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).
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