Input File Description

Program: cppp.x / CP / Quantum Espresso (version: 6.6)

TABLE OF CONTENTS

INTRODUCTION

&INPUTPP

prefix | fileout | output | outdir | lcharge | lforces | ldynamics | lpdb | lrotation | np1 | np2 | np3 | nframes | ndr | atomic_number

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', 'xyz'

    xsf     xcrysden 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.
OBSOLETE - no longer implemented. Use "pp.x" instead.
         
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 process forces
         
ldynamics LOGICAL
Default: .true.
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
         
np1, np2, np3 INTEGER
Default: 1
Number of replicas of atomic positions along cell parameters.

If np1, np2, np3 are 1 or not specified, cppp.x does not
replicate atomic positions in space.

If np1, np2, np3 are > 1 cppp.x replicates the atomic
positions used in the simulation np1 times along "a",
np2 times along "b", np3 times along "c".
         
nframes INTEGER
Default: 1
number of MD step to be read to build the trajectory
CURRENTLY MUST BE > 1
         
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
....
         
This file has been created by helpdoc utility on Fri Jul 17 10:28:25 CEST 2020.