Error when running geo_opt
Eric Shamay
eric.... at gmail.com
Mon Aug 10 23:50:41 UTC 2009
Yes, this works well. It was indeed the starting geometry.
Thanks for the help!
On Aug 7, 4:57 pm, Axel <akoh... at gmail.com> wrote:
> On Aug 7, 4:53 pm, Eric Shamay <eric.... at gmail.com> wrote:
>
> > Toe,
>
> > Thanks for looking into this. The geometry is very wrong - it's only a
> > prelim guess of the perfluorodecyl silane that I was hoping to relax
> > and minimize using cp2k. I will try to find a better starting geometry
> > to work with than what I have and see if that fixes it all up.
>
> why don't you just relax it with a minimal classical force field?
> just using parameters as if all heavy atoms were carbons should
> do the trick. then you have better starting geometry without overlap
> of the cores, which is probably the reason for the failure you are
> seeing with QS.
>
> axel.
>
>
>
> > Thanks!
> > ~Eric
>
> > On Aug 7, 12:09 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>
> > > Hi Eric,
>
> > > this error had nothing to do with GEO_OPT.
>
> > > The geometry of your system looks a bit weird.. are you sure it is ok
> > > (see the nice arrow in the pic ;-) )?!
>
> > > Anyway, the error you get is the effect of some linear dependence at the
> > > basis set level (or geometry totally wrong).
> > > If the geometry is correct, try to use the MOLOPT basis set. It should
> > > behave better for these kind of problems (possibly even with
> > > the arrow one ;-) )
>
> > > Teo
>
> > > Eric Shamay wrote:
> > > > Hello cp2k,
>
> > > > I'm running into trouble when trying to do a GEO_OPT run. I'm posting
> > > > the input file and the tail of the error produced down below. If
> > > > anyone has run into this type of problem before I'd appreciate your
> > > > insight.
>
> > > > ****************************************** input file
> > > > **************************************
>
> > > > &FORCE_EVAL
> > > > METHOD Quickstep
> > > > &DFT
> > > > EXCITATIONS TDDFPT
> > > > LSD
> > > > &MGRID
> > > > CUTOFF 150
> > > > NGRIDS 4
> > > > REL_CUTOFF 40
> > > > &END MGRID
> > > > &QS
> > > > &END QS
> > > > &SCF
> > > > &OUTER_SCF
> > > > EPS_SCF 3.0E-5
> > > > &END OUTER_SCF
> > > > EPS_SCF 1.0E-5
> > > > MAX_SCF 200
> > > > &MIXING
> > > > METHOD DIRECT_P_MIXING
> > > > ALPHA 0.2
> > > > &END
> > > > SCF_GUESS ATOMIC
> > > > &OT T
> > > > MINIMIZER CG
> > > > PRECONDITIONER FULL_ALL
> > > > ENERGY_GAP 0.500 # make larger if poor initial guess on the
> > > > preconditioner
> > > > &END OT
> > > > &END SCF
> > > > &XC
> > > > &XC_GRID
> > > > XC_DERIV SPLINE2_SMOOTH
> > > > XC_SMOOTH_RHO NN10
> > > > &END XC_GRID
> > > > &XC_FUNCTIONAL BLYP
> > > > &PADE
> > > > &END PADE
> > > > &END XC_FUNCTIONAL
> > > > &END XC
> > > > &TDDFPT
> > > > INVERT_S Y
> > > > KERNEL Y
> > > > MAX_KV 60
> > > > NEV 3
> > > > OE_CORR NONE
> > > > PRECOND N
> > > > REORTHO 2
> > > > RES_ETYPE SINGLETS
> > > > RESTARTS 4
> > > > &END TDDFPT
> > > > BASIS_SET_FILE_NAME /home/eric/cp2k/tests/QS/GTH_BASIS_SETS
> > > > POTENTIAL_FILE_NAME /home/eric/cp2k/tests/QS/POTENTIAL
> > > > &END DFT
> > > > &SUBSYS
> > > > &CELL
> > > > ABC 15.0 10.0 10.0
> > > > PERIODIC XYZ
> > > > &END CELL
> > > > &COORD
> > > > C 1.344000 0.000000 0.000000
> > > > F 0.000000 0.000000 0.000000
> > > > F 1.344000 1.344000 0.000000
> > > > F 1.344000 -1.344000 0.000000
> > > > C 2.688000 0.000000 0.000000
> > > > F 2.688000 1.344000 0.000000
> > > > F 2.688000 -1.344000 0.000000
> > > > C 4.032000 0.000000 0.000000
> > > > F 4.032000 1.344000 0.000000
> > > > F 4.032000 -1.344000 0.000000
> > > > C 5.376000 0.000000 0.000000
> > > > F 5.376000 1.344000 0.000000
> > > > F 5.376000 -1.344000 0.000000
> > > > C 6.720000 0.000000 0.000000
