[Pw_forum] Anatase ibrav regarding

[Suresh A]

Dear All,
             I prepared input file for anatase, and choose ibrav=6. If I
choose ibrav=7 for my input xcrysden shows different structure.  Anaatase
has body centered  tetragonal lattice type but i choose ibrav=6. I want to
check whether my input is correct or not.I searched in google as well as in
forum to how to choose ibrav and basics  of crystal structure, lattice
type, primitive cell, etc., but i little bit confused with that.
My input file is
 &CONTROL
                       title = 'anatase' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/master/Desktop/bulkana/tmp/' ,
                  pseudo_dir = '/home/master/espresso-5.0.1/pseudo/' ,
                      prefix = 'anatase' ,
                     tstress=.true,
tprnfor=.true.
 /
 &SYSTEM
                       ibrav = 6,
                           A = 3.7845 ,
                           B = 3.7845 ,
                           C = 9.5143,
               cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 12,
                        ntyp = 2,
                     ecutwfc = 50 ,
                     ecutrho = 200 ,
            exxdiv_treatment = 'none' ,

 /
 &ELECTRONS
conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
 &IONS

 /
 &CELL

 /
ATOMIC_SPECIES
   Ti   47.86700  Ti.pz-mt_fhi.UPF
    O   15.99940  O.pz-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Ti       0.000000000   0.000000000   0.0000000
Ti       0.500000000   0.500000000   0.5000000
Ti       0.000000000   0.500000000   0.2500000
Ti       0.500000000   0.000000000   0.75
O        0.000000000   0.500000000   0.0419
O        0.000000000   0.000000000   0.2081
O        0.500000000   0.500000000   0.2919
O        0.000000000   0.500000000   0.4581
O        0.500000000  -0.000000000   0.5419
O        0.500000000   0.500000000   0.7081
O        0.000000000   0.000000000   0.7919
O        0.500000000   0.00000000   0.9581
K_POINTS automatic
 4 4 2   0 0 0

 Thanks in advance.

                  With Regards,
A.Suresh,
Project Fellow,
Madurai Kamaraj University,
Madurai.
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