&control calculation = 'bands' restart_mode = 'from_scratch' prefix = 'si' tstress = .false. tprnfor = .true. outdir = '/home/jyhuang/WS_QE/scratch/' , wfcdir = '/home/jyhuang/WS_QE/scratch/' , pseudo_dir = '/home/jyhuang/WS_QE/pseudo/' , verbosity = 'high' / &system ibrav = 2 celldm(1) = 10.31335 nat = 2 ntyp = 1 ecutwfc = 30 nbnd = 12 / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.e-8 / ATOMIC_SPECIES Si 28.0855 Si.pbe-rrkj.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS crystal 100 0.00000000 0.00000000 0.00000000 1 ! 1 G 0.03125000 0.00000000 0.03125000 1 ! 2 0.06250000 0.00000000 0.06250000 1 ! 3 0.09375000 0.00000000 0.09375000 1 ! 4 0.12500000 0.00000000 0.12500000 1 ! 5 0.15625000 0.00000000 0.15625000 1 ! 6 0.18750000 0.00000000 0.18750000 1 ! 7 0.21875000 0.00000000 0.21875000 1 ! 8 0.25000000 0.00000000 0.25000000 1 ! 9 0.28125000 0.00000000 0.28125000 1 ! 10 0.31250000 0.00000000 0.31250000 1 ! 11 0.34375000 0.00000000 0.34375000 1 ! 12 0.37500000 0.00000000 0.37500000 1 ! 13 0.40625000 0.00000000 0.40625000 1 ! 14 0.43750000 0.00000000 0.43750000 1 ! 15 0.46875000 0.00000000 0.46875000 1 ! 16 0.50000000 0.00000000 0.50000000 1 ! 17 X 0.50000000 0.03125000 0.53125000 1 ! 18 0.50000000 0.06250000 0.56250000 1 ! 19 0.50000000 0.09375000 0.59375000 1 ! 20 0.50000000 0.12500000 0.62500000 1 ! 21 0.50000000 0.15625000 0.65625000 1 ! 22 0.50000000 0.18750000 0.68750000 1 ! 23 0.50000000 0.21875000 0.71875000 1 ! 24 0.50000000 0.25000000 0.75000000 1 ! 25 W 0.47916667 0.27083333 0.75000000 1 ! 26 0.45833333 0.29166667 0.75000000 1 ! 27 0.43750000 0.31250000 0.75000000 1 ! 28 0.41666667 0.33333333 0.75000000 1 ! 29 0.39583333 0.35416667 0.75000000 1 ! 30 0.37500000 0.37500000 0.75000000 1 ! 31 K 0.35294118 0.35294118 0.70588235 1 ! 32 0.33088235 0.33088235 0.66176471 1 ! 33 0.30882353 0.30882353 0.61764706 1 ! 34 0.28676471 0.28676471 0.57352941 1 ! 35 0.26470588 0.26470588 0.52941176 1 ! 36 0.24264706 0.24264706 0.48529412 1 ! 37 0.22058824 0.22058824 0.44117647 1 ! 38 0.19852941 0.19852941 0.39705882 1 ! 39 0.17647059 0.17647059 0.35294118 1 ! 40 0.15441176 0.15441176 0.30882353 1 ! 41 0.13235294 0.13235294 0.26470588 1 ! 42 0.11029412 0.11029412 0.22058824 1 ! 43 0.08823529 0.08823529 0.17647059 1 ! 44 0.06617647 0.06617647 0.13235294 1 ! 45 0.04411765 0.04411765 0.08823529 1 ! 46 0.02205882 0.02205882 0.04411765 1 ! 47 0.00000000 0.00000000 0.00000000 1 ! 48 G 0.03571429 0.03571429 0.03571429 1 ! 49 0.07142857 0.07142857 0.07142857 1 ! 50 0.10714286 0.10714286 0.10714286 1 ! 51 0.14285714 0.14285714 0.14285714 1 ! 52 0.17857143 0.17857143 0.17857143 1 ! 53 0.21428571 0.21428571 0.21428571 1 ! 54 0.25000000 0.25000000 0.25000000 1 ! 55 0.28571429 0.28571429 0.28571429 1 ! 56 0.32142857 0.32142857 0.32142857 1 ! 57 0.35714286 0.35714286 0.35714286 1 ! 58 0.39285714 0.39285714 0.39285714 1 ! 59 0.42857143 0.42857143 0.42857143 1 ! 60 0.46428571 0.46428571 0.46428571 1 ! 61 0.50000000 0.50000000 0.50000000 1 ! 62 L 0.51250000 0.47500000 0.51250000 1 ! 63 0.52500000 0.45000000 0.52500000 1 ! 64 0.53750000 0.42500000 0.53750000 1 ! 65 0.55000000 0.40000000 0.55000000 1 ! 66 0.56250000 0.37500000 0.56250000 1 ! 67 0.57500000 0.35000000 0.57500000 1 ! 68 0.58750000 0.32500000 0.58750000 1 ! 69 0.60000000 0.30000000 0.60000000 1 ! 70 0.61250000 0.27500000 0.61250000 1 ! 71 0.62500000 0.25000000 0.62500000 1 ! 72 U 0.60416667 0.25000000 0.64583333 1 ! 73 0.58333333 0.25000000 0.66666667 1 ! 74 0.56250000 0.25000000 0.68750000 1 ! 75 0.54166667 0.25000000 0.70833333 1 ! 76 0.52083333 0.25000000 0.72916667 1 ! 77 0.50000000 0.25000000 0.75000000 1 ! 78 W 0.50000000 0.27083333 0.72916667 1 ! 79 0.50000000 0.29166667 0.70833333 1 ! 80 0.50000000 0.31250000 0.68750000 1 ! 81 0.50000000 0.33333333 0.66666667 1 ! 82 0.50000000 0.35416667 0.64583333 1 ! 83 0.50000000 0.37500000 0.62500000 1 ! 84 0.50000000 0.39583333 0.60416667 1 ! 85 0.50000000 0.41666667 0.58333333 1 ! 86 0.50000000 0.43750000 0.56250000 1 ! 87 0.50000000 0.45833333 0.54166667 1 ! 88 0.50000000 0.47916667 0.52083333 1 ! 89 0.50000000 0.50000000 0.50000000 1 ! 90 L 0.48750000 0.48750000 0.52500000 1 ! 91 0.47500000 0.47500000 0.55000000 1 ! 92 0.46250000 0.46250000 0.57500000 1 ! 93 0.45000000 0.45000000 0.60000000 1 ! 94 0.43750000 0.43750000 0.62500000 1 ! 95 0.42500000 0.42500000 0.65000000 1 ! 96 0.41250000 0.41250000 0.67500000 1 ! 97 0.40000000 0.40000000 0.70000000 1 ! 98 0.38750000 0.38750000 0.72500000 1 ! 99 0.37500000 0.37500000 0.75000000 1 ! 100 K !set xrange[1:100] !set xtics ( 'G' 1, 'X' 17, 'W' 25, 'K' 31, 'G' 48, 'L' 62, 'U' 72, 'W' 78, 'L' 90, 'K' 100 )