*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: cppp.x / CP / Quantum ESPRESSO (version: 7.2)
------------------------------------------------------------------------


=============================================================================
                            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

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Default:        'cp'
   Description:    basename prepended to cp.x output filenames: cp.evp, cp.pos ....
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       fileout
   
   Type:           CHARACTER
   Default:        'out'
   Description:    basename of the cppp.x output files
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       output
   
   Type:           CHARACTER
   Default:        'xsf'
   Description:    a string describing the output format to be performed,
                   allowed values: 'xsf', 'xyz'
                   
                       xsf     xcrysden format
                       xyz     XMOL format
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           CHARACTER
   Default:        './'
   Description:    directory containing the CP trajectory files (.evp .pos .cel ...)
                   and restart files ( .save ) to be processed
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lcharge
   
   Type:           LOGICAL
   Default:        .false.
   Description:    OBSOLETE - no longer implemented. Use "pp.x" instead.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lforces
   
   Type:           LOGICAL
   Default:        .false.
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ldynamics
   
   Type:           LOGICAL
   Default:        .true.
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lpdb
   
   Type:           LOGICAL
   Default:        .false.
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lrotation
   
   Type:           LOGICAL
   Default:        .false.
   Description:    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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variables:      np1, np2, np3
   
   Type:           INTEGER
   Default:        1
   Description:    Number of replicas of atomic positions along cell parameters.
                   CURRENTLY DISABLED
                   
                   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".
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       nframes
   
   Type:           INTEGER
   Default:        1
   Description:    number of MD step to be read to build the trajectory
                   CURRENTLY MUST BE > 1
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ndr
   
   Type:           INTEGER
   Default:        51
   Description:    CP restart file number to post process
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atomic_number(i), i=1,ntyp
   
   Type:           INTEGER
   Default:        1
   Description:    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
                   ....
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Sat Mar 18 19:14:59 CET 2023
