*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pp.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Purpose of pp.x: data analysis and plotting. The code performs two steps: (1) reads the output produced by pw.x, extracts and calculates the desired quantity/quantities (rho, V, ...) (2) writes the desired quantity to file in a suitable format for various types of plotting and various plotting programs The input data of this program is read from standard input or from file and has the following format: NAMELIST &INPUTPP containing the variables for step (1), followed by NAMELIST &PLOT containing the variables for step (2) The two steps can be performed independently. In order to perform only step (2), leave namelist &INPUTPP blank. In order to perform only step (1), do not specify namelist &PLOT Intermediate results from step 1 can be saved to disk (see variable "filplot" in &INPUTPP) and later read in step 2. Since the file with intermediate results is formatted, it can be safely transferred to a different machine. This also allows plotting of a linear combination (for instance, charge differences) by saving two intermediate files and combining them (see variables "weight" and "filepp" in &PLOT) All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise explicitly specified. ======================================================================== NAMELIST: &INPUTPP +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix of files saved by program pw.x +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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: filplot Type: CHARACTER Description: file "filplot" contains the quantity selected by plot_num (can be saved for further processing) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: plot_num Type: INTEGER Description: Selects what to save in filplot: 0 = electron (pseudo-)charge density 1 = total potential V_bare + V_H + V_xc 2 = local ionic potential V_bare 3 = local density of states at specific energy or grid of energies (number of states per volume, in bohr^3, per energy unit, in Ry) 4 = local density of electronic entropy 5 = STM images Tersoff and Hamann, PRB 31, 805 (1985) 6 = spin polarization (rho(up)-rho(down)) 7 = contribution of a selected wavefunction to the (pseudo-)charge density. For norm-conserving PPs, |psi|^2 (psi=selected wavefunction). Noncollinear case: contribution of the given state to the charge or to the magnetization along the direction indicated by spin_component (0 = charge, 1 = x, 2 = y, 3 = z ) 8 = electron localization function (ELF) 9 = charge density minus superposition of atomic densities 10 = integrated local density of states (ILDOS) from "emin" to "emax" (emin, emax in eV) if "emax" is not specified, "emax"=E_fermi 11 = the V_bare + V_H potential 12 = the sawtooth electric field potential (if present) 13 = the noncollinear magnetization. 17 = all-electron valence charge density can be performed for PAW calculations only requires a very dense real-space grid! 18 = The exchange and correlation magnetic field in the noncollinear case 19 = Reduced density gradient ( J. Chem. Theory Comput. 7, 625 (2011), doi:10.1021/ct100641a ) Set the isosurface between 0.3 and 0.6 to plot the non-covalent interactions (see also plot_num = 20) 20 = Product of the electron density (charge) and the second eigenvalue of the electron-density Hessian matrix; used to colorize the RDG plot (plot_num = 19) 21 = all-electron charge density (valence+core). For PAW calculations only; requires a very dense real-space grid. +-------------------------------------------------------------------- ________________________________________________________________________ * IF plot_num=0 : OPTIONS FOR TOTAL CHARGE (PLOT_NUM=0): +-------------------------------------------------------------------- Variable: spin_component Type: INTEGER Default: 0 Description: 0 = total charge (default value), 1 = spin up charge, 2 = spin down charge. +-------------------------------------------------------------------- * ELSE IF plot_num=1 : OPTIONS FOR TOTAL POTENTIAL (PLOT_NUM=1): +-------------------------------------------------------------------- Variable: spin_component Type: INTEGER Default: 0 Description: 0 = spin averaged potential (default value), 1 = spin up potential, 2 = spin down potential. +-------------------------------------------------------------------- * ELSE IF plot_num=3 : OPTIONS FOR LDOS (PLOT_NUM=3): LDOS IS PLOTTED ON GRID [EMIN, EMAX] WITH SPACING DELTA_E. +-------------------------------------------------------------------- Variable: emin Type: REAL Default: e_fermi Description: lower boundary of energy grid (in eV). Defaults to Fermi energy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: emax Type: REAL Status: OPTIONAL Description: upper boundary of energy grid (in eV). If not specified, LDOS is computed just for energy "emin" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: delta_e Type: REAL Default: 0.1 Status: OPTIONAL Description: spacing of energy grid (in eV). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: degauss_ldos Type: REAL Default: degauss (converted to eV) Status: OPTIONAL Description: broadening of energy levels for LDOS (in eV). Defaults to broadening degauss specified for electronic smearing in pw.x calculation. +-------------------------------------------------------------------- * ELSE IF plot_num=5 : OPTIONS FOR STM IMAGES (PLOT_NUM=5): +-------------------------------------------------------------------- Variable: sample_bias Type: REAL Description: the bias of the sample (Ry) in stm images +-------------------------------------------------------------------- * ELSE IF plot_num=7 : OPTIONS FOR |PSI|^2 (PLOT_NUM=7): +-------------------------------------------------------------------- Variable: kpoint(i), i=1,2 Type: INTEGER Description: Unpolarized and noncollinear case: k-point to be plotted LSDA: k-point and spin polarization to be plotted (spin-up and spin-down correspond to different k-points!) When both kpoint(1) and kpoint(2) are specified, all kpoints in the range [kpoint(1),kpoint(2)] are plotted. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: kband(i), i=1,2 Type: INTEGER Description: Band to be plotted. When both kband(1) and kband(2) are specified, all bands in the range [kband(1),kband(2)] are plotted. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsign Type: LOGICAL Description: if true and k point is Gamma, plot |psi|^2 sign(psi) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: spin_component(i), i=1,2 Type: INTEGER Default: 0 Status: OPTIONAL Description: Noncollinear case only: plot the contribution of the given state to the charge or to the magnetization along the direction indicated by spin_component: 0 = charge (default), 1 = x, 2 = y, 3 = z. Ignored in unpolarized or LSDA case When both spin_component(1) and spin_component(2) are specified, all components in the range [spin_component(1),spin_component(2)] are plotted. +-------------------------------------------------------------------- * ELSE IF plot_num=10 : OPTIONS FOR ILDOS (PLOT_NUM=10): +-------------------------------------------------------------------- Variable: emin Type: REAL Description: lower energy boundary (in eV) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: emax Type: REAL Description: upper energy boundary (in eV), i.e. compute ILDOS from "emin" to "emax" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: spin_component Type: INTEGER Default: 0 Description: for LSDA case only: plot the contribution to ILDOS of 0 = spin-up + spin-down (default) 1 = spin-up only 2 = spin-down only +-------------------------------------------------------------------- * ELSE IF plot_num=13 : OPTIONS FOR NONCOLLINEAR MAGNETIZATION (PLOT_NUM=13): +-------------------------------------------------------------------- Variable: spin_component Type: INTEGER Default: 0 Description: 0 = absolute value (default value) 1 = x component of the magnetization 2 = y component of the magnetization 3 = z component of the magnetization +-------------------------------------------------------------------- * ELSE IF plot_num=17 : OPTIONS FOR RECONSTRUCTED CHARGE DENSITY (PLOT_NUM=17): +-------------------------------------------------------------------- Variable: spin_component Type: INTEGER Default: 0 Description: 0 = total charge (default value), 1 = spin up charge, 2 = spin down charge. +-------------------------------------------------------------------- ENDIF ________________________________________________________________________ ===END OF NAMELIST====================================================== ======================================================================== NAMELIST: &PLOT +-------------------------------------------------------------------- Variable: nfile Type: INTEGER Default: 1 Status: OPTIONAL Description: the number of data files to read +-------------------------------------------------------------------- ///--- +-------------------------------------------------------------------- Variable: filepp(i), i=1,nfile Type: CHARACTER Default: filepp(1)=filplot Description: nfile = 1 : file containing the quantity to be plotted nfile > 1 : see "weight" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: weight(i), i=1,nfile Type: REAL Default: weight(1)=1.0 Description: weighing factors: assuming that rho(i) is the quantity read from filepp(i), the quantity that will be plotted is: weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ... +-------------------------------------------------------------------- BEWARE: atomic coordinates are read from the first file; if their number is different for different files, the