Inputs

Structure of the input data

title_line

&inputepw

   ...

/

  nqs {cartesian}
  xq(1) xq(2) xq(3) wq


Note: the k/q-points of the fine grids have to be provided in crystal coordinate only.

&inputepw

A a2f, amass, asr_typ

B band_plot, bnd_cum, broyden_beta, broyden_ndim

C carrier, conv_thr_iaxis, conv_thr_racon, conv_thr_raxis, cumulant

D degaussq, degaussw, delta_approx, delta_qsmear, delta_smear, dvscf_dir

E efermi_read, eig_read, elecselfen, eliashberg, elph, ep_coupling, epbwrite, epexst, ephwrite, eps_acustic, epsiHEG, eptemp, epwread, epwwrite, etf_mem

F fermi_diff, fermi_energy, fila2f, fildvscf, filkf, filqf, filukk, filukq, fsthick

G gap_edge

I imag_read, int_mob, iterative_bte, iverbosity

K kerread, kerwrite, kmaps

L lacon, laniso, lifc, limag, lindabs, liso, longrange, lpade, lphase, lpolar, lreal, lscreen, lunif

M max_memlt, meff, mob_maxiter, mp_mesh_k, mp_mesh_q, muc

N nbndskip, nbndsub, ncarrier, nel, nest_fn, ngaussw, nk1,nkf1,nq1,nqf1, nqsmear, nqstep, n_r, nsiter, nsmear, nstemp, nswi, nswc, nswfc, nw, nw_specfun

O omegamax, omegamin, omegastep

P phonselfen, plselfen, prefix, prtgkk, pwc

R rand_nq, rand_q, restart, restart_freq

S scr_typ, scattering, scattering_serta, scissor, smear_rpa, specfun_el, specfun_ph, specfun_pl, system_2d, shortrange

T tempsmax, tempsmin, temps, time_max

V vme

W wannierize, wepexst, wmax, wmax_specfun, wmin, wmin_specfun, wscut,wsfc

/

nqs, xq


If wannierize == .true. the following input variable apply

dis_froz_min, dis_win_min, iprint, num_iter, proj, wdata, write_wfn


Back to Top

   Variable:      a2f

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate Eliashberg spectral function, a^2F(omega), 
                   transport Eliashberg spectral function a^F_tr(omega, 
                   and phonon density of states F(omega).
                   Only allowed in the case of phonselfen = .true.

Back to Top

   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.

Back to Top

   Variable:       asr_typ

   Type:           CHARACTER
   Default:        'simple'
   Description:    Kind of acoustic sum rule that can be imposed in real space. 
                   Possible ASR are 'simple', 'crystal', 'one-dim' and 'zero-dim'.

Back to Top

   Variable:      band_plot

   Type:           LOGICAL
   Default:        .false.
   Description:    Writes files for band structure and phonon dispersion plots. 
                   The k-path and q-path is provided using filkf and  filqf . 

Back to Top

   Variable:      bnd_cum

   Type:           INTEGER
   Default:        1
   Description:    Band index for which the cumulant calculation is done.
                   For more than one band, you need to perform multiple calculation and add the results together.

Back to Top

   Variable:       broyden_beta

   Type:           REAL
   Default:        0.7
   Description:    Mixing factor for Broyden mixing scheme.

Back to Top

   Variable:       broyden_ndim

   Type:           INTEGER
   Default:        8
   Description:    Number of iterations used in the Broyden mixing scheme.

Back to Top

   Variable:       carrier

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. it computes the intrinsic electron or hole mobility such that the carrier concentration is given by ncarrier.             

Back to Top

   Variable:       conv_thr_iaxis

   Type:           REAL
   Default:        1.d-05
   Description:    Convergence threshold for iterative solution of imaginary-axis
                   Eliashberg equations.

Back to Top

   Variable:       conv_thr_racon

   Type:           REAL
   Default:        5.d-05
   Description:    Convergence threshold for iterative solution of the analytic
                   continuation of Eliashberg equations from imaginary- to real-axis.

Back to Top

   Variable:       conv_thr_raxis

   Type:           REAL
   Default:        5.d-04
   Description:    Convergence threshold for iterative solution of real-axis
                   Eliashberg equations.

