mirror of https://gitlab.com/QEF/q-e.git
79 lines
2.8 KiB
Plaintext
79 lines
2.8 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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dvscf_dir = './'
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!! ===============================================
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!! Turn this flag off the skip the wannier
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!! interpolation of e-ph matrix element
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!! ===============================================
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ep_coupling = .false.
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!! ===============================================
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!! turn on this flag to perform TDBE calculations
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!! ===============================================
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epwread = .true.
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do_tdbe = .true.
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!! ===============================================
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!! Heun method for time propagation
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!! default option is euler method bte_solver = 'euler'
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!! To use RK 4 method, set bte_solver = 'rk_4'
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!! ===============================================
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solver_tdbe='heun'
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!! ===============================================
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!! If ph-ph interaction is included,
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!! then set phph_tdbe = .true. and copy
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!! the third order force constant file
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!! to the current folder
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!! ===============================================
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phph_tdbe = .false.
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nbndsub = 8
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asr_typ = 'crystal'
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use_ws = .true.
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wannierize = .false.
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mp_mesh_k = .true.
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!! ===============================================
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!! specify the ratio of time step for e-ph
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!! interaction and that for ph-ph interaction dph
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!! dph_tdbe = 10
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!! ===============================================
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dt_tdbe = 1.0 !! tstep is the time step in fs
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nt_tdbe = 500 !! total number of time step simulated
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twrite_tdbe = 10 !! write distributions every 10 steps
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!! ===============================================
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!! chemical potential for carriers, both electron and hole
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!! are set at the energy of Dirac point (non doped materials)
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!! ===============================================
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ef_c_tdbe = 6.6
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!! ===============================================
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!! carr_dyn_tdbe = 1 means we consider only the
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!! carrier dynamics in conduction bands
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!! ===============================================
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carr_dyn_tdbe = 1
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init_type_tdbe = 'FD' !! Fermi-Dirac distribution for carrires
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temp_ph_tdbe = 300.0 !! Kelvin, initial lattice temperature
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temp_el_tdbe = 1500.0 !! Kelvin, initial electronic temperature
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!! ===============================================
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!! efermi_read and fermi_energy must be same as
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!! previous calculations to obtain g2
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!! ===============================================
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efermi_read = .true.
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fermi_energy = 7.1 ! eV
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fsthick = 0.3 ! eV
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!! ===============================================
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degaussw = 0.009 ! eV
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nkf1 = 15
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nkf2 = 15
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nkf3 = 15
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nqf1 = 15
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nqf2 = 15
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nqf3 = 15
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nk1 = 6
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nk2 = 6
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nk3 = 6
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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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