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.
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".
|
| 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
....
|
|
|
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