[xcrysden] Anatase primitive cell: Regarding

[Suresh A]

Dear Friends,
                  I have prepared primitive cell input file for quantum
espresso.I have included those files below. The problem is XCRYSDEN shows
two different structure for a same file where one is in crystal coordinates
and other one in angstrom.

Inputfile number 1: This file shows correct strucutre in XCRYSDEN


 &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






















































*nputfile number 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.UPFATOMIC_POSITIONS
(crystal)Ti      0.0000000   0.0000000   0.0000000Ti      0.0000000
0.5000000   0.2500000O       0.0000000   0.0000000   0.2080000O
0.0000000   0.0000000  -0.208000O       0.0000000   0.5000000
0.4580000O       0.0000000   0.5000000  -0.042000K_POINTS automatic 4 4 2 1
1 1*

*Will you please pointout where the problem i?*











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