[CP2K:2436] Pure semiempirical calculation

[Laino Teodoro]

Dear Shihao,

your input file is using a cutoff interaction for the coulomb/ 
exchange terms of the semi-empirical hamiltonians: this is the source  
of the non-conserved total energy and of the increased temperature.

A fully periodic version (with long-range terms for coulomb  
interactions) is still not yet working.
Regards,
Teo

On 3 Dec 2009, at 00:45, shihao wrote:

> Dear all,
>
> I'm trying to run semiempirical calculations using CP2K.  The system
> has 250 water molecules and uses PBC and NVT ensemble (298.15K).  I
> did test runs for only a few time steps and found that the conserved
> quantity is not well conserved and the temperature keeps increasing
> rapidly (goes up to 2000K).  The input file is attached. Does anyone
> have any ideas on what the problem is?  Any help will be appreciated.
>
> Thanks
> Shihao
>
>
> &GLOBAL
>   PROGRAM_NAME                 CP2K
>   PROJECT_NAME                 wt_bk_01
>   RUN_TYPE                     MD
>   SEED                         1000
>   PREFERRED_FFT_LIBRARY        FFTW
>   PRINT_LEVEL                  LOW
>   SAVE_MEM
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE                   NVT
>     STEPS                      2000
>     TIMESTEP                   0.50
>     TEMPERATURE                298.15
>     &THERMOSTAT
>       TYPE                     NOSE
>       REGION                   GLOBAL
>       &NOSE
>         LENGTH                 3
>         YOSHIDA                3
>         TIMECON                100
>         MTS                    2
>       &END NOSE
>       @INCLUDE run_cp2k.tr1
>     &END THERMOSTAT
>     &THERMAL_REGION
>       @INCLUDE run_cp2k.tr2
>       &PRINT
>         &TEMPERATURE
>           &EACH
>             MD                 20
>           &END EACH
>         &END TEMPERATURE
>       &END PRINT
>     &END THERMAL_REGION
>     &PRINT
>       &ENERGY
>         &EACH
>           MD                   20
>         &END EACH
>       &END ENERGY
>     &END PRINT
>   &END MD
>
>   &PRINT
>     &RESTART
>       &EACH
>         MD                     20
>       &END EACH
>     &END RESTART
>     &RESTART_HISTORY           OFF
>     &END RESTART_HISTORY
>
>     &TRAJECTORY                SILENT
>       FORMAT                   DCD
>       &EACH
>         MD                     20
>       &END EACH
>     &END TRAJECTORY
>     &VELOCITIES                OFF
>     &END VELOCITIES
>     &FORCES                    OFF
>     &END FORCES
>   &END PRINT
> &END MOTION
>
> &FORCE_EVAL
>   &DFT
>     &SCF
>       SCF_GUESS                ATOMIC
>       EPS_SCF                  1.0E-6
>       MAX_SCF                  50
>       &OUTER_SCF
>         EPS_SCF                1.0E-6
>         MAX_SCF                10
>       &END OUTER_SCF
>       &OT
>         PRECONDITIONER         NONE
>         MINIMIZER              DIIS
>         N_DIIS                 7
>       &END OT
>       &PRINT
>         &RESTART
>           &EACH
>             MD                 20
>           &END EACH
>         &END RESTART
>         &RESTART_HISTORY       OFF
>         &END RESTART_HISTORY
>       &END PRINT
>     &END SCF
>
>     &QS
>       METHOD                   AM1
>       EPS_DEFAULT              1.0E-12
>       EXTRAPOLATION            PS
>       EXTRAPOLATION_ORDER      3
>       &SE
>       &END SE
>     &END QS
>     &MGRID
>       COMMENSURATE
>       CUTOFF                   280
>     &END MGRID
>     &POISSON
>       POISSON_SOLVER           PERIODIC
>       PERIODIC                 XYZ
>     &END POISSON
>
>     &PRINT
>       &E_DENSITY_CUBE
>         &EACH
>           MD                   20
>         &END EACH
>       &END E_DENSITY_CUBE
>     &END PRINT
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC                      19.574 19.574 19.574
>       PERIODIC                 XYZ
>     &END CELL
>     &TOPOLOGY
>       COORDINATE               PDB
>       COORD_FILE_NAME          ./run_cp2k.pdb
>       PARA_RES                 T
>     &END TOPOLOGY
>     &KIND                          O
>     &END KIND
>     &KIND                          H
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> --
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