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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