mirror of https://gitlab.com/QEF/q-e.git
90 lines
2.0 KiB
Plaintext
90 lines
2.0 KiB
Plaintext
--
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&inputepw
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prefix = 'pb'
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amass(1) = 207.2
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outdir = './'
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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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vme = .false.
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nbndsub = 4
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bands_skipped = 'exclude_bands = 1-5'
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wannierize = .false.
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num_iter = 300
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dis_win_max = 21
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dis_win_min = -3
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dis_froz_min= -3
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dis_froz_max= 13.5
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proj(1) = 'Pb: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) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
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wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
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wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
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wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
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wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
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wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
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wdata(9) = 'end kpoint_path'
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wdata(10)= 'bands_plot_format = gnuplot'
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iverbosity = 0
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elecselfen = .false.
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phonselfen = .false.
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a2f = .false.
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lifc = .true.
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asr_typ = 'crystal'
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fsthick = 1 ! eV
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eptemp = 1 ! K
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degaussw = 0.0 ! eV (adaptative smearing)
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degaussq = 0.05 ! meV
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assume_metal = .true.
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ngaussw = -99 ! we want F-D distribution for metals
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int_mob = .true.
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iterative_bte = .true.
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scattering = .true.
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carrier = .false.
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mp_mesh_k = .true.
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epmatkqread = .false.
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mob_maxiter = 30
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broyden_beta = 1.0
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restart = .true.
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restart_step = 50
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selecqread = .false.
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nstemp = 2
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tempsmin = 100
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tempsmax = 300
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dvscf_dir = './save'
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nkf1 = 6
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nkf2 = 6
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nkf3 = 6
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nqf1 = 6
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nqf2 = 6
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nqf3 = 6
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nk1 = 3
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nk2 = 3
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nk3 = 3
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nq1 = 3
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nq2 = 3
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nq3 = 3
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/
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4 cartesian
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0.000000000000 0.000000000000 0.000000000000
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-0.333333333333 0.333333333333 -0.333333333333
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0.000000000000 0.666666666667 0.000000000000
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0.666666666667 0.000000000000 0.666666666667
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