mirror of https://gitlab.com/QEF/q-e.git
318 lines
11 KiB
Modula-2
318 lines
11 KiB
Modula-2
input_description -distribution {Quantum ESPRESSO} -package PWscf -program projwfc.x {
|
|
|
|
toc {}
|
|
|
|
intro {
|
|
@b {Purpose of projwfc.x:}
|
|
projects wavefunctions onto orthogonalized atomic wavefunctions,
|
|
calculates Lowdin charges, spilling parameter, projected DOS
|
|
(separated into up and down components for LSDA). Alternatively:
|
|
computes the local DOS(E) integrated in volumes given in input
|
|
(see @ref tdosinboxes) or k-resolved DOS (see @ref kresolveddos).
|
|
Atomic projections are written to file "atomic_proj.xml".
|
|
|
|
@b {Structure of the input data:}
|
|
============================
|
|
|
|
@b &PROJWFC
|
|
...
|
|
@b /
|
|
}
|
|
|
|
namelist PROJWFC {
|
|
|
|
var prefix -type CHARACTER {
|
|
info {
|
|
prefix of input file produced by @b pw.x (wavefunctions are needed)
|
|
}
|
|
default { 'pwscf' }
|
|
}
|
|
|
|
var outdir -type CHARACTER {
|
|
info {
|
|
directory containing the input data, i.e. the same as in @b pw.x
|
|
}
|
|
default {
|
|
value of the ESPRESSO_TMPDIR environment variable if set;
|
|
current directory ('./') otherwise
|
|
}
|
|
}
|
|
|
|
var ngauss -type INTEGER {
|
|
default { 0 }
|
|
info {
|
|
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
|
|
}
|
|
}
|
|
|
|
var degauss -type REAL {
|
|
default { 0.0 }
|
|
info { gaussian broadening, Ry (not eV!) }
|
|
}
|
|
|
|
vargroup -type REAL {
|
|
var Emin
|
|
var Emax
|
|
info { min & max energy (eV) for DOS plot }
|
|
default { (band extrema) }
|
|
}
|
|
var DeltaE -type REAL {
|
|
info { energy grid step (eV) }
|
|
}
|
|
|
|
var lsym -type LOGICAL {
|
|
default { .true. }
|
|
info {
|
|
if @b .true. the projections are symmetrized,
|
|
the partial density of states are computed
|
|
if @b .false. the projections are not symmetrized, the partial
|
|
DOS can be computed only in the k-resolved case
|
|
}
|
|
}
|
|
|
|
var diag_basis -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .false. the projections of Kohn-Sham states are
|
|
done on the orthogonalized atomic orbitals
|
|
in the global XYZ coordinate frame.
|
|
if @b .true. the projections of Kohn-Sham states are
|
|
done on the orthogonalized atomic orbitals
|
|
that are rotated to the basis in which the
|
|
atomic occupation matrix is diagonal
|
|
(i.e. local XYZ coordinate frame).
|
|
}
|
|
}
|
|
|
|
var pawproj -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .true. use PAW projectors and all-electron PAW basis
|
|
functions to calculate weight factors for the partial
|
|
densities of states. Following Bloechl, PRB 50, 17953 (1994),
|
|
Eq. (4 & 6), the weight factors thus approximate the real
|
|
charge within the augmentation sphere of each atom.
|
|
Only for PAW, not implemented in the noncolinear case.
|
|
}
|
|
}
|
|
|
|
var filpdos -type CHARACTER {
|
|
info { prefix for output files containing PDOS(E) }
|
|
default { (value of @ref prefix variable) }
|
|
}
|
|
|
|
var filproj -type CHARACTER {
|
|
default { (standard output) }
|
|
info {
|
|
file containing the projections
|
|
}
|
|
}
|
|
|
|
var lwrite_overlaps -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .true., the overlap matrix of the atomic orbitals
|
|
prior to orthogonalization is written to "atomic_proj.xml".
|
|
Does not work together with parallel diagonalization:
|
|
for parallel runs, use "mpirun -np N projwfc.x -nd 1 ... "
|
|
}
|
|
}
|
|
|
|
var lbinary_data -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
CURRENTLY DISABLED.
|
|
if @b .true., write atomic projections to a binary file.
|
|
}
|
|
}
|
|
|
|
var kresolveddos -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .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
|
|
}
|
|
}
|
|
|
|
var tdosinboxes -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .true. compute the local DOS integrated in volumes
|
|
|
|
Volumes are defined as boxes with edges parallel to the unit cell,
|
|
containing the points of the (charge density) FFT grid included within
|
|
@ref irmin and @ref irmax, in the three dimensions:
|
|
|
|
from @ref irmin(j,n) to @ref irmax(j,n) for j=1,2,3 (n=1,@ref n_proj_boxes).
