1&CONTROL 2 title = ' Silicon vbc', 3 calculation = 'cp', 4 restart_mode = 'from_scratch', 5 ndr = 50, 6 ndw = 50, 7 nstep = 200, 8 iprint = 100, 9 isave = 100, 10 tstress = .TRUE., 11 tprnfor = .TRUE., 12 dt = 12.0d0, 13 etot_conv_thr = 1.d-10, 14 prefix = 'si' 15 verbosity = 'medium' 16/ 17 18&SYSTEM 19 ibrav = 14, 20 celldm(1) = 10.6, 21 celldm(2) = 1.0, 22 celldm(3) = 1.0, 23 celldm(4) = 0.0, 24 celldm(5) = 0.0, 25 celldm(6) = 0.0, 26 nat = 8, 27 ntyp = 1, 28 nbnd = 16, 29 ecutwfc = 16.0, 30 ecfixed = 12.0, 31 qcutz = 12.0, 32 q2sigma = 4.0, 33 nr1b= 12, nr2b = 12, nr3b = 12, 34/ 35 36&ELECTRONS 37 emass = 800.d0, 38 emass_cutoff = 2.0d0, 39 orthogonalization = 'ortho', 40 electron_dynamics = 'damp', 41 electron_damping = 0.1, 42 electron_velocities = 'zero', 43 ortho_max = 30 44/ 45 46&IONS 47 ion_dynamics = 'none', 48 ion_radius(1) = 0.8d0, 49/ 50 51 52ATOMIC_SPECIES 53Si 28.08 Si.pz-vbc.UPF 54 55ATOMIC_POSITIONS (crystal) 56Si 0.00000 0.00000 0.00000 57Si 0.00000 0.50000 0.50000 58Si 0.50000 0.00000 0.50000 59Si 0.50000 0.50000 0.00000 60Si 0.25000 0.25000 0.25000 61Si 0.25000 0.75000 0.75000 62Si 0.75000 0.25000 0.75000 63Si 0.75000 0.75000 0.25000 64