mirror of https://gitlab.com/QEF/q-e.git
114 lines
4.3 KiB
Plaintext
114 lines
4.3 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: pw2gw.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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Purpose of pw2gw.x:
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Optical properties in single-particle approach (Fermi Golden Rule).
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Interface with GW and excitonic codes.
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The code computes and writes ("matrixelements" file) the optical matrix elemenents in the
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dipole approximation.
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The code computes the imaginary part of the dielectric tensor xx, yy and zz ("epsX.dat", "epsY.dat",
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"epsZ.dat") and the average ("epsTOT.dat")
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Structure of the input data:
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============================
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&INPUTPP
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...
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/
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: STRING
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Status: MANDATORY
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Description: the first part of the name of all the file written by the code
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should be equal to the value given in the main calculations.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: STRING
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Default: "./"
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Description: the scratch directory where the massive data-files are written
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: what
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Type: STRING
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Default: "gw"
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Description: "gw" : Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
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and imaginary part of the dielectric function.
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"gmaps": write g-maps for each processor in a file "fort.'100 + processor number'"
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: qplda
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Type: LOGICAL
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Default: .FALSE.
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Description: if .TRUE. write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxcdiag
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Type: LOGICAL
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Default: .FALSE.
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Description: if .TRUE. calculates the expectation value of the exchange and correlation potential
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on all the Kohn-Sham states and write it into the "vxcdiag.dat" file.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vkb
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Type: LOGICAL
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Default: .FALSE.
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Description: if .TRUE. use Kleyman-Bylander projectors to write additional informatio into fort.15 file
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(Still in development)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: Emin
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Type: REAL
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Default: 0.0
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Description: Starting photon energy for which the dielectric function is calculated (in eV)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: Emax
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Type: REAL
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Default: 30.0
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Description: Highest photon energy for which the dielectric function is calculated (in eV)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: DeltaE
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Type: REAL
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Default: 0.05
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Description: Energy step with which the dielectric function is calculated (in eV)
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Dec 15 09:55:22 CET 2023
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