------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: epw.x / EPW ------------------------------------------------------------------------ All quantities whose dimensions are not explicitly specified are in RYDBERG ATOMIC UNITS Structure of the input data: ================================================================= title_line &inputepw ... / nqs {cartesian} xq(1) xq(2) xq(3) wq ================================================================= NAMELIST: &inputepw +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: REAL Default: 0.0 Description: Atomic mass [amu] of each atomic type. If not specified, masses are read from data file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: './' Description: Scratch directory. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: Prepended to input/output filenames; must be the same used in the calculation of the wfs and phonons +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 0 Description: 0 = short output 1 = verbose output +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: tphases Type: LOGICAL Default: .false. Description: Set without ambiguity the phases of the input wavefunctions. This is necessary to ensure the portability of the matrix elements. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildvscf0 Type: CHARACTER Default: '' Description: The file used to set the wavefunction gauges without ambiguity. Currently a *.dvscf file from an arbitrary (not gamma) phonon is used. Note that the files will be appended with the pool names i.e. in the case of 16 pools, fildvscf0 = 'prefix.dvscf' will try to open: "prefix.dvscf01" ,..., "prefix.dvscf16" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nbndsub Type: INTEGER Default: 0 Description: Number of wannier functions to utilize +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nbndskip Type: INTEGER Default: 0 Description: The number of bands lying below the disentanglement window in the calculation of the Wannier functions. This quantity is necessary to correctly determine the Fermi energy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nq1, nq2, nq3 Type: INTEGER Default: 0 Description: Dimensions of the coarse phonon grid, corresponds to the nqs list. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nk1, nk2, nk3 Type: INTEGER Default: 0 Description: Dimensions of the coarse electronic grid, corresponds to the nscf calculation and wfs in the outdir. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wannierize Type: LOGICAL Default: .false. Description: Calculate the Wannier functions using W90 library calls and write rotation matrix to file 'filukk'. If false, filukk is read from disk +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filukk Type: CHARACTER Default: 'prefix.ukk' Description: The name of the file containing the rotation matrix which describes the MLWFS. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dvscf_dir Type: CHARACTER Default: './' Description: Directory where 'prefix.[dvscf|dyn]_q??' files are located. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: fsthick Type: REAL Default: 1.d10 Description: Width of the Fermi surface window to take into account states in the self-energy delta functions in Rydberg. Narrowing this value reduces the number of bands included in the selfenergy calculations. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: eptemp(:) Type: REAL Default: 300.d0 Description: Array of smearing occupations for the Fermi occupation in K. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: degaussw Type: REAL Default: 0.025 Description: Numerical smearing in the energy-conserving delta functions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: degaussq Type: REAL Default: 0.05 Description: Smearing for sum over q in the e-ph coupling (meV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: delta_qsmear Type: REAL Default: 0.05 Description: Change in the energy for each addtional smearing in the a2f (meV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nqsmear Type: INTEGER Default: 10 Description: Number of different smearings used to calculate the a2f +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nqstep Type: REAL Default: 500 Description: Number of steps used to calculate the a2f +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: kmaps Type: LOGICAL Default: .false. Description: If .true., program reads 'prefix.kmap' and 'prefix.kgmap' from file. If .false., they are calculated +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: epbwrite, epbread Type: LOGICAL Default: .false. Description: If epbwrite = .true., the electron-phonon matrix elements in the coarse Bloch representation and relevant data (dyn matrices) are written to disk. If epbread = .true. the above quantities are read from the 'prefix.epb' files. Pool dependent files +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: epwwrite, epwread Type: LOGICAL Default: .false. Description: If epwwrite = .true., the electron-phonon matrix elements in the coarse Wannier representation and relevant data (dyn matrices) are written to disk. If epwread = .true. the above quantities are read from the 'epwdata.fmt' file. Each pool reads the same file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: etf_mem Type: LOGICAL Default: .true. Description: If .true., the fine Bloch-space el-ph matrix elements are stored in memory and used 'en masse' to calculate self_energies. This method is faster, although for large systems the matrix elements are large in memory and can exceed the capacity of most computers. If .false., matrix elements are written to disk and read directly when needed. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: epf_mem Type: LOGICAL Default: .false. Description: If .true., the Wannier-space quantites are stored in memory and the interpolation is performed without disk i/o. If .false. data are read from prefix.epmatwp for each interpolated phonon wavevector. