&CONTROL calculation = "scf" max_seconds = 8.64000e+04 pseudo_dir = "C:/Program Files/Quantum ESPRESSO 64-bit 5.3.0-mpich2/pseudo" outdir = "C:/Program Files/Quantum ESPRESSO 64-bit 5.3.0-mpich2/temp" / &SYSTEM a = 5.46873e+00 degauss = 1.00000e-02 ecutrho = 1.00000e+02 ecutwfc = 2.50000e+01 ibrav = 1 nat = 8 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 7.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 2 2 2 0 0 0 ATOMIC_SPECIES Si 28.08550 Si.pz-vbc.UPF ATOMIC_POSITIONS {angstrom} Si 0.000000 0.000000 0.000000 Si 4.101546 4.101546 1.367182 Si 0.000000 2.734364 2.734364 Si 4.101546 1.367182 4.101546 Si 2.734364 0.000000 2.734364 Si 1.367182 4.101546 4.101546 Si 2.734364 2.734364 0.000000 Si 1.367182 1.367182 1.367182