&GLOBAL PRINT_LEVEL LOW PROJECT ch3cl RUN_TYPE BAND # Nudged elastic band calculation &END GLOBAL &MOTION &BAND NUMBER_OF_REPLICA 10 # Number of "replica" geometries along the path K_SPRING 0.05 &OPTIMIZE_BAND OPT_TYPE DIIS &DIIS MAX_STEPS 1000 &END &END BAND_TYPE CI-NEB # Climbing-image NEB &CI_NEB NSTEPS_IT 5 # First take 5 normal steps, then start CI &END &REPLICA COORD_FILE_NAME init.xyz &END &REPLICA COORD_FILE_NAME final.xyz &END &PROGRAM_RUN_INFO INITIAL_CONFIGURATION_INFO &END &END BAND &END MOTION &FORCE_EVAL METHOD Quickstep &DFT ... same as GEO_OPT ... &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &TOPOLOGY COORD_FILE_NAME init.xyz COORDINATE xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL