mirror of https://gitlab.com/QEF/q-e.git
61 lines
2.7 KiB
Plaintext
61 lines
2.7 KiB
Plaintext
!
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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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!
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! outdir temporary directory (as in PWscf)
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! prefixt 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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! prefixl prefix for the file containing only the
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! left lead
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! prefixs prefix for the file containing the
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! scattering region
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! prefixr prefix for the file containing only the
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! right lead
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! band_file file on which the complex bands are saved
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! tran_file file where the transmission is written
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! save_file 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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! fil_loc file on/from which the 2D eigenvalue problem data
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! are saved/read
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! lwrite_cond if .t. save the data necessary for PWCOND in save_file
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! lread_cond if .t. read the data necessary for PWCOND from save_file
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! lwrite_loc if .t. save 2D eigenvalue problem result in fil_loc
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! lread_loc if .t. read 2D eigenvalue problem result from fil_loc
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! ikind 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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! iofspin spin index for which the calculations are performed
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! llocal if .t. calculations are done with only local part of PP
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! bdl right boundary of the left lead (left one is supposed to be at 0)
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! bds 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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! bdr 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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! nz1 the number of subslabs in the slab (to calculate integrals)
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! energy0 initial energy
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! denergy energy step (if denergy=0.0 the energy is read from the list)
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! nenergy 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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! ecut2d 2-D cutoff
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! ewind the energy window for reduction of 2D plane wave basis set (in XY)
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! epsproj accuracy of 2D basis set reduction
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! orbj_in the initial orbital for projecting the transmission
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! orbj_fin the final orbital for projecting the transmission
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!
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!
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! Cards after the namelist:
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!
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! Number of k_\perp points
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! kx, ky, weight
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! number of energy points
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!
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