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quantum-espresso/PP/Doc/INPUT_PP.txt

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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: pp.x / PWscf / Quantum Espresso (version: svn)
------------------------------------------------------------------------
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 selected wavefunction(s) 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(s) to be plotted
LSDA:
k-point(s) and spin polarization to be plotted
(spin-up and spin-down correspond to different k-points!)
To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: kband(i), i=1,2
Type: INTEGER
Description: Band(s) to be plotted.
To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
+--------------------------------------------------------------------
+--------------------------------------------------------------------
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(s) to the charge
or to the magnetization along the direction(s) indicated
by spin_component:
0 = charge (default),
1 = x,
2 = y,
3 = z.
Ignored in unpolarized or LSDA case
To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
+--------------------------------------------------------------------
* 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 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
4 = obsolete format no longer supported
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 - untested, might be obsolete
- 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 Tue Jul 17 15:42:19 CEST 2018
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