1-- 2&inputepw 3 prefix = 'gan' 4 amass(1) = 69.723 5 amass(2) = 14.007 6 outdir = './' 7 8 iverbosity = 1 9 10 elph = .true. 11 kmaps = .true. 12 epbwrite = .false. 13 epbread = .false. 14 epwwrite = .false. 15 epwread = .true. 16 17 scattering = .true. 18 iterative_bte = .true. 19 int_mob = .false. 20 carrier = .true. 21 ncarrier = 1E13 22 mp_mesh_k = .true. 23 epmatkqread = .false. 24 mob_maxiter = 200 25 broyden_beta= 1.0 26 27 nstemp = 2 28 temps = 100 300 29 30 restart = .true. 31 restart_step = 50 32 selecqread = .false. 33 34 lpolar = .true. 35 etf_mem = 1 36 vme = .true. 37 use_ws = .true 38 lphase = .true. 39 40 lifc = .false. 41 asr_typ = 'simple' 42 43 nbndsub = 14 44 bands_skipped = 'exclude_bands = 1-12' 45 46 wannierize = .false. 47 num_iter = 1500 48 iprint = 3 49 dis_win_max = 25.5 50 dis_win_min = 2.2 51 dis_froz_max= 14.5 52 proj(1) = 'Ga:sp3' 53 proj(2) = 'N:p' 54 wdata(1) = 'bands_plot = .true.' 55 wdata(2) = 'begin kpoint_path' 56 wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00' 57 wdata(4) = 'G 0.00 0.00 0.00 K 0.33333333333 0.33333333333 0.00' 58 wdata(5) = 'G 0.00 0.00 0.00 A 0.00 0.00 0.50' 59 wdata(6) = 'end kpoint_path' 60 wdata(7) = 'bands_plot_format = gnuplot' 61 wdata(8) = 'guiding_centres = .true.' 62 wdata(9) = 'dis_num_iter = 1000' 63 wdata(10) = 'num_print_cycles = 10' 64 wdata(11) = 'dis_mix_ratio = 1.0' 65 wdata(12) = 'conv_tol = 1E-8' 66 wdata(13) = 'conv_window = 4' 67 68 elecselfen = .false. 69 phonselfen = .false. 70 a2f = .false. 71 72 fsthick = 0.4 ! eV 73 degaussw = 0.00 ! eV 74 75 efermi_read = .true 76 fermi_energy = 12.97605 77 78! Valence band maximum = 11.381872 eV 79! Conduction band minimum = 13.076046 eV 80 81 dvscf_dir = './save/' 82 83 nkf1 = 30 84 nkf2 = 30 85 nkf3 = 30 86 87 nqf1 = 30 88 nqf2 = 30 89 nqf3 = 30 90 91 nk1 = 2 92 nk2 = 2 93 nk3 = 2 94 nq1 = 2 95 nq2 = 2 96 nq3 = 2 97 / 98