*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: cppp.x / CP / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ ============================================================================= 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 +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'cp' Description: basename prepended to cp.x output filenames: cp.evp, cp.pos .... +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fileout Type: CHARACTER Default: 'out' Description: basename of the cppp.x output files +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: output Type: CHARACTER Default: 'xsf' Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: './' Description: directory containing the CP trajectory files (.evp .pos .cel ...) and restart files ( .save ) to be processed +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lcharge Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lforces Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldynamics Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lpdb Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lrotation Type: LOGICAL Default: .false. Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: ns1, ns2, ns3 Type: INTEGER Default: 0 Description: 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 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: np1, np2, np3 Type: INTEGER Default: 1 Description: 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. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nframes Type: INTEGER Default: 1 Description: number of MD step to be read to build the trajectory +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ndr Type: INTEGER Default: 51 Description: CP restart file number to post process +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atomic_number(i), i=1,ntyp Type: INTEGER Default: 1 Description: 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 .... +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: charge_density Type: CHARACTER Default: 'full' Description: 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) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: state Type: CHARACTER Default: ' ' Description: specify the Kohn-Sham state to plot, example: 'KS_1' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lbinary Type: LOGICAL Default: .TRUE. Description: specify the file format of the wave function files to be read and plotted +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Fri Mar 03 06:55:20 UTC 2017