&GLOBAL RUN_TYPE BAND PROJECT_NAME neb1 ! the neb calculation will produce a few output files, that will be labeled with this name &END GLOBAL &MOTION &CONSTRAINT ! we are working in 2d, and to keep things simple, we fix the z position of all the atoms (atom 1 to atom7) &FIXED_ATOMS COMPONENTS_TO_FIX Z LIST 1..7 &END &END &BAND NPROC_REP 1 ! numebr of processors needed for each replica BAND_TYPE IT-NEB ! type of NEB to be performed NUMBER_OF_REPLICA 10 ! number of replicas required &OPTIMIZE_BAND ! parameters for the optimizer. This section is required and should not be changed OPT_TYPE DIIS &DIIS MAX_STEPS 1000 N_DIIS 3 &END &END &REPLICA ! coordinates of the satting configuration (REQUIRED: has to be the first one in the input) &COORD -0.0000000000 0.0000000000 -0.0000000000 3.8030201671 -0.0000003430 -0.0000000000 -3.8030201671 0.0000003430 0.0000000000 1.9019125593 3.2944696295 -0.0000000000 1.9019119654 -3.2944699726 0.0000000000 -1.9019119654 3.2944699726 0.0000000000 -1.9019125593 -3.2944696295 0.0000000000 &END &END REPLICA &REPLICA ! intermediate configuration &COORD 2.215467 -0.734540 0.000000 2.144383 0.900403 0.000000 -3.803020 0.000000 0.000000 1.901913 3.294470 -0.000000 1.901912 -3.294470 0.000000 -1.901912 3.294470 0.000000 -1.901913 -3.294470 0.000000 &END &END REPLICA &REPLICA ! ending configuration (REQUIRED: has to be the last one in the input) &COORD 3.8030201671 -0.0000003430 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -3.8030201671 0.0000003430 0.0000000000 1.9019125593 3.2944696295 -0.0000000000 1.9019119654 -3.2944699726 0.0000000000 -1.9019119654 3.2944699726 0.0000000000 -1.9019125593 -3.2944696295 0.0000000000 &END &END REPLICA &END BAND &END MOTION &FORCE_EVAL ! this section is the same as usual METHOD FIST &MM &FORCEFIELD &SPLINE EMAX_SPLINE 10000 &END &NONBONDED &LENNARD-JONES atoms Ar Ar EPSILON [K_e] 119.8 SIGMA [angstrom] 3.401 RCUT [angstrom] 25.0 &END LENNARD-JONES &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE &END FORCEFIELD &POISSON PERIODIC NONE &EWALD EWALD_TYPE none &END EWALD &END POISSON &END MM &SUBSYS &CELL ABC [angstrom] 20 20 20 PERIODIC NONE &END CELL &COORD !starting coordinates, to be repeated here. Ar -0.0000000000 0.0000000000 -0.0000000000 Ar 3.8030201671 -0.0000003430 -0.0000000000 Ar -3.8030201671 0.0000003430 0.0000000000 Ar 1.9019125593 3.2944696295 -0.0000000000 Ar 1.9019119654 -3.2944699726 0.0000000000 Ar -1.9019119654 3.2944699726 0.0000000000 Ar -1.9019125593 -3.2944696295 0.0000000000 &END COORD &END SUBSYS &END FORCE_EVAL