Back to Top

   Variable:       cumulant

   Type:           LOGICAL
   Default:        .FALSE.
   Description:    if .true. calculates the electron spectral function using the
                   cumulant expansion method. 
                   Can be used as independent postprocessing by setting ep_coupling ==.false.

Back to Top

   Variable:      degaussq

   Type:           REAL
   Default:        0.05
   Description:    Smearing for sum over q in the e-ph coupling in [meV]

Back to Top

   Variable:      degaussw

   Type:           REAL
   Default:        0.025
   Description:    Smearing in the energy-conserving delta functions in [eV]

Back to Top

   Variable:      delta_approx

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. the double delta approximation is used to compute 
                             the phonon self-energy.

Back to Top

   Variable:      delta_qsmear

   Type:           REAL
   Default:        0.05
   Description:    Change in the energy for each additional smearing in the a2f in [meV].

Back to Top

   Variable:      delta_smear

   Type:           REAL
   Default:        0.01
   Description:    Change in the energy for each additional smearing in the
                   phonon self-energy in [eV]

Back to Top

  Variable:       dvscf_dir

   Type:           CHARACTER
   Default:        './'
   Description:    Directory where 'prefix.[dvscf|dyn]_q??' files are located.

Back to Top

   Variable:       efermi_read

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. the Fermi energy is read from the input file.

Back to Top

   Variables:      eig_read

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. then read a set of eigenvalues from ksdata.fmt
                                 Can be used to read GW (or other) eigenenergies. The code expect a file called "prefix.eig" to be read. 
                                 One need to provide the same number of bands as in the nscf calculations and all k-points. 

Back to Top

   Variables:      elecselfen

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the electron self-energy from the el-ph interaction

Back to Top

   Variable:       eliashberg

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. solve the Eliashberg equations and/or calculate
                   the Eliashberg spectral function. 
                   1) if laniso=.true., the anisotropic Eliashberg equations are solved.
                   This requires that .ephmat, .freq, .egnv, .ikmap files are read 
                   from the disk. The files are written when ephwrite=.true. in the 
                   input file (see ephwrite variable).
                   2) if liso=.true., the isotropic Eliashberg equations are solved. 
                   This requires that either (a) .ephmat, .freq, .egnv, .ikmap files 
                   (see ephwrite variable) or (b) isotropic Eliashberg spectral 
                   function file (see fila2f variable) are read from the disk.
                   3) .not.laniso and .not.liso, the Eliashberg spectral function is 
                   calculated. This requires that .ephmat, .freq, .egnv, .ikmap files  
                   are read from the disk. The files are written when ephwrite=.true.
                   in the input file (see ephwrite variable).
                   Note: To reuse .ephmat, .freq, .egnv, .ikmap files obtained 
                   in a previous run, one needs to set ep_coupling=.false., 
                   elph=.false., and ephwrite=.false. in the input file.

Back to Top

   Variable:       elph

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. calculate e-ph coefficients.

Back to Top

   Variable:       ep_coupling

   Type:           LOGICAL
   Default:        .true.
   Description:    If .true. run e-ph coupling calculation.

Back to Top

   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.

Back to Top

   Variable:      epexst

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. then  prefix.epmatwp files are already on disk
                   (don't recalculate). This is a debugging parameter.

Back to Top

   Variable:      ephwrite

   Type:           LOGICAL
   Default:        .false.
   Description:    Writes 4 files that are required when solving the Eliashberg 
                   equations. .ephmat files with e-ph matrix elements within the Fermi
                   window (fsthick) on fine k and q meshes on the disk. .ephmat are 
                   pool dependent files. .freq file contains the phonon frequencies; 
                   .egnv file contains the eigenvalues within the Fermi window, and  
                   .ikmap file contains the index of the k-point on the irreducible grid 
                   within the Fermi window. 
                   These files are required to solve the Eliashberg equations when 
                   eliashberg= .true.. The files can be reused for subsequent 
                   evaluations of the Eliashberg equations at different temperatures.
                   ephwrite doesn't work with random k- or q-meshes and
                   requires nkf1,nkf2,nkf3 to be multiple of nqf1,nqf2,nqf3.

Back to Top

   Variables:      eps_acustic

   Type:           REAL
   Default:        5.d0
   Description:    The lower boundary for the phonon frequency in el-ph
                   and a2f calculations in [cm-1].

