============================================================================= 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 ... / 'cp' basename prepended to cp.x output filenames: cp.evp, cp.pos .... 'out' basename of the cppp.x output files 'xsf' a string describing the output format to be performed, allowed values: 'xsf', 'xyz' xsf xcrysden format xyz XMOL format './' directory containing the CP trajectory files (.evp .pos .cel ...) and restart files ( .save ) to be processed .false. OBSOLETE - no longer implemented. Use "pp.x" instead. .false. 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 .true. 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 .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 .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 1 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". 1 number of MD step to be read to build the trajectory CURRENTLY MUST BE > 1 51 CP restart file number to post process 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 ....