&CONTROL calculation = "relax", / &SYSTEM ibrav = 6, celldm(1) = 5.3033D0, celldm(3) = 8.D0, nat = 7, ntyp = 1, ecutwfc = 12.D0, occupations = "smearing", smearing = "methfessel-paxton", degauss = 0.05D0, / &ELECTRONS conv_thr=1.0e-8 mixing_beta = 0.3D0 / &IONS / ATOMIC_SPECIES Al 1.0 Al.pz-vbc.UPF ATOMIC_POSITIONS (alat) Al 0.5000000 0.5000000 -2.121320 Al 0.0000000 0.0000000 -1.414213 Al 0.5000000 0.5000000 -0.707107 Al 0.0000000 0.0000000 0.000000 Al 0.5000000 0.5000000 0.707107 Al 0.0000000 0.0000000 1.414213 Al 0.5000000 0.5000000 2.121320 K_POINTS 3 0.125 0.125 0.0 1.0 0.125 0.375 0.0 2.0 0.375 0.375 0.0 1.0