Back to Top

   Variables:      epsiHEG

   Type:           REAL
   Default:        0.25d0
   Description:    Dielectric constant at zero doping for electron-plasmon.

Back to Top

   Variables:      eptemp(:)

   Type:           REAL
   Default:        300.d0
   Description:    Array of smearing occupations for the Fermi occupation in [K].

Back to Top

   Variables:      epwread

   Type:           LOGICAL
   Default:        .false.
   Description:    If epwread = .true., the electron-phonon matrix elements
                   in the coarse Wannier representation are read from the 'epwdata.fmt' and 'XX.epmatwpX' files.
                   Each pool reads the same file. It is used for a restart calculation and requires kmaps = .true.
                   A prior calculation with  epwwrite = .true is also required.

Back to Top

   Variables:      epwwrite

   Type:           LOGICAL
   Default:        .true.
   Description:    If epwwrite = .true., the electron-phonon matrix elements
                   in the coarse Wannier representation and relevant data (dyn
                   matrices) are written to disk.  
                   Each pool reads the same file.

Back to Top

   Variable:      etf_mem

   Type:          INTEGER
   Default:       1
   Description:   If etf_mem == 0, then all the fine Bloch-space el-ph matrix elements
                  are store in memory (faster). 
                  When etf_mem == 1, more IO (slower) but less memory is required.
                  When etf_mem == 2, an additional loop is done on mode for the fine grid interpolation
                  part. This reduces the memory further by a factor "nmodes". 

Back to Top

   Variable:       fermi_diff

   Type:           REAL
   Default:        1.d0
   Description:    Difference between Fermi energy and band edge (in eV). 
                   Only relevant when lscreen == .true.

Back to Top

   Variable:       fermi_energy

   Type:           REAL
   Default:        0.d0
   Description:    Value of the Fermi energy read from the input file in [eV].

Back to Top

   Variable:       fila2f

   Type:           CHARACTER
   Default:        ''
   Description:    Input file with isotropic Eliashberg spectral function. 
                   The file contains the Eliashberg spectral function as a function of frequency in [meV].
                   This file can only be used to calculate the isotropic Eliashberg
                   equations. In this case *.ephmat, *.freq, *.egnv, and *.ikmap files 
                   are not required.

Back to Top

   Variable:       fildvscf

   Type:           CHARACTER
   Default:        ''
   Description:    Output file containing deltavscf (not used in calculation)

Back to Top

   Variable:       filkf

   Type:           CHARACTER
   Default:        './'
   Description:    File which contains the fine k-mesh or the k-path of electronic 
                             states to be calculated for elinterp. Crystal coordinates.

Back to Top

   Variable:       filqf

   Type:           CHARACTER
   Default:        './'
   Description:    File which contains the fine q-mesh or the q-path of phonon states
                   to be calculated for phinterp. Crystal coordinates.

Back to Top

   Variable:       filukk

   Type:           CHARACTER
   Default:        'prefix.ukk'
   Description:    The name of the file containing the rotation matrix
                   U(k) which describes the MLWFS.

Back to Top

   Variable:       filukq

   Type:           CHARACTER
   Default:        'prefix.ukq'
   Description:    The name of the file containing the rotation matrix
                   U(k+q) which describes the MLWFS.

Back to Top

   Variable:      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 [eV].  Narrowing this
                   value reduces the number of bands included in the selfenergy
                   calculations.

Back to Top

   Variable:       gap_edge

   Type:           REAL
   Default:        0.d0
   Description:    Initial guess for the superconducting gap edge 
                   if gap_edge .gt. 0.d0 in [eV]. Otherwise the initial guess 
                   for the gap is estimated based on the critical temperature 
                   found from the Allen-Dynes formula and BCS ratio
                   (2*gap/T_c=3.52)

Back to Top

   Variable:       imag_read

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. read from file the superdconducting gap and
                   renormalization function on the imaginary-axis at a
                   temperature XX. The required file is 'prefix.imag_aniso_XX'. 
                   The temperature should be specified as tempsmin=XX or
                   temps(1)=XX in the input file. This flag works if limag=.true.
                   and laniso=.true., and can be used to:
                   (1) solve the Eliashberg equations on the real-axis with 
                   lpade=.true. or lacon=.true. starting from the imaginary-axis 
                   solutions at temperature XX; 
                   (2) solve the Eliashberg equations on the imaginary-axis at  
                   temperatures grater than XX using as a starting point the gap 
                   estimated at temperature XX. 
                   (3) write to file the superconducting gap on the Fermi surface 
                   in cube format at temperature XX. The output file is 
                   'prefix.imag_aniso_gap_XX_YY.cube', where YY is the band 
                   number within the chosen energy window during the EPW calculation. 
                   The file is written if iverbosity=2.

