Pure semiempirical calculation
shihao
shi... at gmail.com
Thu Dec 3 00:00:55 UTC 2009
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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