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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Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
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Web: www.quantumwise.com
Email: jess.wellendo...@quantumwise.com
Tel: +45 69901888
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