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

[Thomas Brumme]

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:jess.wellendorff at quantumwise.com
> 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: thomas.brumme at uni-leipzig.de

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