1&CONTROL 2 calculation = 'scf', 3/ 4 5&SYSTEM 6 ibrav = 91, 7 celldm(1) = 6.944, 8 celldm(2) = 1.2, 9 celldm(3) = 1.6, 10 degauss = 0.03, 11 ecutrho = 240.0, 12 ecutwfc = 30.0, 13 nat = 2, 14 ntyp = 2, 15 occupations = 'smearing', 16 smearing = 'methfessel-paxton', 17/ 18 19&ELECTRONS 20 electron_maxstep = 0 21/ 22 23ATOMIC_SPECIES 24 Cu 1.0 Cu.pbe-kjpaw.UPF 25 O 1.0 O.pbe-kjpaw.UPF 26 27ATOMIC_POSITIONS crystal 28 Cu 0.00 0.00 0.00 29 O 0.25 0.25 0.25 30 31K_POINTS automatic 32 8 8 8 1 1 1 33 34 35 36