Input File Description

Program: postahc.x / PHonon / Quantum ESPRESSO (version: 7.0)

TABLE OF CONTENTS

INTRODUCTION

&INPUT

ahc_dir | nk | nbnd | nat | nq | ahc_nbnd | ahc_nbndskip | flvec | eta | temp_kelvin | efermi | amass_amu | skip_upperfan | skip_dw

INTRODUCTION

Purpose of postahc.x:

- Read the electron-phonon quantities calculated by ph.x with the
electron_phonon='ahc' option.

- Calculate the phonon-induced electron self-energy in the full matrix form
at a given temperature.

Structure of the input data:
========================================================================

&INPUT
   ...specs of namelist variables...
/

Namelist: &INPUT

ahc_dir CHARACTER
Status: REQUIRED 
Directory where the binary files are located.
nk INTEGER
Status: REQUIRED 
Number of k points. Must be identical to that of the preceding SCF or NSCF run.
nbnd INTEGER
Status: REQUIRED 
Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run.
nat INTEGER
Status: REQUIRED 
Number of atoms. Must be identical to nat of the preceding pw.x and ph.x
runs.
nq INTEGER
Status: REQUIRED 
Number of q points. Must be identical to that of the preceding ph.x run
with electron_phonon='ahc'.
ahc_nbnd INTEGER
Status: REQUIRED 
Number of bands for which the electron self-energy is to be computed. Must be
identical to ahc_nbnd of the ph.x run with electron_phonon='ahc'.
ahc_nbndskip INTEGER
Default: 0 
Number of bands to exclude when computing the self-energy. Must be identical to
ahc_nbndskip of the ph.x run with electron_phonon='ahc'.
flvec CHARACTER
Status: REQUIRED 
File containing the normalized phonon displacements written by matdyn.x.
eta REAL
Status: REQUIRED 
Magnitude of the small imaginary component included to smooth the energy
denominators, in Ry.
temp_kelvin REAL
Status: REQUIRED 
Temperature in Kelvins at which the electron self-energy is calculated.
efermi REAL
Status: REQUIRED 
Fermi energy of the electrons in Ry.
amass_amu(i), i=1,nat REAL
Status: REQUIRED 
Mass for each atom in atomic mass unit. In postahc.x, amass_amu must be
set for each atom, not for each atom type as in other programs.
skip_upperfan LOGICAL
Default: .false. 
If .true., skip calculation of the upper Fan self-energy.
If .false., ahc_upfan_iq#.bin files must be present in ahc_dir.
skip_dw LOGICAL
Default: .false. 
If .true., skip calculation of the Debye-Waller self-energy.
If .false., ahc_dw.bin file must be present in ahc_dir.
This file has been created by helpdoc utility on Sat Dec 18 20:08:41 CET 2021.