Back to Top

   Variable:       int_mob

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. and carrier == .false. it compute the intrinsic mobility such that the electron carrier concentration 
                   and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. 
                   If the gap is too big, the number of carrier will be so small that the code will be unstable. 
                   If .true. and   carrier == .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the 
                   electron and hole carrier concentration is ncarrier.

Back to Top

   Variable:       iterative_bte

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. it compute the iterative Boltzmann Transport Equation (IBTE) intrinsic mobility such 
                   that the electron carrier concentration and hole concentration are the same (only one Fermi level) and
                   give both electron and hole mobility in the same run. 
                   If the gap is too big, the number of carrier will be so small that the code will be unstable. 
                   If .true. and   carrier == .true. it will compute the intrinsic electron and hole mobility 
                   with two Fermi level such that the electron and hole carrier concentration is ncarrier. 
                   Also see mob_maxiter.
                   Note that the IBTE can only be solved on a homogeneous grid. You can use k-point symmetry to reduce 
                   the computational time with mp_mesh_k.

Back to Top

   Variable:       iverbosity

   Type:           INTEGER
   Default:        0
   Description:    0 = short output
                   1 = verbose output.
                   2 = verbose output for the superconducting part only.
                   3 = verbose output for the electron-phonon part only 
                   [mode resolved linewidths etc..].

Back to Top

   Variable:       kerread

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. read Kp and Km kernels from files .ker when solving
                   the real-axis Eliashberg equations.

Back to Top

   Variable:       kerwrite

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. write Kp and Km kernels to files .ker when solving
                   the real-axis Eliashberg equations.

Back to Top

   Variable:       kmaps

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true., program reads 'prefix.kmap' and 'prefix.kgmap'
                   from file.  If .false., they are calculated

Back to Top

   Variable:       lacon

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. an analytic continuation to continue the imaginary-axis
                   Eliashberg equations to real-axis. This flag requires
                   limag=.true. and lpade=.true.

Back to Top

   Variable:       laniso

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. solve the anisotropic Eliashberg equations on the
                   imaginary-axis. To solve the equations, *.ephmat, *.freq, 
                   *.egnv, and *.ikmap files should be provided. 
                   These files are described under ephwrite variable.

Back to Top

   Variable:       lifc

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. uses the real-space inter-atomic force constant generated
                   by q2r.x. The resulting file must be named "ifc.q2r". The file has to be placed 
                   in the same directory as the dvscf files. 
                   In the case of SOC, the file must be named "ifc.q2r.xml" and be in xml format.
                   See  asr_typ for the type of acoustic sum rules that can be imposed. 

Back to Top

   Variable:       limag

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. solve the imaginary-axis Eliashberg equations.

Back to Top

   Variable:       lindabs

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. computes indirect phonon absorption. See the input variables omegamax, omegamin, 
                   omegastep and n_r.  

Back to Top

   Variable:       liso

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. solve the isotropic Eliashberg equations on the
                   real- or imaginary-axis. To solve the equations provide either:
                   (1)  Eliashberg spectral function file using fila2f variable.
                   (2)  *.ephmat, *.freq, *.egnv, and *.ikmap files. These files 
                   are described under ephwrite variable.

Back to Top

   Variable:       lpade

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. Pade approximants to continue the imaginary-axis
                   Eliashberg equations to real-axis. This works with
                   limag=.true.

Back to Top

   Variable:       lphase

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. then  fix the gauge for the interpolated dynamical matrix and electronic Hamiltonian. 

Back to Top

   Variable:       lpolar

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. enable the correct Wannier interpolation
                   in the case of polar material.  

Back to Top

   Variable:       lreal

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. solve the Eliashberg equations directly on the real-axis.
                   Only the isotropic case (liso=.true.) is implemented.

Back to Top

   Variable:       lscreen

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. the el-ph matrix elements are screened by the RPA or TF dielectric function. 
                   See (scr_typ).

