[Pw_forum] Supercell for fcc lattice (ibrav=2)

[Jess Wellendorff]

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
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web:   www.quantumwise.com
Email: jess.wellendorff at quantumwise.com
Tel:   +45 69901888
--

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170725/8b16817d/attachment.html>