mirror of https://gitlab.com/QEF/q-e.git
104 lines
2.6 KiB
Plaintext
104 lines
2.6 KiB
Plaintext
--
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&inputepw
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prefix = 'bn'
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outdir = './'
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elph = .true.
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epwwrite = .false.
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epwread = .true.
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etf_mem = 3
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lpolar = .true.
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vme = 'wannier'
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mp_mesh_k = .true.
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use_ws = .false.
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lifc = .false.
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asr_typ = 'simple'
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lphase = .true.
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nbndsub = 3
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bands_skipped = 'exclude_bands = 1, 5-20'
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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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iterative_bte = .true.
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epmatkqread = .false.
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mob_maxiter = 10 ! Need to be increased for real calculations
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broyden_beta= 1.0
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bfieldx = 0.0d0
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bfieldy = 0.0d0
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bfieldz = 1.0d-10
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nstemp = 1
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temps = 300
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restart = .true.
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restart_step = 1000
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selecqread = .false.
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wannierize = .false.
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num_iter = 50000
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iprint = 2
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dis_win_max = 12.0
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dis_win_min = -1.0
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proj(1) = '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 0.000 0.000 0.000 X 0.500 0.000 0.500'
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wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625'
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wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 '
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wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 '
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wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 '
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wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 '
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wdata(9) = 'end kpoint_path'
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wdata(10) = 'bands_plot_format = gnuplot'
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wdata(11) = 'guiding_centres = .true.'
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wdata(12) = 'dis_num_iter = 5000'
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wdata(13) = 'num_print_cycles = 10'
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wdata(12) = 'dis_mix_ratio = 1.0'
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wdata(13) = 'conv_tol = 1E-12'
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wdata(14) = 'conv_window = 4'
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wdata(15) = 'use_ws_distance = T'
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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 ! 0.3 eV
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degaussw = 0.0
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efermi_read = .true
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fermi_energy = 11.246840
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dvscf_dir = './save'
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nkf1 = 20
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nkf2 = 20
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nkf3 = 20
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nqf1 = 20
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nqf2 = 20
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nqf3 = 20
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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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! Note: for reference, if you use ecutwfc = 100, nk1=nk2=nk3 = 10, nq1=nq2=nq3 = 5
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! and nkf1=nkf2=nkf3=nqf1=nqf2=nqf3 = 60 and mob_maxiter = 300, you should get:
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! SERTA mobility = 0.26719E+03 and SERTA Hall factor = 0.486742
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! BTE mobility = 0.33361E+03 and BTE Hall factor = 0.602855
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! and with SOC and the same parameters, you should get:
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! SERTA mobility = 0.25971E+03 and SERTA Hall factor = 0.414480
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! BTE mobility = 0.32871E+03 and BTE Hall factor = 0.553747
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/
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