|
|
}
|
|
}
|
|
|
|
var n_proj_boxes -type INTEGER {
|
|
default { 1 }
|
|
info {
|
|
number of boxes where the local DOS is computed
|
|
}
|
|
}
|
|
|
|
multidimension irmin -start 1,1 -end 3,n_proj_boxes -indexes i,n_proj_boxes -type INTEGER {
|
|
default { 1 for each box }
|
|
info {
|
|
|
|
first point of the given box
|
|
|
|
BEWARE: @ref irmin is a 2D array of the form: @ref irmin(3,@ref n_proj_boxes)
|
|
}
|
|
}
|
|
|
|
multidimension irmax -start 1,1 -end 3,n_proj_boxes -indexes i,n_proj_boxes -type INTEGER {
|
|
default { 0 for each box }
|
|
info {
|
|
|
|
last point of the given box;
|
|
( 0 stands for the last point in the FFT grid )
|
|
|
|
BEWARE: @ref irmax is a 2D array of the form: @ref irmax(3,@ref n_proj_boxes)
|
|
}
|
|
}
|
|
|
|
var plotboxes -type LOGICAL {
|
|
default { .false. }
|
|
info {
|
|
if @b .true., the boxes are written in output as @b xsf files with
|
|
3D datagrids, valued 1.0 inside the box volume and 0 outside
|
|
(visualize them as isosurfaces with isovalue 0.5)
|
|
}
|
|
}
|
|
}
|
|
|
|
section -title Notes {
|
|
subsection -title {Format of output files} {
|
|
text {
|
|
Projections are written to standard output, and also to file
|
|
@ref filproj if given as input.
|
|
|
|
The total DOS and the sum of projected DOS are written to file
|
|
"filpdos".pdos_tot.
|
|
|
|
* The format for the collinear, spin-unpolarized case and the
|
|
non-collinear, spin-orbit case is:
|
|
E DOS(E) PDOS(E)
|
|
...
|
|
|
|
* The format for the collinear, spin-polarized case is:
|
|
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
|
|
...
|
|
|
|
* The format for the non-collinear, non spin-orbit case is:
|
|
E DOS(E) PDOSup(E) PDOSdw(E)
|
|
...
|
|
|
|
In the collinear case and the non-collinear, non spin-orbit case
|
|
projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
|
|
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
|
(one file per atomic wavefunction found in the pseudopotential file)
|
|
|
|
* The format for the collinear, spin-unpolarized case is:
|
|
E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
|
|
...
|
|
where LDOS = \sum m=1,2l+1 PDOS_m(E)
|
|
and PDOS_m(E) = projected DOS on atomic wfc with component m
|
|
|
|
* The format for the collinear, spin-polarized case and the
|
|
non-collinear, non spin-orbit case is as above with
|
|
two components for both LDOS(E) and PDOS_m(E)
|
|
|
|
In the non-collinear, spin-orbit case (i.e. if there is at least one
|
|
fully relativistic pseudopotential) wavefunctions are projected
|
|
onto eigenstates of the total angular-momentum.
|
|
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
|
|
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
|
|
and j is the value of the total angular momentum.
|
|
In this case the format is:
|
|
E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
|
|
...
|
|
|
|
If @ref kresolveddos=.true., the k-point index is prepended
|
|
to the formats above, e.g. (collinear, spin-unpolarized case)
|
|
ik E DOS(E) PDOS(E)
|
|
|
|
All DOS(E) are in states/eV plotted vs E in eV
|
|
}
|
|
}
|
|
|
|
subsection -title {Orbital Order} {
|
|
text {
|
|
Order of m-components for each l in the output:
|
|
|
|
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
|
|
|
|
where phi is the azimuthal angle: x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
|
|
This is determined in file upflib/ylmr2.f90 that calculates spherical harmonics.
|
|
|
|
for l=1:
|
|
1 pz (m=0)
|
|
2 px (real combination of m=+/-1 with cosine)
|
|
3 py (real combination of m=+/-1 with sine)
|
|
|
|
for l=2:
|
|
1 dz2 (m=0)
|
|
2 dzx (real combination of m=+/-1 with cosine)
|
|
3 dzy (real combination of m=+/-1 with sine)
|
|
4 dx2-y2 (real combination of m=+/-2 with cosine)
|
|
5 dxy (real combination of m=+/-2 with sine)
|
|
}
|
|
}
|
|
|
|
subsection -title {Defining boxes for the Local DOS(E)} {
|
|
text {
|
|
Boxes are specified using the variables @ref irmin and @ref irmax:
|
|
|
|
FFT grid points are included from irmin(j,n) to irmax(j,n)
|
|
for j=1,2,3 and n=1,...,@ref n_proj_boxes
|
|
|
|
@ref irmin and @ref irmax range from 1 to nr1 or nr2 or nr3
|
|
|
|
Values larger than nr1/2/3 or smaller than 1 are folded
|
|
to the unit cell.
|
|
|
|
If @ref irmax<@ref irmin FFT grid points are included from 1 to irmax
|
|
and from irmin to nr1/2/3.
|
|
}
|
|
}
|
|
|
|
subsection -title {Important notices} {
|
|
text {
|
|
The tetrahedron method is used if
|
|
|
|
- the input data file has been produced by pw.x using the option
|
|
occupations='tetrahedra', AND
|
|
|
|
- a value for degauss is not given as input to namelist &projwfc
|
|
|
|
* Gaussian broadening is used in all other cases:
|
|
|
|
- if @ref degauss is set to some value in namelist &PROJWFC, that value
|
|
(and the optional value for ngauss) is used
|
|
|
|
- if @ref degauss is NOT set to any value in namelist &PROJWFC, the
|
|
value of @ref degauss and of @ref ngauss are read from the input data
|
|
file (they will be the same used in the pw.x calculations)
|
|
|
|
- if @ref degauss is NOT set to any value in namelist &PROJWFC, AND
|
|
there is no value of @ref degauss and of @ref ngauss in the input data
|
|
file, @ref degauss=@ref DeltaE (in Ry) and @ref ngauss=0 will be used
|
|
|
|
|
|
Obsolete variables, ignored:
|
|
io_choice
|
|
smoothing
|
|
}
|
|
}
|
|
}
|
|
}
|