[CP2K-user] Unreasonable in NEB calculations

Alejandro Ramos ar26... at gmail.com
Fri Aug 2 09:17:13 UTC 2019


Dear all,

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?

Thanks in advance,

Alejandro.






&GLOBAL
   PRINT_LEVEL  LOW
   PROJECT_NAME 15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4-r-0
   OUTPUT_FILE_NAME 15rp20ts1p_ts1_22rp20ts1p_band_b3lyp_scf_1e-4-r-0.out
   RUN_TYPE  BAND
 &END GLOBAL
 &MOTION
   &BAND
     NPROC_REP  2
     BAND_TYPE  IT-NEB
     NUMBER_OF_REPLICA  40
     K_SPRING     5.0000000000000003E-02
     &CONVERGENCE_CONTROL
       MAX_FORCE     1.0000000000000000E-03
       RMS_FORCE     5.0000000000000001E-04
     &END CONVERGENCE_CONTROL
     &OPTIMIZE_BAND
       OPT_TYPE  MD
       &MD
         MAX_STEPS  500
         TIMESTEP     4.9999999999999989E-01
         TEMPERATURE     2.9800000000000000E+02
         &TEMP_CONTROL
           TEMPERATURE     2.9800000000000000E+02
           TEMP_TOL     5.0000000000000007E+01
           TEMP_TOL_STEPS  1
         &END TEMP_CONTROL
         &VEL_CONTROL
           ANNEALING     9.4999999999999996E-01
           PROJ_VELOCITY_VERLET  T
         &END VEL_CONTROL
       &END MD
     &END OPTIMIZE_BAND

&REPLICA
       &COORD
            .....
       &END COORD
       &VELOCITY
           ...
       &END VELOCITY
&END REPLICA

.
.
.

&REPLICA
       &COORD
            .....
       &END COORD
       &VELOCITY
           ...
       &END VELOCITY
&END REPLICA


