1&CONTROL 2 title = ' Silicon vbc', 3 calculation = 'cp', 4 restart_mode = 'restart', 5 ndr = 50, 6 ndw = 50, 7 nstep = 50, 8 iprint = 50, 9 isave = 50, 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 tranp(1) = .true. 49 amprp(1) = 0.1 50 ion_radius(1) = 0.8d0, 51/ 52 53 54ATOMIC_SPECIES 55Si 28.08 Si.pz-vbc.UPF 56 57ATOMIC_POSITIONS (crystal) 58Si 0.00000 0.00000 0.00000 59Si 0.00000 0.50000 0.50000 60Si 0.50000 0.00000 0.50000 61Si 0.50000 0.50000 0.00000 62Si 0.25000 0.25000 0.25000 63Si 0.25000 0.75000 0.75000 64Si 0.75000 0.25000 0.75000 65Si 0.75000 0.75000 0.25000 66