TABLE OF CONTENTS
INTRODUCTION
&INPUTPP
prefix | fileout | output | outdir | lcharge | lforces | ldynamics | lpdb | lrotation | ns1 | ns2 | ns3 | np1 | np2 | np3 | nframes | ndr | atomic_number | charge_density | state | lbinary
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', 'grd', 'xyz'
xsf xcrysden format
grd GRD gaussian 3D grid 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.
|
This logical flag control the processing of charge density.
.TRUE. generate output file containing charge density.
The file format is controlled by the "output" parameter
.FALSE. do not generate charge density file
|
| 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 proces forces
|
| ldynamics |
LOGICAL |
| Default: |
.false.
|
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
|
|
ns1, ns2, ns3 |
INTEGER |
| Default: |
0
|
Dimensions of the charge density 3D grid.
If ns1, ns2, ns3 are 0 or not specified, the dimensions
of the grid in the CP run are assumed; otherwise chargedensity
is re-sampled on the GRID specified with ns1,ns2,ns3
|
|
np1, np2, np3 |
INTEGER |
| Default: |
1
|
Number of replicas of atomic positions along cell parameters.
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
replicate atomi positions in space.
If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
a ns1 times, along b ns2 times and along c ns3 times.
the atomic positions used in the simunation.
|
| nframes |
INTEGER |
| Default: |
1
|
number of MD step to be read to build the trajectory
|
| 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
....
|
| charge_density |
CHARACTER |
| Default: |
'full'
|
specify the component of the charge density to plot,
allowed values:
'full' print the full electronic charge
'spin' print the spin polarization (for LSD calculations)
|
| state |
CHARACTER |
| Default: |
' '
|
specify the Kohn-Sham state to plot, example: 'KS_1'
|
| lbinary |
LOGICAL |
| Default: |
.TRUE.
|
specify the file format of the wave function files
to be read and plotted
|
|
|
|