Input File Description

Program: molecularpdos.x / PWscf / Quantum Espresso (version: 6.8)

TABLE OF CONTENTS

INTRODUCTION

&INPUTMOPDOS

xmlfile_full | xmlfile_part | i_atmwfc_beg_full | i_atmwfc_end_full | i_atmwfc_beg_part | i_atmwfc_end_part | i_bnd_beg_full | i_bnd_end_full | i_bnd_beg_part | i_bnd_end_part | fileout | ngauss | degauss | Emin | Emax | DeltaE | kresolveddos

Notes

Format of output files
Important notices

INTRODUCTION

Purpose of molecularpdos.x:
    Takes the projections onto orthogonalized atomic wavefunctions
    as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
    to build an LCAO-like representation of the eigenvalues of a system
    "full" and "part" of it (each should provide its own atomic_proj.xml file).
    Then the eigenvectors of the full system are projected onto the ones
    of the part. For example, to decompose the PDOS of an adsorbed molecule
    into its molecular orbital, as determined by a gas-phase calculation.

Reference:
    An explanation of the keywords and the implementation
    is provided in Scientific Reports | 6:24603 (2016)
    DOI: 10.1038/srep24603 (Supp. Info).


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

   &INPUTMOPDOS
     ...
   /
   

Namelist: &INPUTMOPDOS

xmlfile_full, xmlfile_part CHARACTER
xml files with atomic projections (produced by projwfc.x)
for the full system and its molecular part
         
i_atmwfc_beg_full INTEGER
Default: 1
first atomic wavefunction of the full system
considered for the projection
         
i_atmwfc_end_full INTEGER
Default: 0, i.e., all atomic wavefunctions
last atomic wavefunction of the full system
considered for the projection
         
i_atmwfc_beg_part INTEGER
Default: 1
first atomic wavefunction of the molecular part
considered for the projection
         
i_atmwfc_end_part INTEGER
Default: 0, i.e., all atomic wavefunctions
first atomic wavefunction of the molecular part
considered for the projection
         
i_bnd_beg_full INTEGER
Default: 1
first eigenstate of the full system to be taken
into account for the projection
         
i_bnd_end_full INTEGER
Default: 0, i.e., all eigenstates
last eigenstate of the full system to be taken
into account for the projection
         
i_bnd_beg_part INTEGER
Default: 1
first eigenstate of the molecular part to be taken
into account for the projection
         
i_bnd_end_part INTEGER
Default: 0, i.e., all eigenstates
last eigenstate of the molecular part to be taken
into account for the projection
         
fileout CHARACTER
Default: 'molecularpdos'
 prefix for output files containing molecular PDOS(E)
         
ngauss INTEGER
Default: 0
Type of gaussian broadening:
    0 ... Simple Gaussian (default)
    1 ... Methfessel-Paxton of order 1
   -1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
  -99 ... Fermi-Dirac function
         
degauss REAL
Default: 0.0
 gaussian broadening, Ry (not eV!)
         
Emin, Emax REAL
Default: (band extrema)
 min & max energy (eV) for DOS plot
         
DeltaE REAL
Default: 0.01
 energy grid step (eV)
         
kresolveddos LOGICAL
Default: .false.
if .true. the k-resolved DOS is computed: not summed over
all k-points but written as a function of the k-point index.
In this case all k-point weights are set to unity
         

Notes

Format of output files

Projections are written to standard output.

The molecular projected DOS is written to the file "fileout".mopdos.

* The format for the spin-unpolarized case is:
      index_of_molecular_orbital E MOPDOS(E)
      ...

* The format for the collinear, spin-polarized case is:
      index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
      ...

The file "fileout".mopdos_tot contains the sum
over the molecular orbitals.

* The format for the spin-unpolarized case is:
      E MOPDOS(E)
      ...

* The format for the collinear, spin-polarized case is:
      E MOPDOSup(E) MOPDOSdw(E)
      ...

All DOS(E) are in states/eV plotted vs E in eV
         

Important notices

* The atomic wavefunctions identified by the ranges
  i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
  i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
  should correspond to the same atomic states. See the
  header of the output of projwfc.x for more information.

* If using k-points, the same unit cell and the same
  k-points should be used in computing the molecular part,
  unless you really know what you are doing.

* The tetrahedron method is presently not implemented.

* Gaussian broadening is used in all cases
  (with ngauss and degauss values from input).
         
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021.