| 
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
....
         
 |  | 
 |  |