mirror of https://gitlab.com/QEF/q-e.git
335 lines
13 KiB
Plaintext
335 lines
13 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: projwfc.x / PWscf / Quantum Espresso (version: 6.6)
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------------------------------------------------------------------------
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Purpose of projwfc.x:
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projects wavefunctions onto orthogonalized atomic wavefunctions,
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calculates Lowdin charges, spilling parameter, projected DOS
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(separated into up and down components for lSDA)
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alternatively, computes the local DOS(E), integrated in volumes
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given in input
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Structure of the input data:
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============================
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&PROJWFC
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...
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/
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========================================================================
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NAMELIST: &PROJWFC
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Description: prefix of input file produced by pw.x (wavefunctions are needed)
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Default: 'pwscf'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ngauss
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Type: INTEGER
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Default: 0
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Description: Type of gaussian broadening:
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0 ... Simple Gaussian (default)
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1 ... Methfessel-Paxton of order 1
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-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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-99 ... Fermi-Dirac function
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: degauss
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Type: REAL
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Default: 0.0
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Description: gaussian broadening, Ry (not eV!)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: Emin, Emax
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Type: REAL
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Default: (band extrema)
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Description: min & max energy (eV) for DOS plot
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: DeltaE
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Type: REAL
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Description: energy grid step (eV)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsym
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Type: LOGICAL
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Default: .true.
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Description: if .true. the projections are symmetrized,
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the partial density of states are computed
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if .false. the projections are not symmetrized, the partial
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DOS can be computed only in the k-resolved case
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pawproj
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Type: LOGICAL
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Default: .false.
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Description: if .true. use PAW projectors and all-electron PAW basis
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functions to calculate weight factors for the partial
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densities of states. Following Bloechl, PRB 50, 17953 (1994),
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Eq. (4 & 6), the weight factors thus approximate the real
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charge within the augmentation sphere of each atom.
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Only for PAW, not implemented in the noncolinear case.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filpdos
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Type: CHARACTER
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Description: prefix for output files containing PDOS(E)
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Default: (value of "prefix" variable)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filproj
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Type: CHARACTER
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Default: (standard output)
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Description: file containing the projections
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lwrite_overlaps
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Type: LOGICAL
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Default: .false.
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Description: if .true., the overlap matrix of the atomic orbitals
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prior to orthogonalization is written to the atomic_proj
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datafile. Does not work together with linear-algebra
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diagonalization: run as "mpirun -np N projwfc.x -nd 1 ... "
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lbinary_data
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Type: LOGICAL
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Default: .false.
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Description: if .true., the atomic_proj datafile is written in binary fmt.
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Currently disabled.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: kresolveddos
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Type: LOGICAL
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Default: .false.
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Description: if .true. the k-resolved DOS is computed: not summed over
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all k-points but written as a function of the k-point index.
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In this case all k-point weights are set to unity
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: tdosinboxes
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Type: LOGICAL
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Default: .false.
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Description: if .true. compute the local DOS integrated in volumes
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Volumes are defined as boxes with edges parallel to the unit cell,
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containing the points of the (charge density) FFT grid included within
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"irmin" and "irmax", in the three dimensions:
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from "irmin"(j,n) to "irmax"(j,n) for j=1,2,3 (n=1,"n_proj_boxes").
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: n_proj_boxes
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Type: INTEGER
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Default: 1
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Description: number of boxes where the local DOS is computed
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: irmin(3,n_proj_boxes)
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Type: INTEGER
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Default: 1 for each box
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Description: first point of the given box
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BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes")
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: irmax(3,n_proj_boxes)
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Type: INTEGER
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Default: 0 for each box
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Description: last point of the given box;
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( 0 stands for the last point in the FFT grid )
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BEWARE: "irmax" is a 2D array of the form: "irmax"(3,"n_proj_boxes")
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: plotboxes
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Type: LOGICAL
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Default: .false.
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Description: if .true., the boxes are written in output as xsf files with
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3D datagrids, valued 1.0 inside the box volume and 0 outside
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(visualize them as isosurfaces with isovalue 0.5)
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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:::: Notes
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::: Format of output files
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Projections are written to standard output, and also to file
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"filproj" if given as input.
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The total DOS and the sum of projected DOS are written to file
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"filpdos".pdos_tot.
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* The format for the collinear, spin-unpolarized case and the
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non-collinear, spin-orbit case is:
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E DOS(E) PDOS(E)
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...
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* The format for the collinear, spin-polarized case is:
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E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
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...
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* The format for the non-collinear, non spin-orbit case is:
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E DOS(E) PDOSup(E) PDOSdw(E)
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...
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In the collinear case and the non-collinear, non spin-orbit case
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projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
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where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
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(one file per atomic wavefunction found in the pseudopotential file)
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* The format for the collinear, spin-unpolarized case is:
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E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
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...
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where LDOS = \sum m=1,2l+1 PDOS_m(E)
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and PDOS_m(E) = projected DOS on atomic wfc with component m
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* The format for the collinear, spin-polarized case and the
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non-collinear, non spin-orbit case is as above with
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two components for both LDOS(E) and PDOS_m(E)
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In the non-collinear, spin-orbit case (i.e. if there is at least one
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fully relativistic pseudopotential) wavefunctions are projected
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onto eigenstates of the total angular-momentum.
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Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
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where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
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and j is the value of the total angular momentum.
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In this case the format is:
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E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
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...
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If "kresolveddos"=.true., the k-point index is prepended
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to the formats above, e.g. (collinear, spin-unpolarized case)
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ik E DOS(E) PDOS(E)
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All DOS(E) are in states/eV plotted vs E in eV
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::: Orbital Order
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Order of m-components for each l in the output:
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1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
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where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
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This is determined in file Modules/ylmr2.f90 that calculates spherical harmonics.
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for l=1:
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1 pz (m=0)
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2 px (real combination of m=+/-1 with cosine)
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3 py (real combination of m=+/-1 with sine)
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for l=2:
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1 dz2 (m=0)
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2 dzx (real combination of m=+/-1 with cosine)
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3 dzy (real combination of m=+/-1 with sine)
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4 dx2-y2 (real combination of m=+/-2 with cosine)
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5 dxy (real combination of m=+/-2 with sine)
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::: Defining boxes for the Local DOS(E)
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Boxes are specified using the variables "irmin" and "irmax":
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FFT grid points are included from irmin(j,n) to irmax(j,n)
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for j=1,2,3 and n=1,...,"n_proj_boxes"
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"irmin" and "irmax" range from 1 to nr1 or nr2 or nr3
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Values larger than nr1/2/3 or smaller than 1 are folded
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to the unit cell.
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If "irmax"<"irmin" FFT grid points are included from 1 to irmax
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and from irmin to nr1/2/3.
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::: Important notices
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The tetrahedron method is used if
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- the input data file has been produced by pw.x using the option
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occupations='tetrahedra', AND
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- a value for degauss is not given as input to namelist &projwfc
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* Gaussian broadening is used in all other cases:
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- if "degauss" is set to some value in namelist &PROJWFC, that value
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(and the optional value for ngauss) is used
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- if "degauss" is NOT set to any value in namelist &PROJWFC, the
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value of "degauss" and of "ngauss" are read from the input data
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file (they will be the same used in the pw.x calculations)
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- if "degauss" is NOT set to any value in namelist &PROJWFC, AND
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there is no value of "degauss" and of "ngauss" in the input data
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file, "degauss"="DeltaE" (in Ry) and "ngauss"=0 will be used
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Obsolete variables, ignored:
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io_choice
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smoothing
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This file has been created by helpdoc utility on Fri Jul 17 10:28:28 CEST 2020
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