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我的cp2k工作是正常运作的，restart, out文档也正常，但不知为何ener文档没有数据！
请问是否我的inp文档有问题:
#Generated by Multiwfn (http://sobereva.com/multiwfn)
&GLOBAL
PROJECT 64CO2
PRINT_LEVEL LOW
RUN_TYPE MD
&END GLOBAL
#&EXT_RESTART
# RESTART_FILE_NAME 64CO2-1.restart
#&END EXT_RESTART
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 21.10000000 0.00000000 0.00000000
B 0.00000000 21.10000000 0.00000000
C 0.00000000 0.00000000 21.10000000
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
C 3.43000000 2.81000000 18.85000000
O 4.30000000 2.05000000 18.69000000
O 2.56000000 3.56000000 19.01000000
C 12.63000000 12.84000000 20.22000000
O 12.89000000 13.85000000 19.71000000
O 12.36000000 11.83000000 20.74000000
C 8.00000000 11.59000000 6.13000000
O 7.79000000 12.66000000 6.53000000
O 8.22000000 10.52000000 5.73000000
C 8.09000000 0.92000000 8.04000000
O 7.51000000 1.76000000 7.48000000
O 8.66000000 0.08000000 8.59000000
C 0.86000000 8.64000000 10.12000000
O 1.26000000 9.12000000 9.14000000
O 0.46000000 8.16000000 11.10000000
C 16.04000000 6.53000000 11.78000000
O 16.56000000 6.90000000 12.75000000
O 15.51000000 6.17000000 10.81000000
C 2.36000000 0.79000000 0.54000000
O 3.32000000 0.18000000 0.34000000
O 1.39000000 1.40000000 0.73000000
C 16.58000000 4.02000000 12.77000000
O 16.56000000 4.05000000 11.61000000
O 16.59000000 3.99000000 13.93000000
C 3.68000000 17.33000000 0.96000000
O 4.58000000 16.83000000 0.43000000
O 2.78000000 17.84000000 1.49000000
C 9.68000000 8.40000000 7.34000000
O 10.56000000 8.99000000 6.87000000
O 8.79000000 7.81000000 7.80000000
C 19.59000000 11.54000000 18.88000000
O 19.27000000 12.65000000 18.99000000
O 19.91000000 10.42000000 18.78000000
C 13.19000000 19.92000000 14.73000000
O 14.10000000 19.37000000 14.25000000
O 12.29000000 20.47000000 15.20000000
C 15.08000000 7.72000000 16.92000000
O 14.51000000 6.80000000 16.48000000
O 15.65000000 8.63000000 17.35000000
C 13.27000000 11.62000000 0.49000000
O 14.28000000 11.05000000 0.45000000
O 12.26000000 12.19000000 0.52000000
C 8.78000000 3.57000000 1.24000000
O 9.59000000 4.10000000 1.88000000
O 7.97000000 3.04000000 0.60000000
C 17.88000000 16.45000000 17.27000000
O 16.97000000 15.72000000 17.29000000
O 18.79000000 17.17000000 17.25000000
C 10.16000000 5.44000000 8.45000000
O 11.10000000 6.08000000 8.69000000
O 9.22000000 4.81000000 8.22000000
C 19.60000000 17.82000000 9.93000000
O 20.75000000 17.63000000 9.87000000
O 18.46000000 18.00000000 9.98000000
C 19.02000000 3.47000000 7.85000000
O 18.49000000 4.34000000 7.32000000
O 19.56000000 2.59000000 8.39000000
C 2.86000000 6.91000000 3.74000000
O 3.52000000 7.77000000 3.32000000
O 2.19000000 6.05000000 4.15000000
C 11.85000000 6.05000000 4.85000000
O 12.43000000 5.78000000 3.89000000
O 11.26000000 6.32000000 5.82000000
C 14.19000000 6.20000000 6.49000000
O 14.28000000 6.63000000 5.41000000
O 14.10000000 5.76000000 7.56000000
C 1.96000000 14.19000000 1.30000000
O 1.99000000 15.35000000 1.27000000
O 1.93000000 13.03000000 1.33000000
C 3.61000000 7.26000000 19.99000000
O 3.30000000 7.55000000 21.06000000
O 3.94000000 6.97000000 18.91000000
C 8.66000000 9.50000000 14.08000000
O 9.47000000 9.47000000 13.25000000
O 7.85000000 9.53000000 14.91000000
C 9.48000000 19.80000000 8.62000000
