mirror of https://gitlab.com/QEF/q-e.git
154 lines
5.8 KiB
Plaintext
154 lines
5.8 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: postahc.x / PHonon / Quantum ESPRESSO (version: 6.7GPU)
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------------------------------------------------------------------------
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Purpose of postahc.x:
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- Read the electron-phonon quantities calculated by ph.x with the
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electron_phonon='ahc' option.
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- Calculate the phonon-induced electron self-energy in the full matrix form
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at a given temperature.
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Structure of the input data:
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========================================================================
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&INPUT
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...specs of namelist variables...
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/
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========================================================================
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NAMELIST: &INPUT
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+--------------------------------------------------------------------
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Variable: ahc_dir
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Type: CHARACTER
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Status: REQUIRED
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Description: Directory where the binary files are located.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nk
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Type: INTEGER
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Status: REQUIRED
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Description: Number of k points. Must be identical to that of the preceding SCF or NSCF run.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nbnd
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Type: INTEGER
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Status: REQUIRED
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Description: Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nat
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Type: INTEGER
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Status: REQUIRED
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Description: Number of atoms. Must be identical to nat of the preceding pw.x and ph.x
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runs.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nq
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Type: INTEGER
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Status: REQUIRED
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Description: Number of q points. Must be identical to that of the preceding ph.x run
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with electron_phonon='ahc'.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ahc_nbnd
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Type: INTEGER
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Status: REQUIRED
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Description: Number of bands for which the electron self-energy is to be computed. Must be
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identical to ahc_nbnd of the ph.x run with electron_phonon='ahc'.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ahc_nbndskip
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Type: INTEGER
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Default: 0
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Description: Number of bands to exclude when computing the self-energy. Must be identical to
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ahc_nbndskip of the ph.x run with electron_phonon='ahc'.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: flvec
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Type: CHARACTER
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Status: REQUIRED
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Description: File containing the normalized phonon displacements written by matdyn.x.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: eta
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Type: REAL
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Status: REQUIRED
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Description: Magnitude of the small imaginary component included to smooth the energy
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denominators, in Ry.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: temp_kelvin
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Type: REAL
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Status: REQUIRED
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Description: Temperature in Kelvins at which the electron self-energy is calculated.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: efermi
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Type: REAL
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Status: REQUIRED
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Description: Fermi energy of the electrons in Ry.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: amass_amu(i), i=1,nat
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Type: REAL
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Status: REQUIRED
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Description: Mass for each atom in atomic mass unit. In postahc.x, "amass_amu" must be
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set for each atom, not for each atom type as in other programs.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: skip_upperfan
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Type: LOGICAL
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Default: .false.
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Description: If .true., skip calculation of the upper Fan self-energy.
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If .false., ahc_upfan_iq#.bin files must be present in "ahc_dir".
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: skip_dw
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Type: LOGICAL
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Default: .false.
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Description: If .true., skip calculation of the Debye-Waller self-energy.
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If .false., ahc_dw.bin file must be present in "ahc_dir".
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Thu Apr 22 16:23:23 CEST 2021
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