# Input File Description

## Program: molecularpdos.x / PWscf / Quantum ESPRESSO (version: 7.2)

> ### 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

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i_atmwfc_beg_full | INTEGER
Default: | 1

>     first atomic wavefunction of the full system
>     considered for the projection

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i_atmwfc_end_full | INTEGER
Default: | 0, i.e., all atomic wavefunctions

>     last atomic wavefunction of the full system
>     considered for the projection

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i_atmwfc_beg_part | INTEGER
Default: | 1

>     first atomic wavefunction of the molecular part
>     considered for the projection

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i_atmwfc_end_part | INTEGER
Default: | 0, i.e., all atomic wavefunctions

>     first atomic wavefunction of the molecular part
>     considered for the projection

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i_bnd_beg_full | INTEGER
Default: | 1

>     first eigenstate of the full system to be taken
>     into account for the projection

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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

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i_bnd_beg_part | INTEGER
Default: | 1

>     first eigenstate of the molecular part to be taken
>     into account for the projection

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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

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fileout | CHARACTER
Default: | 'molecularpdos'

>      prefix for output files containing molecular PDOS(E)

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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

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degauss | REAL
Default: | 0.0

>      gaussian broadening, Ry (not eV!)

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Emin, Emax | REAL
Default: | (band extrema)

>      min & max energy (eV) for DOS plot

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DeltaE | REAL
Default: | 0.01

>      energy grid step (eV)

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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

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> ### 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 Sat Mar 18 15:50:16 CET 2023.