*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: projwfc.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ 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 data, i.e. the same as in pw.x Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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, 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pawproj Type: LOGICAL Default: .false. Description: 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. +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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(3,n_proj_boxes) Type: INTEGER Default: 1 for each box Description: first point of the given box BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes") +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: irmax(3,n_proj_boxes) Type: INTEGER Default: 0 for each box Description: 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") +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: plotboxes Type: LOGICAL Default: .false. Description: 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) +-------------------------------------------------------------------- ===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 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 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 This file has been created by helpdoc utility on Fri Mar 03 06:56:19 UTC 2017