Dear Uttam Paliwal,
Another approach would be to use simple geometry and to create the cell
by hand. This also helps to understand structures instead of using some
program - which I can only recommend to do once you need to create more
complex structures or have more complicated materials.
Regards
Thomas
On 07/25/17 09:24, Jess Wellendorff wrote:
This would be a very easy task if you used Virtual NanoLab for
manipulating atomistic structures and setting up your QE input files:
http://docs.quantumwise.com/tutorials/espresso.html
Regards,
Jess Wellendorff, PhD
On 07/25/2017 09:18 AM, Uttam Paliwal wrote:
Hi
How to construct and imply a 2x2x2 supercell for ibrav=2 i.e. cubic
fcc lattice of rock-salt NaCl type structure having space group 225.
also suggest how to get atomic position for it. My single unit cell
input file is as
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/OUT PUT DIR' ,
pseudo_dir = '/TEMP' ,
prefix = 'ppppp' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 9.07124,
nat = 2,
ntyp = 2,
ecutwfc = 60.0 ,
ecutrho = 500.0 ,
space_group = 225 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
/
ATOMIC_SPECIES
Cd 112.41100 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
O 16.00000 O_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal_sg
Cd 0.000000000 0.000000000 0.000000000
O 0.500000000 0.500000000 0.500000000
K_POINTS automatic
12 12 12 0 0 0
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Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web:www.quantumwise.com
Email:[email protected]
Tel: +45 69901888
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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