<div dir="ltr"><div>Dear all,</div><div><br></div><div>I'm trying to perform a reaction path calculation using NEB, but for a specific image I get unreasonable low or large energies (see image_trajectory.png), and of course then I get a super high energy "transition state" in the energy profile of the reaction. Initially, I thought that this was due to I was using CI-NEB, and the algorithm was climbing some hill it should not do, but then with IT-NEB I get the same behavior. I'm attaching the input file below. Any ideas of how can I solve this?</div><div><br></div><div>Thanks in advance,</div><div><br></div><div>Alejandro.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>&GLOBAL<br>   PRINT_LEVEL  LOW<br>   PROJECT_NAME 15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4-r-0<br>   OUTPUT_FILE_NAME 15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4-r-0.out<br>   RUN_TYPE  BAND<br> &END GLOBAL<br> &MOTION<br>   &BAND<br>     NPROC_REP  2<br>     BAND_TYPE  IT-NEB<br>     NUMBER_OF_REPLICA  40<br>     K_SPRING     5.0000000000000003E-02<br>     &CONVERGENCE_CONTROL<br>       MAX_FORCE     1.0000000000000000E-03<br>       RMS_FORCE     5.0000000000000001E-04<br>     &END CONVERGENCE_CONTROL<br>     &OPTIMIZE_BAND<br>       OPT_TYPE  MD<br>       &MD<br>         MAX_STEPS  500<br>         TIMESTEP     4.9999999999999989E-01<br>         TEMPERATURE     2.9800000000000000E+02<br>         &TEMP_CONTROL<br>           TEMPERATURE     2.9800000000000000E+02<br>           TEMP_TOL     5.0000000000000007E+01<br>           TEMP_TOL_STEPS  1<br>         &END TEMP_CONTROL<br>         &VEL_CONTROL<br>           ANNEALING     9.4999999999999996E-01<br>           PROJ_VELOCITY_VERLET  T<br>         &END VEL_CONTROL<br>       &END MD<br>     &END OPTIMIZE_BAND</div><div><br></div><div>&REPLICA<br>       &COORD<br>            .....<br>       &END COORD<br>       &VELOCITY</div><div>           ...<br></div><div>       &END VELOCITY<br>&END REPLICA</div><div><br></div><div>.</div><div>.</div><div>.</div><div><br></div><div><div>&REPLICA<br>       &COORD<br>            .....<br>       &END COORD<br>       &VELOCITY</div><div>           ...<br></div><div>       &END VELOCITY<br>&END REPLICA</div><div><br></div></div><div><br></div><div>     &PROGRAM_RUN_INFO  SILENT<br>     &END PROGRAM_RUN_INFO<br>     &CONVERGENCE_INFO  SILENT<br>     &END CONVERGENCE_INFO<br>   &END BAND<br>   &PRINT<br>     &VELOCITIES  OFF<br>     &END VELOCITIES<br>   &END PRINT<br> &END MOTION<br> &FORCE_EVAL<br>   METHOD  QS<br>   &DFT<br>     BASIS_SET_FILE_NAME /cluster/physics/CP2K/6.0/data/BASIS_ADMM<br>     BASIS_SET_FILE_NAME /cluster/physics/CP2K/6.0/data/HFX_BASIS<br>     POTENTIAL_FILE_NAME /cluster/physics/CP2K/6.0/data/GTH_POTENTIALS<br>     WFN_RESTART_FILE_NAME /beegfs/ar612/reac_path/scripts/../15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4/15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4-RESTART.wfn<br>     &SCF<br>       MAX_SCF  100<br>       EPS_SCF     9.9999999999999995E-07<br>       SCF_GUESS  RESTART<br>       &OT  T<br>         MINIMIZER  CG<br>         LINESEARCH  3PNT<br>         PRECONDITIONER  FULL_ALL<br>         ENERGY_GAP     2.0000000000000000E-03<br>       &END OT<br>       &OUTER_SCF  T<br>         EPS_SCF     9.9999999999999995E-07<br>         MAX_SCF  30<br>       &END OUTER_SCF<br>       &PRINT<br>         &RESTART  SILENT<br>           LOG_PRINT_KEY  T<br>         &END RESTART<br>       &END PRINT<br>     &END SCF<br>     &AUXILIARY_DENSITY_MATRIX_METHOD<br>       ADMM_PURIFICATION_METHOD  MO_DIAG<br>       METHOD  BASIS_PROJECTION<br>     &END AUXILIARY_DENSITY_MATRIX_METHOD<br>     &QS<br>       EPS_PGF_ORB     9.9999999999999998E-13<br>       EXTRAPOLATION  ASPC<br>       EXTRAPOLATION_ORDER  3<br>       METHOD  GPW<br>     &END QS<br>     &MGRID<br>       NGRIDS  5<br>       CUTOFF     4.5000000000000000E+02<br>       REL_CUTOFF     6.0000000000000000E+01<br>     &END MGRID<br>     &XC<br>       DENSITY_CUTOFF     1.0000000000000000E-10<br>       GRADIENT_CUTOFF     1.0000000000000000E-10<br>       TAU_CUTOFF     1.0000000000000000E-10<br>       &XC_FUNCTIONAL  NO_SHORTCUT<br>         &BECKE88  T<br>           SCALE_X     7.1999999999999997E-01<br>         &END BECKE88<br>         &LYP  T<br>           SCALE_C     8.1000000000000005E-01<br>         &END LYP<br>         &VWN  T<br>           SCALE_C     1.9000000000000000E-01<br>           FUNCTIONAL_TYPE  VWN5<br>         &END VWN<br>         &XALPHA  T<br>           SCALE_X     8.0000000000000002E-02<br>         &END XALPHA<br>       &END XC_FUNCTIONAL<br>       &HF<br>         FRACTION     2.0000000000000001E-01<br>         &SCREENING<br>           EPS_SCHWARZ     9.9999999999999995E-07<br>           SCREEN_ON_INITIAL_P  T<br>         &END SCREENING<br>         &INTERACTION_POTENTIAL<br>           POTENTIAL_TYPE  TRUNCATED<br>           CUTOFF_RADIUS     8.0000000000000000E+00<br>           T_C_G_DATA /cluster/physics/CP2K/6.0/data/t_c_g.dat<br>         &END INTERACTION_POTENTIAL<br>         &MEMORY<br>           MAX_MEMORY  60<br>         &END MEMORY<br>       &END HF<br>       &VDW_POTENTIAL<br>         POTENTIAL_TYPE  PAIR_POTENTIAL<br>         &PAIR_POTENTIAL<br>           R_CUTOFF     8.0000000000000000E+00<br>           TYPE  DFTD3(BJ)<br>           PARAMETER_FILE_NAME /cluster/physics/CP2K/6.0/data/dftd3.dat<br>           REFERENCE_FUNCTIONAL B3LYP<br>           EPS_CN     1.0000000000000000E-02<br>           CALCULATE_C9_TERM  T<br>           REFERENCE_C9_TERM  T<br>           LONG_RANGE_CORRECTION  T<br>         &END PAIR_POTENTIAL<br>       &END VDW_POTENTIAL<br>     &END XC<br>     &POISSON<br>       POISSON_SOLVER  PERIODIC<br>       PERIODIC  XYZ<br>     &END POISSON<br>   &END DFT<br>   &SUBSYS<br>     &CELL<br>       A     2.0000000000000018E+01    0.0000000000000000E+00    0.0000000000000000E+00<br>       B     0.0000000000000000E+00    2.0000000000000018E+01    0.0000000000000000E+00<br>       C     0.0000000000000000E+00    0.0000000000000000E+00    2.0000000000000018E+01<br>       PERIODIC  XYZ<br>       MULTIPLE_UNIT_CELL  1 1 1<br>     &END CELL<br>     &COORD<br>O    9.8820289999999993E+00    1.3292716000000008E+01    1.0181020000000000E+01<br>N    8.6871550000000042E+00    1.1444692999999999E+01    9.2780910000000070E+00<br>C    1.1716943000000001E+01    1.0161617000000000E+01    1.0056546000000001E+01<br>C    1.1600717000000000E+01    8.6459580000000074E+00    1.0193056000000000E+01<br>C    1.3151912000000006E+01    1.0657814999999999E+01    1.0112816000000000E+01<br>C    1.2401559000000001E+01    8.0986370000000001E+00    1.1375261000000000E+01<br>C    1.3934237000000000E+01    1.0088602000000005E+01    1.1292316000000000E+01<br>C    1.3857487000000001E+01    8.5615959999999998E+00    1.1298162000000005E+01<br>C    9.2583070000000003E+00    1.2408064000000005E+01    9.7443120000000008E+00<br>C    7.3158230000000035E+00    1.1151631000000000E+01    9.2024260000000009E+00<br>C    6.8901550000000036E+00    