Pure semiempirical calculation

[shihao]

Dear Teo,

Thanks a lot for your prompt reply.  Do you have any idea on when the
fully periodic version may come out?

Regards,
Shihao


On Dec 2, 6:51 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> 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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