O 8.85000000 20.75000000 8.40000000
O 10.11000000 18.85000000 8.84000000
C 4.53000000 15.20000000 3.51000000
O 3.70000000 16.01000000 3.43000000
O 5.36000000 14.40000000 3.59000000
C 12.50000000 2.38000000 7.42000000
O 12.14000000 1.62000000 6.63000000
O 12.86000000 3.15000000 8.21000000
C 12.24000000 13.59000000 8.50000000
O 12.76000000 14.62000000 8.63000000
O 11.71000000 12.56000000 8.37000000
C 8.18000000 3.81000000 3.80000000
O 7.86000000 2.70000000 3.90000000
O 8.49000000 4.93000000 3.70000000
C 18.78000000 12.06000000 1.69000000
O 19.84000000 12.49000000 1.87000000
O 17.72000000 11.62000000 1.51000000
C 17.36000000 11.38000000 9.31000000
O 18.47000000 11.71000000 9.34000000
O 16.24000000 11.06000000 9.28000000
C 18.16000000 2.60000000 11.17000000
O 17.50000000 2.10000000 11.99000000
O 18.82000000 3.11000000 10.36000000
C 4.57000000 0.15000000 14.90000000
O 5.21000000 0.27000000 15.86000000
O 3.93000000 0.02000000 13.94000000
C 17.42000000 13.52000000 20.58000000
O 16.36000000 13.59000000 20.09000000
O 18.47000000 13.45000000 21.07000000
C 4.88000000 5.03000000 14.68000000
O 5.80000000 4.36000000 14.89000000
O 3.95000000 5.70000000 14.48000000
C 17.01000000 18.68000000 14.75000000
O 16.36000000 18.81000000 13.80000000
O 17.67000000 18.55000000 15.70000000
C 5.49000000 19.70000000 2.32000000
O 6.46000000 19.25000000 2.76000000
O 4.51000000 20.15000000 1.89000000
C 8.92000000 4.11000000 17.64000000
O 9.56000000 3.43000000 16.94000000
O 8.29000000 4.79000000 18.33000000
C 9.08000000 3.13000000 11.30000000
O 9.26000000 2.02000000 11.60000000
O 8.90000000 4.24000000 10.99000000
C 15.99000000 20.59000000 17.13000000
O 16.20000000 20.10000000 18.16000000
O 15.77000000 21.08000000 16.10000000
C 4.66000000 1.04000000 7.33000000
O 4.06000000 2.03000000 7.28000000
O 5.27000000 0.05000000 7.38000000
C 9.74000000 12.40000000 1.08000000
O 10.33000000 11.43000000 1.33000000
O 9.15000000 13.36000000 0.83000000
C 7.41000000 9.76000000 3.26000000
O 6.59000000 8.97000000 3.47000000
O 8.23000000 10.56000000 3.06000000
C 12.51000000 13.85000000 17.14000000
O 11.94000000 14.87000000 17.14000000
O 13.08000000 12.84000000 17.13000000
C 19.01000000 4.60000000 16.11000000
O 18.37000000 4.07000000 15.30000000
O 19.65000000 5.14000000 16.92000000
C 19.17000000 15.08000000 2.63000000
O 19.70000000 14.73000000 1.66000000
O 18.65000000 15.44000000 3.60000000
C 15.43000000 9.22000000 14.18000000
O 16.58000000 9.06000000 14.27000000
O 14.29000000 9.39000000 14.09000000
C 3.96000000 19.59000000 19.50000000
O 4.89000000 19.90000000 18.87000000
O 3.04000000 19.27000000 20.13000000
C 19.17000000 9.36000000 11.67000000
O 19.44000000 10.41000000 12.07000000
O 18.89000000 8.30000000 11.27000000
C 6.60000000 15.77000000 7.19000000
O 7.46000000 15.65000000 7.96000000
O 5.73000000 15.88000000 6.42000000
C 15.64000000 0.46000000 10.69000000
O 16.56000000 0.30000000 10.00000000
O 14.72000000 0.63000000 11.37000000
C 16.39000000 17.12000000 9.95000000
O 16.11000000 17.70000000 8.98000000
O 16.66000000 16.55000000 10.92000000
C 0.89000000 15.27000000 17.18000000
O 1.52000000 16.15000000 16.75000000
O 0.26000000 14.39000000 17.61000000
C 15.48000000 8.61000000 6.94000000
O 16.16000000 7.78000000 6.50000000
O 14.80000000 9.45000000 7.38000000
C 4.88000000 17.27000000 11.71000000
