mirror of https://gitlab.com/QEF/q-e.git
95 lines
1.9 KiB
Plaintext
95 lines
1.9 KiB
Plaintext
--
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&inputepw
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prefix = 'si'
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amass(1) = 28.0855
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outdir = './'
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iverbosity = 0
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elph = .true.
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kmaps = .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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use_ws = .false.
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scattering = .true.
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scattering_serta = .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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iterative_bte = .true.
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epmatkqread = .false.
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mob_maxiter = 20
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broyden_beta= 0.7
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nstemp = 1
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tempsmin = 100
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tempsmax = 200
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restart = .true.
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restart_step = 5
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selecqread = .false.
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etf_mem = 1
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lpolar = .false.
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vme = .true.
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lphase = .true.
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nbndsub = 8
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wannierize = .false.
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num_iter = 1500
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iprint = 2
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dis_win_max = 18
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dis_froz_max= 8.5
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proj(1) = 'Si : sp3'
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wdata(1) = 'bands_plot = .true.'
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wdata(2) = 'begin kpoint_path'
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wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
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wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
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wdata(5) = 'end kpoint_path'
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wdata(6) = 'bands_plot_format = gnuplot'
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wdata(7) = 'guiding_centres = .true.'
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wdata(8) = 'dis_num_iter = 500'
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wdata(9) = 'num_print_cycles = 10'
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wdata(10) = 'dis_mix_ratio = 1.0'
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wdata(11) = 'conv_tol = 1E-9'
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wdata(12) = '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 = 0.4
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eptemp = 1 ! K
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degaussw = 0.0 ! eV
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dvscf_dir = './save/'
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efermi_read = .true
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fermi_energy = 6.355486 ! 6.255486
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nkf1 = 12
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nkf2 = 12
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nkf3 = 12
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nqf1 = 12
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nqf2 = 12
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nqf3 = 12
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nk1 = 6
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nk2 = 6
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nk3 = 6
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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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3 cartesian
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0.000000000 0.000000000 0.000000000
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0.500000000 -0.500000000 0.500000000
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0.000000000 -1.000000000 0.000000000
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