[CP2K-user] CPASSERT failed
Evelyn Navarro
easa... at gmail.com
Tue Mar 23 09:33:46 UTC 2021
Hello,All
I am a beginner.I know there are mistakes in my files. I dealt with the
problems according to the advice of the official website, but it didn't
work.I wonder what the problem is. The error is CPASSERT failed
&FORCE_EVAL
&DFT
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1.2
&END MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
METHOD xTB
&xTB
CHECK_ATOMIC_CHARGES F
DO_EWALD T
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END
&END QS
&SCF
SCF_GUESS MOPAC
EPS_SCF 1.0E-5
MAX_SCF 500
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END MIXING
&END
&PRINT
&MULLIKEN
&EACH
MD 1
&END
FILENAME Mulliken
&END MULLIKEN
&END
&END DFT
&SUBSYS
&CELL
ABC 18 29 3.3
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT PDB
COORD_FILE_NAME mosse199nvt
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT mosse199nvt
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 100
TIMESTEP 1
TEMPERATURE 330.0
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON [wavenumber_t] 2000
MTS 2
&END NOSE
&END
&END MD
&END MOTION
Best wishes,
Evelyn
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