Error when running geo_opt
Eric Shamay
eric.... at gmail.com
Fri Aug 7 20:53:14 UTC 2009
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.
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
>
> > Extrapolation method: initial_guess
>
> > SCF WAVEFUNCTION OPTIMIZATION
>
> > ----------------------------------- OT
> > ---------------------------------------
>
> > Allowing for rotations: F
> > Optimizing orbital energies: F
> > Minimizer : CG : conjugate gradient
> > Preconditioner : FULL_ALL : diagonalization, state
> > selective
> > Precond_solver : DEFAULT
> > Line search : 2PNT : 2 energies, one gradient
> > stepsize : 0.15000000
> > energy_gap : 0.50000000
>
> > eps_taylor : 0.10000E-15
> > max_taylor : 4
>
> > mixed_precision : F
>
> > ----------------------------------- OT
> > ---------------------------------------
>
> > Step Update method Time Convergence Total
> > energy Change
>
> > ------------------------------------------------------------------------------
> > *
> > *** 10:36:28 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> > processor ***
> > *** 0 err=-300 condition FAILED at line
> > 92 ***
> > *
>
> > ===== Routine Calling Stack =====
>
> > 10 cp_fm_cholesky_decompose
> > 9 make_preconditioner_single
> > 8 init_scf_loop
> > 7 scf_env_do_scf
> > 6 qs_energies_scf
> > 5 qs_forces
> > 4 cp_eval_at
> > 3 geoopt_bfgs
> > 2 cp_geo_opt
> > 1 CP2K
> > CP2K| condition FAILED at line 92
> > CP2K| Abnormal program termination, stopped by process number 0
>
> > *******************************************************************************************
>
>
>
> mol002.gif
> 7KViewDownload
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