh/Desktop/prim/tmp/',
                 prefix = 'anatase',
             pseudo_dir = '/home/suresh/Desktop/prim/',
                   tstress = .true. ,
                     tprnfor = .true. ,

 /

 &SYSTEM
                  ibrav = 0,
                      A =    3.78450
                    nat = 6 ,
                   ntyp = 2 ,
                ecutwfc = 80 ,
ecutrho = 500



 /

 &ELECTRONS



 /
CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000
  0.000000000000000   1.000000000000000   0.000000000000000
  0.500000000000000   0.500000000000000   1.257008851895891
ATOMIC_SPECIES
 Ti   47.86700  Ti.pz-mt_fhi.UPF
   O   15.99940  O.pz-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
Ti   0.000000000000000   0.000000000000000   0.000000000000000
Ti   0.750000000000000   0.250000000000000   0.500000000000000
 O   0.792000000000000   0.792000000000000   0.416000000000000
 O   0.542000000000000   0.042000000000000   0.916000000000000
 O   0.958000000000000   0.458000000000000   0.084000000000000
 O   0.208000000000000   0.208000000000000   0.584000000000000
K_POINTS automatic
4 4 2 0 0 0
is this file is correct? And can someone post here anatase primitive cell
input file with ibrav=7.

 Thanks in advance
                  With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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