*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: cppp.x / CP / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ ============================================================================= 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', 'xyz' xsf xcrysden 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: OBSOLETE - no longer implemented. Use "pp.x" instead. +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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 process forces +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldynamics Type: LOGICAL Default: .true. 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: np1, np2, np3 Type: INTEGER Default: 1 Description: 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". +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nframes Type: INTEGER Default: 1 Description: number of MD step to be read to build the trajectory CURRENTLY MUST BE > 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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 .... +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Wed Sep 03 14:24:03 CEST 2025