<div dir="ltr">Hi<div>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.<br>also suggest how to get atomic position for it. My single unit cell input file is as <br> <br>&CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = '/OUT PUT DIR' ,<br>                  pseudo_dir = '/TEMP' ,<br>                      prefix = 'ppppp' ,<br>                     <br> /<br> &SYSTEM<br>                       ibrav = 2,<br>                   celldm(1) = 9.07124,<br>                         nat = 2,<br>                        ntyp = 2,<br>                     ecutwfc = 60.0 ,<br>                     ecutrho = 500.0 ,<br>                 space_group = 225 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-8 ,<br>                 mixing_mode = 'plain' ,<br>                 <br> /<br>ATOMIC_SPECIES<br>   Cd  112.41100  Cd.pbe-dn-rrkjus_psl.0.3.1.UPF <br>    O   16.00000  O_pbe_v1.2.uspp.F.UPF <br>ATOMIC_POSITIONS crystal_sg <br>   Cd      0.000000000    0.000000000    0.000000000    <br>    O      0.500000000    0.500000000    0.500000000    <br>K_POINTS automatic <br>  12 12 12   0 0 0 <br><br><br></div>
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