Back to Top

   Variable:       lunif

   Type:           LOGICAL
   Default:        .true.
   Description:    If .true. a uniform frequency grid is defined between
                   (wsfc,wscut) for solving the real-axis Eliashberg equations.
                   Works only with lreal=.true.

Back to Top

   Variable:       longrange

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. only the long-range part of the electron-phonon matrix elements
                   are calculated. 
                   Works only with lpolar=.true.

Back to Top

   Variable:       max_memlt

   Type:           REAL
   Default:        2.85d0
   Description:    Maximum memory that can be allocated per pool in [Gb].

Back to Top

   Variable:       meff

   Type:           REAL
   Default:        12.0
   Description:    Density of state effective mass for electron-plasmon.

Back to Top

   Variable:       mob_maxiter

   Type:           INTEGER
   Default:        50
   Description:    Maximum number of iteration during the IBTE. 

Back to Top

   Variable:      mp_mesh_k

   Type:           logical
   Default:        .false.
   Description:    If .true., fine electronic mesh is in the irr. wedge,
                   else a uniform grid throughout the BZ is used.
                   Currently in use only when ephwrite=.true..

Back to Top

   Variable:      mp_mesh_q

   Type:           logical
   Default:        .false.
   Description:    If .true., fine phonon mesh is in the irr. wedge,
                   else a uniform grid throughout the BZ is used.
                   Not currently in use.

Back to Top

   Variable:      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.

Back to Top

   Variable:      nbndsub

   Type:           INTEGER
   Default:        0
   Description:    Number of wannier functions to utilize.

Back to Top

   Variable:      ncarrier

   Type:           REAL
   Default:        1.0d+13
   Description:    If carrier == .true. then compute the intrinsic mobility with ncarrier concentration (in cm^-3).                    
                   If ncarrier is positive it will compute the electron mobility and if it is negative it will compute the hole mobility. 
                   If int_mob is also .true. then it will compute both the electron and hole mobility, which is the recommended way to compute 
                   mobility.        

Back to Top

   Variable:      nel

   Type:           REAL
   Default:        0.01
   Description:    Carrier concentration for electron-plasmon. 

Back to Top

   Variable:      nest_fn

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the electronic nesting function.

Back to Top

   Variable:      ngaussw

   Type:           INTEGER
   Default:        1
   Description:    Smearing type for FS average after Wannier interpolation

Back to Top

   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.

Back to Top

   Variables:      nkf1, nkf2, nqf3

   Type:           INTEGER
   Default:        0
   Description:    Dimensions of the fine electron grid, if filkf
                   is not given.

Back to Top

   Variables:      nq1, nq2, nq3

   Type:           INTEGER
   Default:        0
   Description:    Dimensions of the coarse phonon grid, corresponds
                   to the nqs list.

Back to Top

   Variables:      nqf1, nqf2, nqf3

   Type:           INTEGER
   Default:        0
   Description:    Dimensions of the fine phonon grid, if filqf
                   is not given.

Back to Top

   Variable:      nqsmear

   Type:           INTEGER
   Default:        10
   Description:    Number of different smearings used to calculate the a2f.

Back to Top

   Variable:      nqstep

   Type:           REAL
   Default:        500
   Description:    Number of steps used to calculate the a2f

Back to Top

   Variable:      n_r

   Type:           REAL
   Default:        1.0
   Description:    Refractive index used when lindabs == .True.

Back to Top

   Variable:       nsiter

   Type:           INTEGER
   Default:        40
   Description:    Number of iteration for the self-consistency cycle when solving
                   the real- or imaginary-axis Eliashberg equations.

Back to Top

   Variable:      nsmear

   Type:           INTEGER
   Default:        1
   Description:    Number of different smearings used to calculate
                   the phonon self-energy.

Back to Top

   Variable:       nstemp

   Type:           INTEGER
   Default:        1
   Description:    Number of temperature points or which the Eliashberg equations 
                   are solved. If nstemp=1, the equations are solved at tempsmin. If nstemp>1,
                   the step between points is (tempsmax - tempsmin ) / (nstemp-1).
                   nstemp is ignored if temps(:) is specified instead of 
                   tempsmin and tempsmax

Back to Top

   Variable:       nswi

   Type:           INTEGER
   Default:        0
   Description:    Number of frequency grid points when solving the imaginary-axis 
                   Eliashberg equations.  If nswi > 0, wscut is ignored. 
                   Works only with limag=.true.

