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 [tdosinboxes]) or k-resolved DOS (see [kresolveddos]).
Atomic projections are written to file "atomic_proj.xml".
Structure of the input data:
============================
&PROJWFC
...
/
prefix of input file produced by pw.x (wavefunctions are needed)
'pwscf'
directory containing the input data, i.e. the same as in pw.x
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
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
0.0
gaussian broadening, Ry (not eV!)
min & max energy (eV) for DOS plot
(band extrema)
energy grid step (eV)
.true.
if .true. the projections are symmetrized,
the partial density of states are computed
if .false. the projections are not symmetrized, the partial
DOS can be computed only in the k-resolved case
.false.
if .false. the projections of Kohn-Sham states are
done on the orthogonalized atomic orbitals
in the global XYZ coordinate frame.
if .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).
.false.
if .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.
prefix for output files containing PDOS(E)
(value of [prefix] variable)
(standard output)
file containing the projections
.false.
if .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 ... "
.false.
CURRENTLY DISABLED.
if .true., write atomic projections to a binary file.
.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
.false.
if .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
[irmin] and [irmax], in the three dimensions:
from [irmin](j,n) to [irmax](j,n) for j=1,2,3 (n=1,[n_proj_boxes]).
1
number of boxes where the local DOS is computed
1 for each box
first point of the given box
BEWARE: [irmin] is a 2D array of the form: [irmin](3,[n_proj_boxes])
0 for each box
last point of the given box;
( 0 stands for the last point in the FFT grid )
BEWARE: [irmax] is a 2D array of the form: [irmax](3,[n_proj_boxes])
.false.
if .true., the boxes are written in output as xsf files with
3D datagrids, valued 1.0 inside the box volume and 0 outside
(visualize them as isosurfaces with isovalue 0.5)
Projections are written to standard output, and also to file
[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 [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
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)
Boxes are specified using the variables [irmin] and [irmax]:
FFT grid points are included from irmin(j,n) to irmax(j,n)
for j=1,2,3 and n=1,...,[n_proj_boxes]
[irmin] and [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 [irmax]<[irmin] FFT grid points are included from 1 to irmax
and from irmin to nr1/2/3.
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 [degauss] is set to some value in namelist &PROJWFC, that value
(and the optional value for ngauss) is used
- if [degauss] is NOT set to any value in namelist &PROJWFC, the
value of [degauss] and of [ngauss] are read from the input data
file (they will be the same used in the pw.x calculations)
- if [degauss] is NOT set to any value in namelist &PROJWFC, AND
there is no value of [degauss] and of [ngauss] in the input data
file, [degauss]=[DeltaE] (in Ry) and [ngauss]=0 will be used
Obsolete variables, ignored:
io_choice
smoothing