# Input File Description ## Program: cppp.x / CP / Quantum Espresso (version: 6.4)
> > ### TABLE OF CONTENTS INTRODUCTION &INPUTPP prefix | fileout | output | outdir | lcharge | lforces | ldynamics | lpdb | lrotation | ns1 | ns2 | ns3 | np1 | np2 | np3 | nframes | ndr | atomic_number | charge_density | state | lbinary ### INTRODUCTION
> >     =============================================================================
> >                                 CP Post-Processing code (cppp.x)
> >     =============================================================================

> >     The cppp.x code is an utility that can be used to extract data from the CP
> >     restart and CP trajectory files.

> >     INPUT:
> >     =====

> >     the program read the input parameters from the standard input or from
> >     any other file specified through the usual "-input" command line flag.
> >     The input parameters, in the input file, should be specified in the inputpp
> >     namelist follow:

> >     &INPUTPP
> >       ...
> >       cppp_input_parameter
> >       ...
> >     /
## Namelist: &INPUTPP
prefix | CHARACTER
Default: | 'cp'
>     basename prepended to cp.x output filenames: cp.evp, cp.pos ....
[Back to Top]
fileout | CHARACTER
Default: | 'out'
>     basename of the cppp.x output files
[Back to Top]
output | CHARACTER
Default: | 'xsf'
>     a string describing the output format to be performed,
>     allowed values: 'xsf', 'grd', 'xyz'

>         xsf     xcrysden format
>         grd     GRD gaussian 3D grid format
>         xyz     XMOL format
[Back to Top]
outdir | CHARACTER
Default: | './'
>     directory containing the CP trajectory files (.evp .pos .cel ...)
>     and restart files ( .save ) to be processed
[Back to Top]
lcharge | LOGICAL
Default: | .false.
>     This logical flag control the processing of charge density.

>        .TRUE.  generate output file containing charge density.
>                The file format is controlled by the "output" parameter

>        .FALSE. do not generate charge density file
[Back to Top]
lforces | LOGICAL
Default: | .false.
>     This logical flag control the processing of forces.

>         .TRUE.  extract forces from trajectory files and write
>                 them to xcrysden file

>         .FALSE. do not proces forces
[Back to Top]
ldynamics | LOGICAL
Default: | .false.
>     This logical flag control the processing of atoms trajectory.

>         .TRUE.  process CP trajectory files and generate a trajectory
>                 file for xcrysden (.axsf)

>         .FALSE. do not process trajectory
[Back to Top]
lpdb | LOGICAL
Default: | .false.
>     This logical flag control the generation of a pdb file.

>         .TRUE.  generate a pdb file containing positions and cell
>                 of the simulated system

>         .FALSE. do not generate pdb file
[Back to Top]
lrotation | LOGICAL
Default: | .false.
>     This logical flag control the rotation of the cell

>         .TRUE.  rotate the system cell in space in order to have
>                 the a lattice parameter laying on the x axis,
>                 the b lattice parameter laying on the xy plane

>         .FALSE. do not rotate cell
[Back to Top]
ns1, ns2, ns3 | INTEGER
Default: | 0
>     Dimensions of the charge density 3D grid.

>     If ns1, ns2, ns3 are 0 or not specified, the dimensions
>     of the grid in the CP run are assumed; otherwise chargedensity
>     is re-sampled on the GRID specified with ns1,ns2,ns3
[Back to Top]
np1, np2, np3 | INTEGER
Default: | 1
>     Number of replicas of atomic positions along cell parameters.

>     If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
>     replicate atomi positions in space.

>     If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
>     a ns1 times, along b ns2 times and along c ns3 times.
>     the atomic positions used in the simunation.
[Back to Top]
nframes | INTEGER
Default: | 1
>     number of MD step to be read to build the trajectory
[Back to Top]
ndr | INTEGER
Default: | 51
>     CP restart file number to post process
[Back to Top]
atomic_number(i), i=1,ntyp | INTEGER
Default: | 1
>     Specify the atomic number of the species in CP trajectory and
>     restart file.

>     atomic_number(1)  specify the atomic number of the first specie
>     atomic_number(2)  specify the atomic number of the second specie
>     ....
[Back to Top]
charge_density | CHARACTER
Default: | 'full'
>     specify the component of the charge density to plot,
>     allowed values:

>     'full'   print the full electronic charge
>     'spin'   print the spin polarization (for LSD calculations)
[Back to Top]
state | CHARACTER
Default: | ' '
>     specify the Kohn-Sham state to plot, example: 'KS_1'
[Back to Top]
lbinary | LOGICAL
Default: | .TRUE.
>     specify the file format of the wave function files
>     to be read and plotted
[Back to Top]

This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.