Back to Top

   Variable:       nswc

   Type:           INTEGER
   Default:        0
   Description:    Number of frequency grid points between (wsfc,wscut)
                   when solving the real-axis Eliashberg equations.
                   Works only with lreal=.true.

Back to Top

   Variable:       nswfc

   Type:           INTEGER
   Default:        0
   Description:    Number of frequency grid points between (0,wsfc)
                   when solving the real-axis Eliashberg equations.
                   Works only with lreal=.true.

Back to Top

   Variable:       muc

   Type:           REAL
   Default:        0.d0
   Description:    Effective Coulomb potential used in the  Eliashberg equations.

Back to Top

   Variable:       nw

   Type:           INTEGER
   Default:        10
   Description:    Number of bins for frequency scan in \delta( e_k - e_k+q - w).

Back to Top

   Variable:      nw_specfun

   Type:           INTEGER
   Default:        100
   Description:    Number of bins for frequency in electron spectral function.

Back to Top

   Variable:      omegamax

   Type:           REAL
   Default:        10
   Description:    Photon energy maximum (in eV) when lindabs == .True.

Back to Top

   Variable:      omegamin

   Type:           REAL
   Default:        0
   Description:    Photon energy minimum (in eV) when lindabs == .True.

Back to Top

   Variable:      omegastep

   Type:           REAL
   Default:        1
   Description:    Steps in photon energy (in eV) when lindabs == .True.

Back to Top

   Variable:       outdir

   Type:           CHARACTER
   Default:        './'
   Description:    Scratch directory.

Back to Top

   Variable:      phonselfen

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the phonon self-energy from the el-ph interaction.

Back to Top

   Variable:      plselfen

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the electron-plasmon self-energy (model). 
                   It requires the definition of  nel, meff and  epsiHEG.

Back to Top

   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.

Back to Top

   Variable:       prtgkk

   Type:           LOGICAL
   Default:        .false.
   Description:    Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, i-band, j-band and modes.
                   Note: Average over degenerate i-band, j-band and modes is performed but not on degenerate k or q-points. 
                   Warning: this produces huge text data in the main output file and considerably slows down the calculation. 
                   Suggestion: Use only 1 k-point (like Gamma). 

Back to Top

   Variable:       pwc

   Type:           REAL
   Default:        1.0
   Description:    Power used to define a non-uniform grid between (wsfc,wscut)
                   when solving the real-axis Eliashberg equations.
                   Works only if lreal=.true.

Back to Top

   Variables:      rand_nq, rand_nk

   Type:           integer
   Default:        1
   Description:    number of random q,k-vectors on the fine mesh

Back to Top

   Variables:      rand_q, rand_k

   Type:           logical
   Default:        false
   Description:    q/k-vectors on the fine mesh are generated randomly

Back to Top

   Variables:      restart

   Type:           logical
   Default:        false
   Description:    Create a restart point every restart_freq q-points from the fine grid during the interpolation stage. 

Back to Top

   Variables:      restart_freq

   Type:           integer
   Default:        100
   Description:    Frequency of restart points during the fine q-grid interpolation phase. This produces restart files called XXX.sigma_restart1

Back to Top

   Variable:      scr_typ

   Type:           INTEGER
   Default:        0
   Description:    If 0 calculates the Lindhard screening, if 1 the Thomas-Fermi screening
                   Only relevant if lscreen == .true.

Back to Top

   Variable:      scattering

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. computes scattering rates. See also scattering_serta for the type of scattering. 

Back to Top

   Variable:      scattering_serta

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. computes scattering rates in the self-energy relaxation time approximation. 
                   See S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) for more information. 

Back to Top

   Variable:      scissor

   Type:           REAL
   Default:        0.0
   Description:    Gives the value of the scissor shift of the gap (in eV). 

Back to Top

   Variable:      smear_rpa

   Type:           REAL
   Default:        0.05d0
   Description:    Smearing for the calculation of the Lindhard function (in eV).
                   Only relevant if lscreen == .true.

Back to Top

   Variable:      specfun_el

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the electron spectral function from the e-ph interaction. 
                   The relevant variables in this case are wmin_specfun, wmax_specfun 
                   and nw_specfun.

