At present, based on the ab initio calculation of the cp2k running silicate melt structure, the atoms in the initial structure are randomly distributed, and there are a total of 266 atoms. Through the xyz file, it is found that the system continues to expand during the running process, and the distance between the atoms becomes very large. The structure is obviously unreasonable, as shown below. Please help to see where the problem is. Thank you all in advance!
@SET SYSNAME CaSiOB
@SET CELL 16.3258
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME ${SYSNAME}
RUN_TYPE MD
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&SCF
MAX_SCF 200
EPS_SCF 1.0e-5
SCF_GUESS ATOMIC
&MIXING T
METHOD PULAY_MIXING
ALPHA 0.5
NBUFFER 5
&END MIXING
&RESTART OFF
&END RESTART
&END PRINT
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&END SCF
&QS
EPS_DEFAULT 1e-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 400
REL_CUTOFF 40
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
DENSITY_CUTOFF 1e-10
GRADIENT_CUTOFF 1e-10
TAU_CUTOFF 1e-10
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 9
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
LONG_RANGE_CORRECTION T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
COORD_FILE ${SYSNAME}.xyz
COORD_FILE_FORMAT XYZ
CONN_FILE_FORMAT OFF
&END TOPOLOGY
&CELL
ABC ${CELL} ${CELL} ${CELL}
ALPHA_BETA_GAMMA 90.0 90.0 90.0
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
&END CELL
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Si
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND Ca
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q10
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVT
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 1000
&END CSVR
&END THERMOSTAT
STEPS 5000
TEMPERATURE 1823
TIMESTEP 2.0
&END MD
&RESTART
FILENAME =${SYSNAME}.rst
&EACH
MD 10
&END EACH
&END RESTART
&STRESS
FILENAME =${SYSNAME}.stress
&EACH
MD 10
&END EACH
&END STRESS
&TRAJECTORY
FORMAT XYZ
UNIT angstrom
&EACH
MD 10
&END EACH
&END TRAJECTORY
&VELOCITIES
FORMAT XYZ
UNIT angstrom/fs
&EACH
MD 10
&END EACH
&END VELOCITIES
&FORCES
FORMAT XYZ
UNIT amu*angstrom/fs^2
&EACH
MD 10
&END EACH
&END FORCES
&CELL
FILENAME =${SYSNAME}.cell
&EACH
MD 10
&END EACH
&END CELL
&END PRINT
&END MOTION
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