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: elinterp Type: LOGICAL Default: .true. Description: Decide whether or not to interpolate electron wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: phlinterp Type: LOGICAL Default: .true. Description: Decide whether or not to interpolate phonons +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: elecselfen Type: LOGICAL Default: .false. Description: Calculate the electron self-energy from the el-ph interaction +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: phonselfen Type: LOGICAL Default: .false. Description: Calculate the phonon self-energy from the el-ph interaction +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: eps_acustic Type: REAL Default: 20.d0 Description: The lower boundary for the phonon frequency in el-ph and a2f calculations. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nest_fn Type: LOGICAL Default: .false. Description: Calculate the electronic nesting function. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: band_plot Type: LOGICAL Default: .false. Description: Writes files for band structure and phonon dispersion plots. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: ephmatwrite Type: LOGICAL Default: .false. Description: Writes file with e-ph matrix elements within the Fermi window (fsthick) on fine k and q meshes. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: fly Type: LOGICAL Default: .true. Description: calculates the nesting function, phonon self-energy, indabs ``on the fly'', meaning that the data for each q-vector calculated independently. fly = .t. reduced the total memory needed for the calculation by a factor of nxqf (size of fine q-mesh) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: a2f Type: LOGICAL Default: .false. Description: Calculate Eliashberg spectral function, a^2F(omega), transport Eliashber spectral function a^F_tr(omega, and phonon density of states F(omega). Only allowed in the case of phonselfen = .true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filkf Type: CHARACTER Default: './' Description: File which contains the fine mesh of electronic states to be calculated for elinterp. Crystal coordinates. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filqf Type: CHARACTER Default: './' Description: File which contains the fine mesh of phonon states to be calculated for phinterp. Crystal coordinates. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nqf1, nqf2, nqf3 Type: INTEGER Default: 0 Description: Dimensions of the fine phonon grid, if filqf is not given +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nkf1, nkf2, nqf3 Type: INTEGER Default: 0 Description: Dimensions of the fine electron grid, if filkf is not given +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: mp_mesh_k Type: logical Default: .false. Description: If .t., fine electronic mesh is in the irr. wedge, else a uniform grid throughout the BZ is used. Not currently in use. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: mp_mesh_q Type: logical Default: .false. Description: If .t., fine phonon mesh is in the irr. wedge, else a uniform grid throughout the BZ is used. Not currently in use. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: rand_q, rand_k Type: logical Default: false Description: q/k-vectors on the fine mesh are generated randomly +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: rand_nq, rand_nk Type: integer Default: 1 Description: number of random q,k-vectors on the fine mesh +-------------------------------------------------------------------- ///--- ======================================================================== Line of input: nqs {cartesian} xq(1) xq(2) xq(3) DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nqs Type: Integer Description: The number of phonon points listed below. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: xq(1) xq(2) xq(3) Type: REAL Description: The phonon wavevectors of the coarse grid. Must be in the same order as prefix_q* listed in dvscf_dir +-------------------------------------------------------------------- ===End of line-of-input================================================= \\\--- ________________________________________________________________________ * IF wannier = .true. : +-------------------------------------------------------------------- Variable: write_wfn Type: LOGICAL Default: .false. Description: If .true. UNK???? files are output. These files must be on disk if wannier_plot = .true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: num_iter Type: INTEGER Default: 200 Description: Number of iterations passed to Wannier90 for minimization See wannier90 documentation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iprint Type: INTEGER Default: 2 Description: Verbosity level of Wannier90 code See wannier90 documentation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: dis_win_min, dis_win_max Type: INTEGER Default: -1d3, 1d3 Description: Minimum and maximum values of the disentanglement window See wannier90 documentation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: dis_froz_min, dis_froz_max Type: INTEGER Default: -1d3, -0.9d3 Description: Window which includes frozen states for Wannier90 See wannier90 documentation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: proj(:) Type: CHARACTER Default: '' Description: Initial projections used in the Wannier90 calculation. Simple solution is "proj(1) = 'random' " See wannier90 documentation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: wdata(:) Type: CHARACTER Default: '' Description: Any extra inforumation to be used in the Wannier90 calculation should be included here. These characters will be written to the 'prefix.win' file. For example to plot the first Wannier function in xcrysden format: -------------------------------------- wdata(1) = 'wannier_plot = true ' wdata(2) = 'wannier_plot_list : 1' -------------------------------------- See wannier90 documentation +-------------------------------------------------------------------- ENDIF ________________________________________________________________________