mirror of https://gitlab.com/QEF/q-e.git
97 lines
2.0 KiB
Plaintext
97 lines
2.0 KiB
Plaintext
--
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&inputepw
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prefix = 'gan'
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amass(1) = 69.723
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amass(2) = 14.007
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outdir = './'
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iverbosity = 1
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elph = .true.
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epbwrite = .false.
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epbread = .false.
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epwwrite = .false.
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epwread = .true.
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etf_mem = 1
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vme = 'wannier'
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scattering = .true.
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iterative_bte = .true.
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int_mob = .false.
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carrier = .true.
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ncarrier = 1E13
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mp_mesh_k = .true.
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epmatkqread = .false.
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mob_maxiter = 20
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broyden_beta = 1.0
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nstemp = 2
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temps = 300 400
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restart = .true.
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restart_step = 50
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selecqread = .false.
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lpolar = .true.
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use_ws = .true.
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lphase = .true.
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lifc = .false.
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asr_typ = 'simple'
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nbndsub = 14
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bands_skipped = 'exclude_bands = 1-12'
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wannierize = .false.
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num_iter = 1500
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iprint = 3
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dis_win_max = 25.5
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dis_win_min = 2.2
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dis_froz_max= 14.5
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proj(1) = 'Ga:sp3'
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proj(2) = 'N:p'
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wdata(1) = 'bands_plot = .true.'
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wdata(2) = 'begin kpoint_path'
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wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
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wdata(4) = 'G 0.00 0.00 0.00 K 0.33333333333 0.33333333333 0.00'
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wdata(5) = 'G 0.00 0.00 0.00 A 0.00 0.00 0.50'
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wdata(6) = 'end kpoint_path'
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wdata(7) = 'bands_plot_format = gnuplot'
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wdata(8) = 'guiding_centres = .true.'
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wdata(9) = 'dis_num_iter = 1000'
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wdata(10) = 'num_print_cycles = 10'
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wdata(11) = 'dis_mix_ratio = 1.0'
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wdata(12) = 'conv_tol = 1E-8'
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wdata(13) = 'conv_window = 4'
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elecselfen = .false.
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phonselfen = .false.
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a2f = .false.
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fsthick = 0.3 ! eV
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degaussw = 0.00 ! eV
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efermi_read = .true
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fermi_energy = 12.97605
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! Valence band maximum = 11.381872 eV
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! Conduction band minimum = 13.076046 eV
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dvscf_dir = './save/'
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nkf1 = 30
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nkf2 = 30
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nkf3 = 30
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nqf1 = 30
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nqf2 = 30
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nqf3 = 30
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nk1 = 2
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nk2 = 2
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nk3 = 2
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nq1 = 2
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nq2 = 2
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nq3 = 2
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/
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