<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
    
<input_description distribution="Quantum Espresso" package="CP" program="cppp.x" >
   <toc>
   </toc>
   <intro>
=============================================================================
                            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 &quot;-input&quot; command line flag.
The input parameters, in the input file, should be specified in the inputpp
namelist follow:

&amp;INPUTPP
  ...
  cppp_input_parameter
  ...
/
   </intro>
   <namelist name="INPUTPP" >
      <var name="prefix" type="CHARACTER" >
         <default> &apos;cp&apos;
         </default>
         <info>
basename prepended to cp.x output filenames: cp.evp, cp.pos ....
         </info>
      </var>
      <var name="fileout" type="CHARACTER" >
         <default> &apos;out&apos;
         </default>
         <info>
basename of the cppp.x output files
         </info>
      </var>
      <var name="output" type="CHARACTER" >
         <default> &apos;xsf&apos;
         </default>
         <info>
a string describing the output format to be performed,
allowed values: &apos;xsf&apos;, &apos;xyz&apos;

    xsf     xcrysden format
    xyz     XMOL format
         </info>
      </var>
      <var name="outdir" type="CHARACTER" >
         <default> &apos;./&apos;
         </default>
         <info>
directory containing the CP trajectory files (.evp .pos .cel ...)
and restart files ( .save ) to be processed
         </info>
      </var>
      <var name="lcharge" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
OBSOLETE - no longer implemented. Use &quot;pp.x&quot; instead.
         </info>
      </var>
      <var name="lforces" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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
         </info>
      </var>
      <var name="ldynamics" type="LOGICAL" >
         <default> .true.
         </default>
         <info>
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
         </info>
      </var>
      <var name="lpdb" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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
         </info>
      </var>
      <var name="lrotation" type="LOGICAL" >
         <default> .false.
         </default>
         <info>
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
         </info>
      </var>
      <vargroup type="INTEGER" >
         <var name="np1" >
         </var>
         <var name="np2" >
         </var>
         <var name="np3" >
         </var>
         <default> 1
         </default>
         <info>
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 &gt; 1 cppp.x replicates the atomic
positions used in the simulation np1 times along &quot;a&quot;,
np2 times along &quot;b&quot;, np3 times along &quot;c&quot;.
         </info>
      </vargroup>
      <var name="nframes" type="INTEGER" >
         <default> 1
         </default>
         <info>
number of MD step to be read to build the trajectory
CURRENTLY MUST BE &gt; 1
         </info>
      </var>
      <var name="ndr" type="INTEGER" >
         <default> 51
         </default>
         <info>
CP restart file number to post process
         </info>
      </var>
      <dimension name="atomic_number" start="1" end="ntyp" type="INTEGER" >
         <default> 1
         </default>
         <info>
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
....
         </info>
      </dimension>
   </namelist>
</input_description>
