mirror of https://gitlab.com/QEF/q-e.git
229 lines
8.9 KiB
Plaintext
229 lines
8.9 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: cppp.x / CP / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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=============================================================================
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CP Post-Processing code (cppp.x)
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=============================================================================
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The cppp.x code is an utility that can be used to extract data from the CP
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restart and CP trajectory files.
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INPUT:
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=====
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the program read the input parameters from the standard input or from
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any other file specified through the usual "-input" command line flag.
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The input parameters, in the input file, should be specified in the inputpp
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namelist follow:
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&INPUTPP
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...
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cppp_input_parameter
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...
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/
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'cp'
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Description: basename prepended to cp.x output filenames: cp.evp, cp.pos ....
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: fileout
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Type: CHARACTER
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Default: 'out'
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Description: basename of the cppp.x output files
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: output
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Type: CHARACTER
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Default: 'xsf'
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Description: a string describing the output format to be performed,
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allowed values: 'xsf', 'grd', 'xyz'
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xsf xcrysden format
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grd GRD gaussian 3D grid format
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xyz XMOL format
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Default: './'
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Description: directory containing the CP trajectory files (.evp .pos .cel ...)
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and restart files ( .save ) to be processed
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lcharge
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Type: LOGICAL
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Default: .false.
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Description: This logical flag control the processing of charge density.
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.TRUE. generate output file containing charge density.
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The file format is controlled by the "output" parameter
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.FALSE. do not generate charge density file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lforces
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Type: LOGICAL
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Default: .false.
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Description: This logical flag control the processing of forces.
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.TRUE. extract forces from trajectory files and write
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them to xcrysden file
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.FALSE. do not proces forces
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ldynamics
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Type: LOGICAL
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Default: .false.
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Description: This logical flag control the processing of atoms trajectory.
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.TRUE. process CP trajectory files and generate a trajectory
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file for xcrysden (.axsf)
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.FALSE. do not process trajectory
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lpdb
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Type: LOGICAL
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Default: .false.
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Description: This logical flag control the generation of a pdb file.
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.TRUE. generate a pdb file containing positions and cell
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of the simulated system
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.FALSE. do not generate pdb file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lrotation
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Type: LOGICAL
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Default: .false.
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Description: This logical flag control the rotation of the cell
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.TRUE. rotate the system cell in space in order to have
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the a lattice parameter laying on the x axis,
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the b lattice parameter laying on the xy plane
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.FALSE. do not rotate cell
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: ns1, ns2, ns3
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Type: INTEGER
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Default: 0
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Description: Dimensions of the charge density 3D grid.
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If ns1, ns2, ns3 are 0 or not specified, the dimensions
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of the grid in the CP run are assumed; otherwise chargedensity
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is re-sampled on the GRID specified with ns1,ns2,ns3
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: np1, np2, np3
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Type: INTEGER
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Default: 1
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Description: Number of replicas of atomic positions along cell parameters.
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If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
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replicate atomi positions in space.
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If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
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a ns1 times, along b ns2 times and along c ns3 times.
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the atomic positions used in the simunation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nframes
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Type: INTEGER
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Default: 1
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Description: number of MD step to be read to build the trajectory
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ndr
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Type: INTEGER
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Default: 51
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Description: CP restart file number to post process
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: atomic_number(i), i=1,ntyp
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Type: INTEGER
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Default: 1
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Description: Specify the atomic number of the species in CP trajectory and
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restart file.
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atomic_number(1) specify the atomic number of the first specie
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atomic_number(2) specify the atomic number of the second specie
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....
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: charge_density
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Type: CHARACTER
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Default: 'full'
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Description: specify the component of the charge density to plot,
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allowed values:
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'full' print the full electronic charge
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'spin' print the spin polarization (for LSD calculations)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: state
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Type: CHARACTER
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Default: ' '
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Description: specify the Kohn-Sham state to plot, example: 'KS_1'
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lbinary
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Type: LOGICAL
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Default: .TRUE.
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Description: specify the file format of the wave function files
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to be read and plotted
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
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