mirror of https://gitlab.com/QEF/q-e.git
116 lines
4.8 KiB
Plaintext
116 lines
4.8 KiB
Plaintext
=============================================================================
|
|
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
|
|
...
|
|
/
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
INPUTPP Namelist parameters
|
|
|
|
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'
|
|
xsf xcrysden format
|
|
grd GRD gaussian 3D grid format
|
|
|
|
outdir CHARACTER ( default = './' )
|
|
directory containing the CP trajectory files (.evp .pos .cel ...)
|
|
to be processed
|
|
|
|
scradir CHARACTER ( default = './' )
|
|
directory containing the CP 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 generata a trajectory
|
|
file for xcrysden (.axsf)
|
|
.FALSE. do not proces trajectory
|
|
|
|
lpdb LOGICAL ( default = .false. )
|
|
This logical flag control the generation of a pdb file
|
|
.TRUE. generate a pdb file containing positon 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 buind the trajectory
|
|
|
|
ndr INTEGER ( default = 51 )
|
|
CP restart file number to post process
|
|
|
|
atomic_number INTEGER array ( 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
|