[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190802/6ee2383f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image_trajectory.png
Type: image/png
Size: 96321 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190802/6ee2383f/attachment.png>
More information about the CP2K-user
mailing list