[CP2K:5044] Energy Computation

[Ari Paavo Seitsonen]

Dear August,

  Adding to Flo's answer, did you realise that your cell is so small that
the periodic replicas of the electron density might even overlap somewhat,
not to mention a strong dipole-dipole interaction over the cells? (Also
there is no need to use broadening/smearing and probably also not mixing;
the cut-off energy of 300 Ry is a bit on the lower side, maybe still
reasonable with PBE, with BLYP it would be low)

    Greetings from Sunny Zurich,

       apsi


2014-03-08 1:37 GMT+01:00 August Melcher <august... at gmail.com>:

> Hello, I am trying to compute the energy of a single water molecule, but
> the I just keep getting a sum of isolated oxygen and two hydrogen atom
> energies.
> Here is my input:
> &FORCE_EVAL
>  METHOD Quickstep
>   &DFT
>   UKS
>   BASIS_SET_FILE_NAME /usr/common/usg/cp2k/2.1.534/tests/QS/GTH_BASIS_SETS
>                 POTENTIAL_FILE_NAME
> /usr/common/usg/cp2k/2.1.534/tests/QS/GTH_POTENTIALS
>   &MGRID
>                         NGRIDS 6
>   CUTOFF 300
>   &END MGRID
>   &QS
>   WF_INTERPOLATION ASPC
>   EXTRAPOLATION_ORDER 3
>   &END QS
>   &SCF
>   EPS_SCF 1.E-6
>   SCF_GUESS ATOMIC
>   MAX_SCF 400
>                         &DIAGONALIZATION ON
>                             ALGORITHM STANDARD
>                         &END DIAGONALIZATION
>                         &MIXING T
>                             METHOD BROYDEN_MIXING
>                             ALPHA 0.4
>                             NBROYDEN 8
>                         &END MIXING
>                         &SMEAR ON
>                             METHOD FERMI_DIRAC
>                             ELECTRONIC_TEMPERATURE [K] 300
>                         &END SMEAR
>                         ADDED_MOS 10
>   &END SCF
>   &XC
>   &XC_FUNCTIONAL PBE
>   &END XC_FUNCTIONAL
>   &END XC
>   &PRINT
>   &END PRINT
>   &END DFT
>   &SUBSYS
>   &CELL
>   A   5.000000000 0.000000000 0.000000000
>                         B  0.000000000 5.000000000 0.000000000
>                         C  0.000000000 0.000000000 5.000000000
>   &END CELL
>   &COORD
>
>                     O 2.790689766 2.0 2.0
>                     H 2.0 2.0 2.612217330
>                     H 3.581379532 2.0 2.612217330
>   &END COORD
> &KIND O
>   BASIS_SET DZVP-GTH
>   POTENTIAL GTH-PBE-q6
>   &END KIND
>   &KIND H
>   BASIS_SET DZVP-GTH
>   POTENTIAL GTH-PBE-q1
>   &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT water
>   RUN_TYPE ENERGY
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> Both the box dimensions and coordinates are meant to be in angstroms. Any
> hints as to what I am doing wrong would be greatly appreciated.
>
> Thanks,
> August
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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