9.9923389999999994E+00    8.5620640000000066E+00<br>C    6.4031680000000035E+00    1.2031260000000000E+01    9.7659440000000064E+00<br>C    5.5293349999999997E+00    9.7272340000000046E+00    8.4780719999999992E+00<br>C    5.0466830000000016E+00    1.1757032000000001E+01    9.6757310000000007E+00<br>C    4.6054630000000003E+00    1.0607575000000001E+01    9.0282210000000003E+00<br>H    1.1138843000000007E+01    1.0637332000000001E+01    1.0859904999999999E+01<br>H    1.1970948999999999E+01    8.2097499999999997E+00    9.2637110000000025E+00<br>H    1.0546822000000006E+01    8.3695640000000004E+00    1.0278135000000001E+01<br>H    1.3141921000000000E+01    1.1747590000000001E+01    1.0126232000000007E+01<br>H    1.3624788000000008E+01    1.0355934000000000E+01    9.1767420000000008E+00<br>H    1.2343411000000000E+01    7.0098810000000000E+00    1.1386393000000002E+01<br>H    1.1965222000000001E+01    8.4442900000000005E+00    1.2316307000000007E+01<br>H    1.3531113000000000E+01    1.0473915000000000E+01    1.2232965000000002E+01<br>H    1.4970127000000000E+01    1.0424226000000001E+01    1.1237175000000004E+01<br>H    1.4436336000000001E+01    8.1495610000000003E+00    1.2124905999999999E+01<br>H    1.4304544000000000E+01    8.1803819999999998E+00    1.0375712999999999E+01<br>O    1.1226480000000000E+01    1.0585554000000007E+01    8.7758959999999995E+00<br>H    1.0272346000000002E+01    1.0446320999999999E+01    8.7464950000000012E+00<br>H    5.1889570000000038E+00    8.8331020000000002E+00    7.9770180000000037E+00<br>H    3.5486710000000001E+00    1.0401519000000004E+01    8.9541100000000000E+00<br>H    6.7544120000000003E+00    1.2919356000000001E+01    1.0269577000000000E+01<br>H    4.3362420000000004E+00    1.2443925000000000E+01    1.0110877000000000E+01<br>H    7.6146890000000003E+00    9.3157220000000045E+00    8.1349699999999991E+00<br>     &END COORD<br>     &KIND H<br>       BASIS_SET TZV2P-GTH<br>       BASIS_SET AUX_FIT cFIT3<br>       POTENTIAL GTH-BLYP-q1<br>       &POTENTIAL<br>1<br>0.2000000000000000E+00 2 -0.4195961470000000E+01  0.7304982100000000E+00<br>0<br>       &END POTENTIAL<br>     &END KIND<br>     &KIND O<br>       BASIS_SET TZV2P-GTH<br>       BASIS_SET AUX_FIT cFIT3<br>       POTENTIAL GTH-BLYP-q6<br>       &POTENTIAL<br>2 4<br>0.2434202600000000E+00 2 -0.1699189235000000E+02  0.2566142060000000E+01<br>2<br>0.2208314000000000E+00 1  0.1838885102000000E+02<br>0.2172007000000000E+00 0<br>       &END POTENTIAL<br>     &END KIND<br>     &KIND N<br>       BASIS_SET TZV2P-GTH<br>       BASIS_SET AUX_FIT cFIT3<br>       POTENTIAL GTH-BLYP-q5<br>       &POTENTIAL<br>2 3<br>0.2828709400000000E+00 2 -0.1273646720000000E+02  0.1951079260000000E+01<br>2<br>0.2552344900000000E+00 1  0.1367893172000000E+02<br>0.2431325300000000E+00 0<br>       &END POTENTIAL<br>     &END KIND<br>     &KIND C<br>       BASIS_SET TZV2P-GTH<br>       BASIS_SET AUX_FIT cFIT3<br>       POTENTIAL GTH-BLYP-q4<br>       &POTENTIAL<br>2 2<br>0.3380660900000000E+00 2 -0.9136268710000000E+01  0.1429259560000000E+01<br>2<br>0.3023222300000000E+00 1  0.9665512280000000E+01<br>0.2863791200000000E+00 0<br>       &END POTENTIAL<br>     &END KIND<br>     &TOPOLOGY<br>       COORD_FILE_NAME /data/ar612/cp2k_organized/XYZ/15rp20ts1p.xyz<br>       COORD_FILE_FORMAT  XYZ<br>       NUMBER_OF_ATOMS  33<br>       CONN_FILE_FORMAT  OFF<br>       MULTIPLE_UNIT_CELL  1 1 1<br>     &END TOPOLOGY<br>   &END SUBSYS<br> &END FORCE_EVAL<br></div><div><br></div></div>