[CP2K-user] [CP2K:16524] Frozen Atoms Still Moving NEB
ASSIDUO Network
lenardcarroll27 at gmail.com
Fri Jan 28 23:07:08 UTC 2022
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.
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1..120
&END FIXED_ATOMS
&END CONSTRAINT
&BAND
NPROC_REP 64
BAND_TYPE CI-NEB
NUMBER_OF_REPLICA 6
K_SPRING 0.05
ROTATE_FRAMES F
ALIGN_FRAMES F
&CONVERGENCE_CONTROL
MAX_DR 2.0E-03
MAX_FORCE 0.0010
RMS_DR 1.0E-03
RMS_FORCE 0.0050
&END CONVERGENCE_CONTROL
&CI_NEB
NSTEPS_IT 2
&END
&OPTIMIZE_BAND
OPT_TYPE DIIS
OPTIMIZE_END_POINTS FALSE
&DIIS
MAX_STEPS 1000
&END
&END
&PROGRAM_RUN_INFO SILENT
&END
&CONVERGENCE_INFO SILENT
&END
&REPLICA
COORD_FILE_NAME ./0.xyz
&END
&REPLICA
COORD_FILE_NAME ./1.xyz
&END
&REPLICA
COORD_FILE_NAME ./2.xyz
&END
&REPLICA
COORD_FILE_NAME ./3.xyz
&END
&REPLICA
COORD_FILE_NAME ./4.xyz
&END
&REPLICA
COORD_FILE_NAME ./5.xyz
&END
&END BAND
&END MOTION
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