Input File Description

TABLE OF CONTENTS

INTRODUCTION

&INPUTPP

prefix | outdir | ngauss | degauss | Emin | Emax | DeltaE | lsym | filpdos | filproj

Notes

Format of output files

Orbital Order

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)

Structure of the input data:
============================

   &INPUTPP
     ...
   /
   

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, 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)
    ...

All DOS(E) are in states/eV plotted vs E in eV
         

Orbital Order

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 polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
This is determined in file flib/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=+/-1 with sine)
         

Important notices

* The tetrahedron method is presently not implemented.

* Gaussian broadening is used in all cases:

    - if degauss is set to some value in namelist &inputpp, that value
      (and the optional value for ngauss) is used

    - if degauss is NOT set to any value in namelist &inputpp, 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 &inputpp, 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