mirror of https://gitlab.com/QEF/q-e.git
388 lines
15 KiB
Plaintext
388 lines
15 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: pwcond.x / PWscf / Quantum ESPRESSO (version: 7.4)
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------------------------------------------------------------------------
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This program computes the transmittance of a system and/or its
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complex band structure.
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It is controlled through the following variables
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in the namelist inputcond.
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Structure of the input data:
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============================
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&INPUTCOND
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...
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/
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========================================================================
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NAMELIST: &INPUTCOND
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: temporary directory (as in PWscf)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: prefixt
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Type: CHARACTER
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Description: prefix for the file (as in PWscf) containing all the
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regions (left lead + scatt. reg. + right lead)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: prefixl
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Type: CHARACTER
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Description: prefix for the file containing only the left lead
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: prefixs
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Type: CHARACTER
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Description: prefix for the file containing the scattering region
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: prefixr
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Type: CHARACTER
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Description: prefix for the file containing only the right lead
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tran_prefix
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Type: CHARACTER
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Default: none
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See: recover
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Description: if tran_prefix is specified the program will save partial results
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of a transmission calculation (ikind .GE. 1) in a specific
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directory (outdir/tran_prefix.cond_save)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: max_seconds
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Type: REAL
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Default: 1.D+7, or 150 days, i.e. no time limit
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See: tran_prefix
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Description: jobs stops after max_seconds elapsed time (wallclock time).
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It can be enabled only if tran_prefix is specified.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: recover
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Type: LOGICAL
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Default: .FALSE.
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See: tran_prefix
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Description: restarts a previously interrupted transmission calculation (only if
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tran_prefix was specified). It can also be used to gather partial
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results from a calculation that was split by using start_e,last_e
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and/or start_k,last_k (see corresponding keywords).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: band_file
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Type: CHARACTER
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Description: file on which the complex bands are saved
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tran_file
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Type: CHARACTER
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Description: file where the transmission is written
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: save_file
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Type: CHARACTER
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Description: file where the data necessary for PWCOND are written
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so that no prefix files of PW are longer needed
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: fil_loc
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Type: CHARACTER
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Description: file on/from which the 2D eigenvalue problem data are
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saved/read
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lwrite_cond
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Type: LOGICAL
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Description: if .t. save the data necessary for PWCOND in save_file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: loop_ek
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Type: LOGICAL
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Description: if .t. the energy loop is outside the k-point loop
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lread_cond
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Type: LOGICAL
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Description: if .t. read the data necessary for PWCOND from save_file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lwrite_loc
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Type: LOGICAL
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Description: if .t. save 2D eigenvalue problem result in fil_loc
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lread_loc
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Type: LOGICAL
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Description: if .t. read 2D eigenvalue problem result from fil_loc
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ikind
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Type: INTEGER
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Description: The kind of conductance calculation:
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ikind=0 - just complex band structure (CBS) calculation
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ikind=1 - conductance calculation with identical
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left and right leads
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ikind=2 - conductance calculation with different
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left and right leads
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: iofspin
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Type: INTEGER
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Description: spin index for which the calculations are performed
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tk_plot
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Type: INTEGER
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Description: if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ]
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: llocal
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Type: LOGICAL
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Description: if .t. calculations are done with only local part of PP
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: bdl
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Type: REAL
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Description: right boundary of the left lead (left one is supposed to be at 0)
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(in units of lattice parameter "alat" defined in the scf run)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: bds
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Type: REAL
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Description: right boundary of the scatt. reg. (left one is at 0 if prefixs
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is used and = bdl if prefixt is used)
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(in units of lattice parameter "alat" defined in the scf run)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: bdr
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Type: REAL
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Description: right boundary of the right lead (left one is at 0 if prefixr
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is used and = bds if prefixt is used)
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(in units of lattice parameter "alat" defined in the scf run)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nz1
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Type: INTEGER
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Description: the number of subslabs in the slab (to calculate integrals)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: energy0
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Type: REAL
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Description: initial energy
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: denergy
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Type: REAL
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Description: energy step (if denergy=0.0 the energy is read from the list)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nenergy
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Type: INTEGER
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Description: number of energies
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WARNING: the energy in input file is given in eV taken from Ef,
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and denergy should be negative
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: start_e
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Type: INTEGER
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Default: 1
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See: last_e
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Description: if start_e > 1, the scattering problem is solved only for those
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energies with index between start_e and last_e in the energy list.
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NOTE: start_e <= last_e and start_e <= nenergy must be satisfied
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: last_e
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Type: INTEGER
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Default: nenergy
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See: start_e
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Description: index of the last energy to be computed. If last_e > nenergy,
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then last_e will be automatically set to nenergy.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: start_k
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Type: INTEGER
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Default: 1
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See: last_k
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Description: if start_k > 1, the scattering problem is solved only for those
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k-points with index between start_k and last_k in the k-point list.
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In order to recover the full transmission (i.e. integrated over the
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full Brillouin Zone) at the end, perform the partial runs specifying
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a value for tran_prefix (the restart directory), then put all the
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partial transmission files 'transmission_k#_e#' inside a unique
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restart directory and run pwcond.x with recover=.TRUE. (without
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specifying any value for start_k and last_k).
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NOTE: start_k <= last_k must be satisfied and start_k must also
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not be greater than the actual number of k-point in the list
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(if you compute the grid automatically by specifying the grid
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size and shifts, you can use kpoints.x to check that number).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: last_k
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Type: INTEGER
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Default: nenergy
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See: start_k
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Description: index of the last k-point to be computed. If last_k is bigger than the
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actual number of points in the list, then it will be set to that number.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ecut2d
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Type: REAL
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Description: 2-D cutoff
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ewind
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Type: REAL
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Description: the energy window for reduction of 2D plane wave basis set (in XY)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: epsproj
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Type: REAL
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Description: accuracy of 2D basis set reduction
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: orbj_in
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Type: REAL
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Description: the initial orbital for projecting the transmission
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: orbj_fin
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Type: REAL
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Description: the final orbital for projecting the transmission
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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CARD:
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/////////////////////////////////////////
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// Syntax: //
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/////////////////////////////////////////
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nkpts
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kx(1) ky(1) weight(1)
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kx(2) ky(2) weight(2)
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. . .
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kx(nkpts) ky(nkpts) weight(nkpts)
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nenergy
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/////////////////////////////////////////
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DESCRIPTION OF ITEMS:
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+--------------------------------------------------------------------
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Variable: nkpts
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Type: INTEGER
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Description: Number of k_\perp points
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: kx, ky, weight
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Type: REAL
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Description: k-point coordinates and weights
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nenergy
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Type: INTEGER
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Description: number of energy points
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+--------------------------------------------------------------------
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===END OF CARD==========================================================
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This file has been created by helpdoc utility on Wed Oct 16 19:25:25 CEST 2024
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