Hi there, I am trying to perform an NEB BAND calculation, but unfortunately the atoms I have frozen during my computation is still moving. Do you know what I did wrong? Here is my &MOTION section.<div> &MOTION<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1..120<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br> &BAND<br> NPROC_REP 64<br> BAND_TYPE CI-NEB<br> NUMBER_OF_REPLICA 6<br> K_SPRING 0.05<br> ROTATE_FRAMES F<br> ALIGN_FRAMES F<br> &CONVERGENCE_CONTROL<br> MAX_DR 2.0E-03<br> MAX_FORCE 0.0010<br> RMS_DR 1.0E-03<br> RMS_FORCE 0.0050<br> &END CONVERGENCE_CONTROL<br> &CI_NEB<br> NSTEPS_IT 2<br> &END<br> &OPTIMIZE_BAND<br> OPT_TYPE DIIS<br> OPTIMIZE_END_POINTS FALSE<br> &DIIS<br> MAX_STEPS 1000<br> &END<br> &END<br> &PROGRAM_RUN_INFO SILENT<br> &END<br> &CONVERGENCE_INFO SILENT<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./0.xyz<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./1.xyz<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./2.xyz<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./3.xyz<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./4.xyz<br> &END<br> &REPLICA<br> COORD_FILE_NAME ./5.xyz<br> &END<br> &END BAND<br> &END MOTION<br></div>
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