     &PROGRAM_RUN_INFO  SILENT
     &END PROGRAM_RUN_INFO
     &CONVERGENCE_INFO  SILENT
     &END CONVERGENCE_INFO
   &END BAND
   &PRINT
     &VELOCITIES  OFF
     &END VELOCITIES
   &END PRINT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME /cluster/physics/CP2K/6.0/data/BASIS_ADMM
     BASIS_SET_FILE_NAME /cluster/physics/CP2K/6.0/data/HFX_BASIS
     POTENTIAL_FILE_NAME /cluster/physics/CP2K/6.0/data/GTH_POTENTIALS
     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
     &SCF
       MAX_SCF  100
       EPS_SCF     9.9999999999999995E-07
       SCF_GUESS  RESTART
       &OT  T
         MINIMIZER  CG
         LINESEARCH  3PNT
         PRECONDITIONER  FULL_ALL
         ENERGY_GAP     2.0000000000000000E-03
       &END OT
       &OUTER_SCF  T
         EPS_SCF     9.9999999999999995E-07
         MAX_SCF  30
       &END OUTER_SCF
       &PRINT
         &RESTART  SILENT
           LOG_PRINT_KEY  T
         &END RESTART
       &END PRINT
     &END SCF
     &AUXILIARY_DENSITY_MATRIX_METHOD
       ADMM_PURIFICATION_METHOD  MO_DIAG
       METHOD  BASIS_PROJECTION
     &END AUXILIARY_DENSITY_MATRIX_METHOD
     &QS
       EPS_PGF_ORB     9.9999999999999998E-13
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER  3
       METHOD  GPW
     &END QS
     &MGRID
       NGRIDS  5
       CUTOFF     4.5000000000000000E+02
       REL_CUTOFF     6.0000000000000000E+01
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
         &BECKE88  T
           SCALE_X     7.1999999999999997E-01
         &END BECKE88
         &LYP  T
           SCALE_C     8.1000000000000005E-01
         &END LYP
         &VWN  T
           SCALE_C     1.9000000000000000E-01
           FUNCTIONAL_TYPE  VWN5
         &END VWN
         &XALPHA  T
           SCALE_X     8.0000000000000002E-02
         &END XALPHA
       &END XC_FUNCTIONAL
       &HF
         FRACTION     2.0000000000000001E-01
         &SCREENING
           EPS_SCHWARZ     9.9999999999999995E-07
           SCREEN_ON_INITIAL_P  T
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE  TRUNCATED
           CUTOFF_RADIUS     8.0000000000000000E+00
           T_C_G_DATA /cluster/physics/CP2K/6.0/data/t_c_g.dat
         &END INTERACTION_POTENTIAL
         &MEMORY
           MAX_MEMORY  60
         &END MEMORY
       &END HF
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     8.0000000000000000E+00
           TYPE  DFTD3(BJ)
           PARAMETER_FILE_NAME /cluster/physics/CP2K/6.0/data/dftd3.dat
           REFERENCE_FUNCTIONAL B3LYP
           EPS_CN     1.0000000000000000E-02
           CALCULATE_C9_TERM  T
           REFERENCE_C9_TERM  T
           LONG_RANGE_CORRECTION  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
     &POISSON
       POISSON_SOLVER  PERIODIC
       PERIODIC  XYZ
     &END POISSON
   &END DFT
   &SUBSYS
     &CELL
       A     2.0000000000000018E+01    0.0000000000000000E+00    
0.0000000000000000E+00
       B     0.0000000000000000E+00    2.0000000000000018E+01    
0.0000000000000000E+00
       C     0.0000000000000000E+00    0.0000000000000000E+00    
2.0000000000000018E+01
       PERIODIC  XYZ
       MULTIPLE_UNIT_CELL  1 1 1
     &END CELL
     &COORD
O    9.8820289999999993E+00    1.3292716000000008E+01    
1.0181020000000000E+01
N    8.6871550000000042E+00    1.1444692999999999E+01    
9.2780910000000070E+00
C    1.1716943000000001E+01    1.0161617000000000E+01    
1.0056546000000001E+01
C    1.1600717000000000E+01    8.6459580000000074E+00    
1.0193056000000000E+01
C    1.3151912000000006E+01    1.0657814999999999E+01    
1.0112816000000000E+01
C    1.2401559000000001E+01    8.0986370000000001E+00    
1.1375261000000000E+01
C    1.3934237000000000E+01    1.0088602000000005E+01    
1.1292316000000000E+01
C    1.3857487000000001E+01    8.5615959999999998E+00    
1.1298162000000005E+01
C    9.2583070000000003E+00    1.2408064000000005E+01    
9.7443120000000008E+00
C    7.3158230000000035E+00    1.1151631000000000E+01    
9.2024260000000009E+00
C    6.8901550000000036E+00    9.9923389999999994E+00    
8.5620640000000066E+00
C    6.4031680000000035E+00    1.2031260000000000E+01    
9.7659440000000064E+00
C    5.5293349999999997E+00    9.7272340000000046E+00    
8.4780719999999992E+00
C    5.0466830000000016E+00    1.1757032000000001E+01    
9.6757310000000007E+00
C    4.6054630000000003E+00    1.0607575000000001E+01    
9.0282210000000003E+00
H    1.1138843000000007E+01    1.0637332000000001E+01    
1.0859904999999999E+01
H    1.1970948999999999E+01    8.2097499999999997E+00    
9.2637110000000025E+00
H    1.0546822000000006E+01    8.3695640000000004E+00    
1.0278135000000001E+01
H    1.3141921000000000E+01    1.1747590000000001E+01    
1.0126232000000007E+01
H    1.3624788000000008E+01    1.0355934000000000E+01    
9.1767420000000008E+00
H    1.2343411000000000E+01    7.0098810000000000E+00    
1.1386393000000002E+01
H    1.1965222000000001E+01    8.4442900000000005E+00    
1.2316307000000007E+01
H    1.3531113000000000E+01    1.0473915000000000E+01    
1.2232965000000002E+01
H    1.4970127000000000E+01    1.0424226000000001E+01    
1.1237175000000004E+01
H    1.4436336000000001E+01    8.1495610000000003E+00    
1.2124905999999999E+01
H    1.4304544000000000E+01    8.1803819999999998E+00    
1.0375712999999999E+01
O    1.1226480000000000E+01    1.0585554000000007E+01    
8.7758959999999995E+00
H    1.0272346000000002E+01    1.0446320999999999E+01    
8.7464950000000012E+00
H    5.1889570000000038E+00    8.8331020000000002E+00    
7.9770180000000037E+00
H    3.5486710000000001E+00    1.0401519000000004E+01    
8.9541100000000000E+00
H    6.7544120000000003E+00    1.2919356000000001E+01    
1.0269577000000000E+01
H    4.3362420000000004E+00    1.2443925000000000E+01    
1.0110877000000000E+01
H    7.6146890000000003E+00    9.3157220000000045E+00    
8.1349699999999991E+00
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-BLYP-q1
       &POTENTIAL
1
0.2000000000000000E+00 2 -0.4195961470000000E+01  0.7304982100000000E+00
0
       &END POTENTIAL
     &END KIND
     &KIND O
       BASIS_SET TZV2P-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-BLYP-q6
       &POTENTIAL
2 4
0.2434202600000000E+00 2 -0.1699189235000000E+02  0.2566142060000000E+01
2
0.2208314000000000E+00 1  0.1838885102000000E+02
0.2172007000000000E+00 0
       &END POTENTIAL
     &END KIND
     &KIND N
       BASIS_SET TZV2P-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-BLYP-q5
       &POTENTIAL
2 3
0.2828709400000000E+00 2 -0.1273646720000000E+02  0.1951079260000000E+01
2
0.2552344900000000E+00 1  0.1367893172000000E+02
0.2431325300000000E+00 0
       &END POTENTIAL
     &END KIND
     &KIND C
       BASIS_SET TZV2P-GTH
       BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-BLYP-q4
       &POTENTIAL
2 2
0.3380660900000000E+00 2 -0.9136268710000000E+01  0.1429259560000000E+01
2
0.3023222300000000E+00 1  0.9665512280000000E+01
0.2863791200000000E+00 0
       &END POTENTIAL
     &END KIND
     &TOPOLOGY
       COORD_FILE_NAME /data/ar612/cp2k_organized/XYZ/15rp20ts1p.xyz
       COORD_FILE_FORMAT  XYZ
       NUMBER_OF_ATOMS  33
       CONN_FILE_FORMAT  OFF
       MULTIPLE_UNIT_CELL  1 1 1
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL

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