Input File Description

Program: cppp.x / CP / Quantum Espresso (version: 6.2)

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 ....
         
fileout CHARACTER
Default: 'out'
basename of the cppp.x output files
         
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
         
outdir CHARACTER
Default: './'
directory containing the CP trajectory files (.evp .pos .cel ...)
and restart files ( .save ) to be processed
         
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
         
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
         
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
         
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
         
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
         
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
         
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.
         
nframes INTEGER
Default: 1
number of MD step to be read to build the trajectory
         
ndr INTEGER
Default: 51
CP restart file number to post process
         
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
....
         
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)
         
state CHARACTER
Default: ' '
specify the Kohn-Sham state to plot, example: 'KS_1'
         
lbinary LOGICAL
Default: .TRUE.
specify the file format of the wave function files
to be read and plotted
         
This file has been created by helpdoc utility on Mon Oct 23 19:36:39 CEST 2017.