*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pwcond.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ This program computes the transmittance of a system and/or its complex band structure. It is controlled through the following variables in the namelist inputcond. Structure of the input data: ============================ &INPUTCOND ... / ======================================================================== NAMELIST: &INPUTCOND +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: temporary directory (as in PWscf) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixt Type: CHARACTER Description: prefix for the file (as in PWscf) containing all the regions (left lead + scatt. reg. + right lead) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixl Type: CHARACTER Description: prefix for the file containing only the left lead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixs Type: CHARACTER Description: prefix for the file containing the scattering region +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefixr Type: CHARACTER Description: prefix for the file containing only the right lead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tran_prefix Type: CHARACTER Default: none See: recover Description: if tran_prefix is specified the program will save partial results of a transmission calculation (ikind .GE. 1) in a specific directory (outdir/tran_prefix.cond_save) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.D+7, or 150 days, i.e. no time limit See: tran_prefix Description: jobs stops after max_seconds elapsed time (wallclock time). It can be enabled only if tran_prefix is specified. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: recover Type: LOGICAL Default: .FALSE. See: tran_prefix Description: restarts a previously interrupted transmission calculation (only if tran_prefix was specified). It can also be used to gather partial results from a calculation that was split by using start_e,last_e and/or start_k,last_k (see corresponding keywords). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: band_file Type: CHARACTER Description: file on which the complex bands are saved +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tran_file Type: CHARACTER Description: file where the transmission is written +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: save_file Type: CHARACTER Description: file where the data necessary for PWCOND are written so that no prefix files of PW are longer needed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fil_loc Type: CHARACTER Description: file on/from which the 2D eigenvalue problem data are saved/read +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lwrite_cond Type: LOGICAL Description: if .t. save the data necessary for PWCOND in save_file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: loop_ek Type: LOGICAL Description: if .t. the energy loop is outside the k-point loop +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lread_cond Type: LOGICAL Description: if .t. read the data necessary for PWCOND from save_file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lwrite_loc Type: LOGICAL Description: if .t. save 2D eigenvalue problem result in fil_loc +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lread_loc Type: LOGICAL Description: if .t. read 2D eigenvalue problem result from fil_loc +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ikind Type: INTEGER Description: The kind of conductance calculation: ikind=0 - just complex band structure (CBS) calculation ikind=1 - conductance calculation with identical left and right leads ikind=2 - conductance calculation with different left and right leads +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iofspin Type: INTEGER Description: spin index for which the calculations are performed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tk_plot Type: INTEGER Description: if > 0, plot T(kx,ky) at each energy in the region [tk_plot x full BZ] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: llocal Type: LOGICAL Description: if .t. calculations are done with only local part of PP +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bdl Type: REAL Description: right boundary of the left lead (left one is supposed to be at 0) (in units of lattice parameter "alat" defined in the scf run) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bds Type: REAL Description: right boundary of the scatt. reg. (left one is at 0 if prefixs is used and = bdl if prefixt is used) (in units of lattice parameter "alat" defined in the scf run) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: bdr Type: REAL Description: right boundary of the right lead (left one is at 0 if prefixr is used and = bds if prefixt is used) (in units of lattice parameter "alat" defined in the scf run) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nz1 Type: INTEGER Description: the number of subslabs in the slab (to calculate integrals) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: energy0 Type: REAL Description: initial energy +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: denergy Type: REAL Description: energy step (if denergy=0.0 the energy is read from the list) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nenergy Type: INTEGER Description: number of energies WARNING: the energy in input file is given in eV taken from Ef, and denergy should be negative +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start_e Type: INTEGER Default: 1 See: last_e Description: if start_e > 1, the scattering problem is solved only for those energies with index between start_e and last_e in the energy list. NOTE: start_e <= last_e and start_e <= nenergy must be satisfied +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_e Type: INTEGER Default: nenergy See: start_e Description: index of the last energy to be computed. If last_e > nenergy, then last_e will be automatically set to nenergy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: start_k Type: INTEGER Default: 1 See: last_k Description: if start_k > 1, the scattering problem is solved only for those k-points with index between start_k and last_k in the k-point list. In order to recover the full transmission (i.e. integrated over the full Brillouin Zone) at the end, perform the partial runs specifying a value for tran_prefix (the restart directory), then put all the partial transmission files 'transmission_k#_e#' inside a unique restart directory and run pwcond.x with recover=.TRUE. (without specifying any value for start_k and last_k). NOTE: start_k <= last_k must be satisfied and start_k must also not be greater than the actual number of k-point in the list (if you compute the grid automatically by specifying the grid size and shifts, you can use kpoints.x to check that number). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_k Type: INTEGER Default: nenergy See: start_k Description: index of the last k-point to be computed. If last_k is bigger than the actual number of points in the list, then it will be set to that number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ecut2d Type: REAL Description: 2-D cutoff +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ewind Type: REAL Description: the energy window for reduction of 2D plane wave basis set (in XY) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsproj Type: REAL Description: accuracy of 2D basis set reduction +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: orbj_in Type: REAL Description: the initial orbital for projecting the transmission +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: orbj_fin Type: REAL Description: the final orbital for projecting the transmission +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nkpts kx(1) ky(1) weight(1) kx(2) ky(2) weight(2) . . . kx(nkpts) ky(nkpts) weight(nkpts) nenergy ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nkpts Type: INTEGER Description: Number of k_\perp points +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: kx, ky, weight Type: REAL Description: k-point coordinates and weights +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nenergy Type: INTEGER Description: number of energy points +-------------------------------------------------------------------- ===END OF CARD========================================================== This file has been created by helpdoc utility on Fri Mar 03 06:56:24 UTC 2017