------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: projwfc.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ 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 +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: Prefix of input file produced by pw.x (wavefunctions are needed). Default: 'pwscf' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: directory containing the input file Default: './' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ngauss Type: INTEGER Default: 0 Description: Type of gaussian broadening: 0 ... Simple Gaussian (default) 1 ... Methfessel-Paxton of order 1 -1 ... Marzari-Vanderbilt "cold smearing" -99 ... Fermi-Dirac function +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: degauss Type: REAL Default: 0.0 Description: gaussian broadening, Ry (not eV!) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: Emin, Emax Type: REAL Default: (band extrema) Description: min & max energy (eV) for DOS plot +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: DeltaE Type: REAL Description: energy grid step (eV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsym Type: LOGICAL Default: .true. Description: if true the projections are symmetrized +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filpdos Type: CHARACTER Description: prefix for output files containing PDOS(E) Default: (value of prefix variable) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: filproj Type: CHARACTER Default: (standard output) Description: file containing the projections +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lwrite_overlaps Type: LOGICAL Default: .false. Description: if .true., the overlap matrix of the atomic orbitals prior to orthogonalization is written to the atomic_proj datafile. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lbinary_data Type: LOGICAL Default: .false. Description: if .true., the atomic_proj datafile is written in binary fmt. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: kresolveddos Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tdosinboxes Type: LOGICAL Default: .false. Description: 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) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: n_proj_boxes Type: INTEGER Default: 1 Description: number of boxes where the local DOS is computed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: irmin Type: INTEGER Default: 1 Description: first point to be included in the box +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: irmax Type: INTEGER Default: 0 Description: last point to be included in the box +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: plotboxes Type: LOGICAL Default: .false. Description: if .true., the boxes are written in output as as xsf files with 3D datagrids, valued 1.0 inside the box volume and 0 outside (visualize them as isosurfaces with isovalue 0.5) +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== :::: 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) ... 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 ::: 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=+/-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 presently not implemented. * Gaussian broadening is used in all 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