O 3.76000000 16.97000000 11.72000000
O 6.00000000 17.58000000 11.69000000
C 7.68000000 20.77000000 12.15000000
O 7.01000000 20.52000000 13.07000000
O 8.34000000 21.02000000 11.22000000
C 15.82000000 18.02000000 4.24000000
O 14.71000000 17.68000000 4.22000000
O 16.94000000 18.35000000 4.27000000
C 8.12000000 10.53000000 10.18000000
O 9.05000000 10.76000000 10.83000000
O 7.18000000 10.30000000 9.53000000
C 0.61000000 9.27000000 5.69000000
O 0.97000000 9.02000000 4.62000000
O 0.25000000 9.52000000 6.77000000
C 16.71000000 13.91000000 11.50000000
O 17.77000000 14.30000000 11.75000000
O 15.64000000 13.52000000 11.26000000
C 1.28000000 11.31000000 4.96000000
O 0.30000000 11.87000000 4.66000000
O 2.25000000 10.75000000 5.26000000
C 4.64000000 10.18000000 3.79000000
O 4.71000000 10.44000000 4.92000000
O 4.58000000 9.93000000 2.66000000
C 17.76000000 20.07000000 6.21000000
O 18.61000000 20.84000000 6.02000000
O 16.91000000 19.30000000 6.40000000
&END COORD
# &VELOCITY #You can set initial atomic velocities in this section
# &END VELOCITY
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME 64CO2-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value
EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used
EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 400
REL_CUTOFF 50
&END MGRID
&SCF
MAX_SCF 25 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
# IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
&OT
PRECONDITIONER FULL_ALL #Usually best but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default. 3PNT is more expensive but may be better. GOLD is best but very expensive
ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost
&END RESTART
&END PRINT
&END SCF
&PRINT
&MOMENTS
PERIODIC T #Use Berry phase formula (T) or simple operator (F), the latter normally applies to isolated systems
&END MOMENTS
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 125000 #Number of steps to run
TIMESTEP 0.2 #Step size in fs. Decrease it properly for high temperature simulation
TEMPERATURE 318.15 #Initial and maintained temperature (K)
# COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 200 #Time constant in fs. Smaller/larger results in stronger/weaker temperature coupling
&END CSVR
&END THERMOSTAT
&PRINT
&ENERGY
&EACH
MD 1000 #Output frequency of cell, 0 means never
&END
&END ENERGY
&PROGRAM_RUN_INFO
&EACH
MD 1 #Output frequency of MD information, 0 means never
&END EACH
&END PROGRAM_RUN_INFO
&END PRINT
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1 #Output frequency of coordinates, 0 means never
&END EACH
FORMAT xyz
&END TRAJECTORY
&CELL
&EACH
MD 1000 #Output frequency of cell, 0 means never
&END EACH
&END CELL
&VELOCITIES
&EACH
MD 1000 #Output frequency of velocities, 0 means never
&END EACH
&END VELOCITIES
&FORCES
&EACH
MD 1000 #Output frequency of forces, 0 means never
&END EACH
&END FORCES
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&EACH
MD 1 #Frequency of updating last restart file, 0 means never
&END EACH
&END RESTART
&RESTART_HISTORY
&EACH
MD 1000 #Output frequency of forces, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
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发表于 Post on 2024-12-28 22:12:28
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