[Pw_forum] XCRYSDEN Primitive cell: Reg

[Suresh A]

Dear All,
            Herewith I have included two primitive cell input file for
anatase strucutre. Between them XCRYSDEN shows correct structure for file
one where atomic positions are in angstrom unit and for another structure
it shows wrong strucutre where atomic positions are  in relative crystal
coordinate. Will you please point out where the problem is? And I am using
xcrysden-1.5.60-semishared linux version.

input file1:

 &CONTROL
                  title = 'TiO2' ,
            calculation = 'scf',
                 outdir ='$TMP_DIR/'
                 prefix = 'anatase',
             pseudo_dir = '$PSEUDO_DIR/',
 /

 &SYSTEM
                  ibrav = 7,
              celldm(1) = 7.1356,
              celldm(3) = 2.51218,
                    nat = 6 ,
                   ntyp = 2 ,
                ecutwfc = 30.0000000000 ,
                ecutrho = 300,


 /

 &ELECTRONS

               conv_thr = 1.0d-09,

 /
ATOMIC_SPECIES
 O  15.999  O.pw91-van_ak.UPF
 Ti 47.867  Ti.pw91-nsp-van.UPF
 ATOMIC_POSITIONS angstrom
 Ti       0.000000000   0.000000000   0.000000000
 Ti       0.000000000   1.888000000   2.371500000
 O        0.000000000   0.000000000  -1.983097630
 O        0.000000000   0.000000000   1.983097630
 O        0.000000000   1.888000000   0.387796645
 O        0.000000000   1.888000000   4.355203355
 K_POINTS   automatic
 4 4 4  0 0 0

INPUTFILE 2

 &CONTROL
                       title = 'anatase' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/suresh/GN2/',
                      outdir ='/home/suresh/Desktop/primitivecell/tmp/',
                      prefix = 'anatase' ,
                     tstress = .true. ,
                     tprnfor = .true. ,



 /
 &SYSTEM
                       ibrav = 7,
                   celldm(1) = 7.153,
                   celldm(3) = 2.513,
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 60 ,
            exxdiv_treatment = 'none' ,



 /
 &ELECTRONS


 /
 &IONS


 /
 &CELL



 /
ATOMIC_SPECIES
   Ti   47.86700  Ti.pz-mt_fhi.UPF
    O   15.99940  O.pz-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Ti      0.0000000   0.0000000   0.0000000
Ti      0.0000000   0.5000000   0.2500000
O       0.0000000   0.0000000   0.2080000
O       0.0000000   0.0000000  -0.208000
O       0.0000000   0.5000000   0.4580000
O       0.0000000   0.5000000  -0.042000
K_POINTS automatic
4 4 2 1 1 1


                  With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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