> > > > F 6.720000 1.344000 0.000000
> > > > F 6.720000 -1.344000 0.000000
> > > > C 8.064000 0.000000 0.000000
> > > > F 8.064000 1.344000 0.000000
> > > > F 8.064000 -1.344000 0.000000
> > > > C 9.408000 0.000000 0.000000
> > > > F 9.408000 1.344000 0.000000
> > > > F 9.408000 -1.344000 0.000000
> > > > C 10.752000 0.000000 0.000000
> > > > F 10.752000 1.344000 0.000000
> > > > F 10.752000 -1.344000 0.000000
> > > > C 12.096000 0.000000 0.000000
> > > > H 12.096000 1.344000 0.000000
> > > > H 12.096000 -1.344000 0.000000
> > > > C 13.440000 0.000000 0.000000
> > > > H 13.440000 1.344000 0.000000
> > > > H 13.440000 -1.344000 0.000000
> > > > Si 14.500000 0.000000 0.000000
> > > > &END COORD
> > > > &KIND H
> > > > BASIS_SET TZV2P-GTH
> > > > POTENTIAL GTH-BLYP-q1
> > > > &END KIND
> > > > &KIND C
> > > > BASIS_SET TZV2P-GTH
> > > > POTENTIAL GTH-BLYP-q4
> > > > MASS 2.0
> > > > &END KIND
> > > > &KIND F
> > > > BASIS_SET TZV2P-GTH
> > > > POTENTIAL GTH-BLYP-q7
> > > > &END KIND
> > > > &KIND Si
> > > > BASIS_SET TZV2P-GTH
> > > > POTENTIAL GTH-BLYP-q4
> > > > &END KIND
> > > > &END SUBSYS
> > > > &END FORCE_EVAL
> > > > &GLOBAL
> > > > PROJECT_NAME pds-geo-opt
> > > > RUN_TYPE GEO_OPT
> > > > PRINT_LEVEL LOW
> > > > PREFERRED_FFT_LIBRARY FFTW
> > > > &END GLOBAL
>
> > > > *******************************************************************************************
> > > > ******************************************* error output
> > > > *********************************
>
> > > > SCF PARAMETERS Density
> > > > guess: ATOMIC
>
> > > > --------------------------------------------------------
>
> > > > max_scf: 200
>
> > > > max_scf_history: 0
>
> > > > max_diis: 4
>
> > > > --------------------------------------------------------
>
> > > > eps_scf: 1.00E-05
>
> > > > eps_scf_history: 0.00E+00
>
> > > > eps_diis: 1.00E-01
>
> > > > eps_eigval: 1.00E-05
>
> > > > --------------------------------------------------------
> > > > level_shift
> > > > [a.u.]: 0.00
>
> > > > --------------------------------------------------------
> > > > Outer loop SCF in use
> > > > No variables optimised in outer loop
>
> > > > eps_scf 3.00E-05
>
> > > > max_scf 50
> > > > No outer loop optimization
>
> > > > step_size 5.00E-01
>
> > > > 2D_MC| Monte Carlo annealing to optimize the distribution_2d
> > > > 2D_MC| Number of
> > > > moves 400000
> > > > 2D_MC| Number of annealing
> > > > cycles 10
> > > > 2D_MC| Number of reduction steps per
> > > > cycle 5
> > > > 2D_MC| Reduction factor per step
> > > > 0.8000000000
> > > > 2D_MC| Termination tolerance
> > > > 0.0200000000
> > > > 2D_MC| Maximum temperature
> > > > 0.5000000000
> > > > 2D_MC| Swap probability
> > > > 0.9000000000
> > > > 2D_MC| Number of processor
> > > > rows 1
> > > > 2D_MC| Number of processor
> > > > cols 1
> > > > 2D_MC| Number of
> > > > elements 32
> > > > 2D_MC| What do we minimize SMALLEST
> > > > MAXIMUM
> > > > 2D_MC| Cost of optimal
> > > > distribution 219490
> > > > 2D_MC| Cost of found
> > > > distribution 219490
> > > > 2D_MC| Difference in
> > > > percent 0
>
> > > > *******************************************************************************
> > > > *** STARTING GEOMETRY
> > > > OPTIMIZATION ***
> > > > ***
> > > > BFGS ***
>
> > > > *******************************************************************************
>
> > > > Spin 1
>
> > > > Number of electrons: 84
> > > > Number of occupied orbitals: 84
> > > > Number of molecular orbitals: 84
>
> > > > Spin 2
>
> > > > Number of electrons: 83
> > > > Number of occupied orbitals: 83
> > > > Number of molecular orbitals: 83
>
> > > > Number of orbital functions: 652
> > > > Number of independent orbital functions: 652
>
> > ...
>
> > read more »
More information about the CP2K-user
mailing list