mirror of https://gitlab.com/QEF/q-e.git
204 lines
6.2 KiB
XML
204 lines
6.2 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum ESPRESSO" package="PWscf" program="molecularpdos.x" >
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<toc>
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</toc>
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<intro>
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<b>Purpose of molecularpdos.x:</b>
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Takes the projections onto orthogonalized atomic wavefunctions
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as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
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to build an LCAO-like representation of the eigenvalues of a system
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"full" and "part" of it (each should provide its own atomic_proj.xml file).
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Then the eigenvectors of the full system are projected onto the ones
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of the part. For example, to decompose the PDOS of an adsorbed molecule
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into its molecular orbital, as determined by a gas-phase calculation.
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Reference:
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An explanation of the keywords and the implementation
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is provided in Scientific Reports | 6:24603 (2016)
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<a href="https://doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
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<b>Structure of the input data:</b>
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============================
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<b>&INPUTMOPDOS</b>
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...
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<b>/</b>
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</intro>
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<namelist name="INPUTMOPDOS" >
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<vargroup type="CHARACTER" >
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<var name="xmlfile_full" >
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</var>
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<var name="xmlfile_part" >
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</var>
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<info>
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xml files with atomic projections (produced by projwfc.x)
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for the full system and its molecular part
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</info>
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</vargroup>
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<var name="i_atmwfc_beg_full" type="INTEGER" >
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<default> 1
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</default>
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<info>
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first atomic wavefunction of the full system
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considered for the projection
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</info>
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</var>
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<var name="i_atmwfc_end_full" type="INTEGER" >
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<default> 0, i.e., all atomic wavefunctions
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</default>
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<info>
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last atomic wavefunction of the full system
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considered for the projection
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</info>
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</var>
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<var name="i_atmwfc_beg_part" type="INTEGER" >
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<default> 1
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</default>
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<info>
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first atomic wavefunction of the molecular part
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considered for the projection
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</info>
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</var>
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<var name="i_atmwfc_end_part" type="INTEGER" >
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<default> 0, i.e., all atomic wavefunctions
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</default>
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<info>
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first atomic wavefunction of the molecular part
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considered for the projection
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</info>
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</var>
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<var name="i_bnd_beg_full" type="INTEGER" >
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<default> 1
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</default>
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<info>
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first eigenstate of the full system to be taken
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into account for the projection
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</info>
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</var>
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<var name="i_bnd_end_full" type="INTEGER" >
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<default> 0, i.e., all eigenstates
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</default>
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<info>
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last eigenstate of the full system to be taken
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into account for the projection
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</info>
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</var>
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<var name="i_bnd_beg_part" type="INTEGER" >
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<default> 1
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</default>
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<info>
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first eigenstate of the molecular part to be taken
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into account for the projection
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</info>
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</var>
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<var name="i_bnd_end_part" type="INTEGER" >
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<default> 0, i.e., all eigenstates
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</default>
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<info>
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last eigenstate of the molecular part to be taken
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into account for the projection
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</info>
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</var>
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<var name="fileout" type="CHARACTER" >
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<info> prefix for output files containing molecular PDOS(E)
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</info>
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<default> 'molecularpdos'
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</default>
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</var>
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<var name="ngauss" type="INTEGER" >
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<default> 0
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</default>
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<info>
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Type of gaussian broadening:
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0 ... Simple Gaussian (default)
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1 ... Methfessel-Paxton of order 1
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-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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-99 ... Fermi-Dirac function
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</info>
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</var>
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<var name="degauss" type="REAL" >
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<default> 0.0
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</default>
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<info> gaussian broadening, Ry (not eV!)
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</info>
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</var>
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<vargroup type="REAL" >
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<var name="Emin" >
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</var>
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<var name="Emax" >
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</var>
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<info> min & max energy (eV) for DOS plot
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</info>
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<default> (band extrema)
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</default>
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</vargroup>
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<var name="DeltaE" type="REAL" >
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<default> 0.01
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</default>
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<info> energy grid step (eV)
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</info>
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</var>
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<var name="kresolveddos" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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if .true. the k-resolved DOS is computed: not summed over
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all k-points but written as a function of the k-point index.
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In this case all k-point weights are set to unity
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</info>
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</var>
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</namelist>
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<section title="Notes" >
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<subsection title="Format of output files" >
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<text>
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Projections are written to standard output.
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The molecular projected DOS is written to the file "fileout".mopdos.
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* The format for the spin-unpolarized case is:
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index_of_molecular_orbital E MOPDOS(E)
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...
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* The format for the collinear, spin-polarized case is:
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index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
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...
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The file "fileout".mopdos_tot contains the sum
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over the molecular orbitals.
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* The format for the spin-unpolarized case is:
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E MOPDOS(E)
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...
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* The format for the collinear, spin-polarized case is:
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E MOPDOSup(E) MOPDOSdw(E)
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...
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All DOS(E) are in states/eV plotted vs E in eV
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</text>
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</subsection>
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<subsection title="Important notices" >
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<text>
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* The atomic wavefunctions identified by the ranges
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i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
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i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
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should correspond to the same atomic states. See the
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header of the output of projwfc.x for more information.
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* If using k-points, the same unit cell and the same
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k-points should be used in computing the molecular part,
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unless you really know what you are doing.
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* The tetrahedron method is presently not implemented.
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* Gaussian broadening is used in all cases
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(with ngauss and degauss values from input).
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</text>
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</subsection>
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</section>
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</input_description>
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