Back to Top

   Variable:      specfun_ph

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate the phonon spectral function from the e-ph interaction. 
                   The relevant variables in this case are wmin_specfun, wmax_specfun 
                   and nw_specfun.

Back to Top

   Variable:      specfun_pl

   Type:           LOGICAL
   Default:        .false.
   Description:    Calculate electron-plasmon spectral function. 
                   The relevant variables in this case are wmin_specfun, wmax_specfun 
                   and nw_specfun. See also nel, meff, epsiHEG.      

Back to Top

   Variable:      system_2d

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. the system is two-dimensional (vaccum is in z-direction)  
                   and the k and q meshes are defined in the xy-plane.

Back to Top

   Variable:       tempsmax

   Type:           REAL
   Default:        0.d0
   Description:    Maximum temperature for which the Eliashberg
                   equations are solved. tempsmax should be grater than tempsmin.

Back to Top

   Variable:       tempsmin

   Type:           REAL
   Default:        0.d0
   Description:    Minimum temperature for which the Eliashberg
                   equations are solved. tempsmin should be smaller than tempsmax.

Back to Top

   Variable:       temps(:)

   Type:           REAL 
   Default:        0.d0
   Description:    Specific temperature values temps(1), temps(2), .... for 
                   which the Eliashberg equations are solved. 
                   It only works if tempsmin and tempsmax are not provided.  

Back to Top

   Variables:      time_max

   Type:           REAL
   Default:        1.d+7
   Description:    Maximum CPU time for this run [s].

Back to Top

   Variable:      vme

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. then calculate the velocity matrix elements. !! Currently not working !! 

Back to Top

   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.

Back to Top

   Variable:      wepexst

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. then  prefix.epmatwe files are already on disk
                   (don't recalculate). This is a debugging parameter.

Back to Top

   Variable:       wmax

   Type:           REAL
   Default:        0.3d0
   Description:    Max frequency in \delta( e_k - e_k+q - w).

Back to Top

   Variable:      wmax_specfun

   Type:           REAL
   Default:        0.d0
   Description:    The upper boundary for the frequency in the electron
                   spectral function in [eV].

Back to Top

   Variable:       wmin

   Type:           REAL
   Default:        0.d0
   Description:    Min frequency in \delta( e_k - e_k+q - w).

Back to Top

   Variable:      wmin_specfun

   Type:           REAL
   Default:        0.d0
   Description:    The lower boundary for the frequency in the electron
                   spectral function in [eV].

Back to Top

   Variable:       wscut

   Type:           REAL
   Default:        1.d0
   Description:    Upper limit over frequency integration/summation in the
                   Eliashberg equations in [eV]. For limag=.true., wscut is ignored if 
                   the number of frequency points is given using variable nswi.  

Back to Top

   Variable:       wsfc

   Type:           REAL
   Default:        0.5 * wscut
   Description:    Intermediate frequency between (0,wscut) in the integration
                   of the real-axis Eliashberg equations in [eV].
                   Works only with lreal=.true.

Back to Top

         Variable:       nqs

         Type:           Integer
         Description:    The number of phonon points listed below.

Back to Top

         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

Back to Top

   Variables:      dis_froz_min, dis_froz_max

   Type:           REAL
   Default:        -1d3, -0.9d3
   Description:    Window which includes frozen states for Wannier90
                   See wannier90 documentation.

Back to Top

   Variables:      dis_win_min, dis_win_max

   Type:           REAL
   Default:        -1d3, 1d3
   Description:    Minimum and maximum values of the disentanglement window
                   See wannier90 documentation.

Back to Top

   Variable:       iprint

   Type:           INTEGER
   Default:        2
   Description:    Verbosity level of Wannier90 code
                   See wannier90 documentation.

Back to Top

   Variable:       num_iter

   Type:           INTEGER
   Default:        200
   Description:    Number of iterations passed to Wannier90 for minimization
                   See wannier90 documentation.

Back to Top

   Variables:      proj(:)

   Type:           CHARACTER
   Default:        ''
   Description:    Initial projections used in the Wannier90 calculation.
                   Simple solution is "proj(1) = 'random' "
                   See wannier90 documentation.

Back to Top

   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.

Back to Top

   Variable:       write_wfn

   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. UNK  files are output.  These files must
                   be on disk if wannier_plot = .true.