&CONTROL calculation = 'scf' restart_mode = 'from_scratch' prefix = 'sc2c' outdir = './out/' pseudo_dir = '../pseudos' verbosity = 'high' tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 0 nat = 3 ntyp = 2 ecutwfc = 100 ecutrho = 800 input_dft = 'vdw-DF3-opt1' occupations = 'smearing' smearing = 'gaussian' degauss = 3.7d-3 tot_charge = 0.0 nr1 = 60 nr2 = 60 nr3 = 720 nr1s = 45 nr2s = 45 nr3s = 486 / &ELECTRONS conv_thr = 1.0d-12 mixing_beta = 0.4 / ATOMIC_SPECIES Sc 44.956 Sc.pbe-spn-kjpaw_psl.1.0.0.UPF C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS (angstrom) 3.358477221000 -0.000000000000 0.000000000000 -1.679238611000 2.908526592000 0.000000000000 0.000000000000 0.000000000000 40.000000000000 ATOMIC_POSITIONS (angstrom) C 0.000000000000 0.000000000000 17.688482212000 Sc -0.000000000501 1.939017728097 16.567204708000 Sc 1.679238610501 0.969508863903 18.892666444000 K_POINTS automatic 16 16 1 0 0 0