TABLE OF CONTENTS
INTRODUCTION
&PROJWFC
prefix  outdir  ngauss  degauss  Emin  Emax  DeltaE  lsym  diag_basis  pawproj  filpdos  filproj  lwrite_overlaps  lbinary_data  kresolveddos  tdosinboxes  n_proj_boxes  irmin(3,n_proj_boxes)  irmax(3,n_proj_boxes)  plotboxes
Notes
Format of output files
Orbital Order
Defining boxes for the Local DOS(E)
Important notices
INTRODUCTION
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
Structure of the input data:
============================
&PROJWFC
...
/
Namelist: &PROJWFC

prefix 
CHARACTER 
Default: 
'pwscf'

prefix of input file produced by pw.x (wavefunctions are needed)

outdir 
CHARACTER 
Default: 
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise

directory containing the input data, i.e. the same as in pw.x

ngauss 
INTEGER 
Default: 
0

Type of gaussian broadening:
0 ... Simple Gaussian (default)
1 ... MethfesselPaxton of order 1
1 ... "cold smearing" (MarzariVanderbiltDeVitaPayne)
99 ... FermiDirac 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 
energy grid step (eV)

lsym 
LOGICAL 
Default: 
.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 kresolved case

diag_basis 
LOGICAL 
Default: 
.false.

if .false. the projections of KohnSham states are
done on the orthogonalized atomic orbitals
in the global XYZ coordinate frame.
if .true. the projections of KohnSham 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).

pawproj 
LOGICAL 
Default: 
.false.

if .true. use PAW projectors and allelectron 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.

filpdos 
CHARACTER 
Default: 
(value of prefix variable)

prefix for output files containing PDOS(E)

filproj 
CHARACTER 
Default: 
(standard output)

file containing the projections

lwrite_overlaps 
LOGICAL 
Default: 
.false.

if .true., the overlap matrix of the atomic orbitals
prior to orthogonalization is written to the atomic_proj
datafile. Does not work together with linearalgebra
diagonalization: run as "mpirun np N projwfc.x nd 1 ... "

lbinary_data 
LOGICAL 
Default: 
.false.

if .true., the atomic_proj datafile is written in binary fmt.
Currently disabled.

kresolveddos 
LOGICAL 
Default: 
.false.

if .true. the kresolved DOS is computed: not summed over
all kpoints but written as a function of the kpoint index.
In this case all kpoint weights are set to unity

tdosinboxes 
LOGICAL 
Default: 
.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).

n_proj_boxes 
INTEGER 
Default: 
1

number of boxes where the local DOS is computed

irmin(3,n_proj_boxes) 
INTEGER 
Default: 
1 for each box

first point of the given box
BEWARE: irmin is a 2D array of the form: irmin(3,n_proj_boxes)

irmax(3,n_proj_boxes) 
INTEGER 
Default: 
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)

plotboxes 
LOGICAL 
Default: 
.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)



Notes
Format of output files
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, spinunpolarized case and the
noncollinear, spinorbit case is:
E DOS(E) PDOS(E)
...
* The format for the collinear, spinpolarized case is:
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
...
* The format for the noncollinear, non spinorbit case is:
E DOS(E) PDOSup(E) PDOSdw(E)
...
In the collinear case and the noncollinear, non spinorbit 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, spinunpolarized 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, spinpolarized case and the
noncollinear, non spinorbit case is as above with
two components for both LDOS(E) and PDOS_m(E)
In the noncollinear, spinorbit case (i.e. if there is at least one
fully relativistic pseudopotential) wavefunctions are projected
onto eigenstates of the total angularmomentum.
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 kpoint index is prepended
to the formats above, e.g. (collinear, spinunpolarized case)
ik E DOS(E) PDOS(E)
All DOS(E) are in states/eV plotted vs E in eV
Orbital Order
Order of mcomponents 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 polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
This is determined in file Modules/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 dx2y2 (real combination of m=+/2 with cosine)
5 dxy (real combination of m=+/2 with sine)
Defining boxes for the Local DOS(E)
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.
Important notices
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