first file must have the largest number of atoms \\\--- +-------------------------------------------------------------------- Variable: iflag Type: INTEGER Description: 0 = 1D plot of the spherical average 1 = 1D plot 2 = 2D plot 3 = 3D plot 4 = 2D polar plot on a sphere +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: output_format Type: INTEGER Description: (ignored on 1D plot) 0 = format suitable for gnuplot (1D) 1 = format suitable for contour.x (2D) 2 = format suitable for plotrho (2D) 3 = format suitable for XCRYSDEN (2D or user-supplied 3D region) 4 = format suitable for gOpenMol (3D) (formatted: convert to unformatted *.plt) 5 = format suitable for XCRYSDEN (3D, using entire FFT grid) 6 = format as gaussian cube file (3D) (can be read by many programs) 7 = format suitable for gnuplot (2D) x, y, f(x,y) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fileout Type: CHARACTER Default: standard output Description: name of the file to which the plot is written +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: interpolation Type: CHARACTER Default: 'fourier' Description: Type of interpolation: 'fourier' 'bspline' : (EXPERIMENTAL) +-------------------------------------------------------------------- ________________________________________________________________________ * IF iflag = 0 or 1 : THE FOLLOWING VARIABLES ARE REQUIRED: +-------------------------------------------------------------------- Variable: e1(i), i=1,3 Type: REAL Description: 3D vector which determines the plotting line (in alat units) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: x0(i), i=1,3 Type: REAL Description: 3D vector, origin of the line (in alat units) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nx Type: INTEGER Description: number of points in the line: rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx +-------------------------------------------------------------------- * ELSE IF iflag = 2 : THE FOLLOWING VARIABLES ARE REQUIRED: +-------------------------------------------------------------------- Variables: e1(i), e2(i), i=1,3 Type: REAL Description: 3D vectors which determine the plotting plane (in alat units) BEWARE: @b e1 and @b e2 must be orthogonal +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: x0(i), i=1,3 Type: REAL Description: 3D vector, origin of the plane (in alat units) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nx, ny Type: INTEGER Description: Number of points in the plane: rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1) + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny +-------------------------------------------------------------------- * ELSE IF iflag = 3 : THE FOLLOWING VARIABLES ARE OPTIONAL: +-------------------------------------------------------------------- Variables: e1(i), e2(i), e3(i), i=1,3 Type: REAL Description: 3D vectors which determine the plotting parallelepiped (if present, must be orthogonal) @ref e1, @ref e2, and @ref e3 are in alat units ! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: x0(i), i=1,3 Type: REAL Description: 3D vector, origin of the parallelepiped "x0" is in alat units ! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nx, ny, nz Type: INTEGER Description: Number of points in the parallelepiped: rho(i,j,k) = rho( x0 + e1 * (i-1)/nx + e2 * (j-1)/ny + e3 * (k-1)/nz ), i = 1, nx ; j = 1, ny ; k = 1, nz - If @ref output_format = 3 (XCRYSDEN), the above variables are used to determine the grid to plot. - If @ref output_format = 5 (XCRYSDEN), the above variables are ignored, the entire FFT grid is written in the XCRYSDEN format - works for any crystal axis (VERY FAST) - If @ref e1, @ref e2, @ref e3, @ref x0 are present, and @ref e1, @ref e2, @ref e3 are parallel to xyz and parallel to crystal axis, a subset of the FFT grid that approximately covers the parallelepiped defined by @ref e1, @ref e2, @ref e3, @ref x0, is written (presently only if @ref output_format = 4, i.e. gopenmol format) - works only if the crystal axis are parallel to xyz - Otherwise, the required 3D grid is generated from the Fourier components (may be VERY slow) +-------------------------------------------------------------------- * ELSE IF iflag = 4 : THE FOLLOWING VARIABLES ARE REQUIRED: +-------------------------------------------------------------------- Variable: radius Type: REAL Description: Radius of the sphere (alat units), centered at (0,0,0) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nx, ny Type: INTEGER Description: Number of points in the polar plane: phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx theta(j) = pi * (j - 1)/(ny-1), j=1, ny +-------------------------------------------------------------------- ENDIF ________________________________________________________________________ ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Fri Mar 03 06:56:19 UTC 2017