convergence issues with rCAM-B3LYP

[Rad]

Indeed my cell non-orthorhombic, ok I will get another version and
compile and also include the following suggestion. Before that I want
to try version 10.0 of the compiler and running into few issues. Here
is my makefile that gives unresolved references erros:

LIBS     = -L{MATHROOT}  -lmkl_scalapack -lmkl_blacs_sgimpt_lp64 -
lmkl_intel_ilp64 -lmkl_core -lmkl_lapack   \
           -L/app2/comenv/ALTIX4700/MATH/lib -lfftw_mpi -lfftw  -
lfftw3  \
           /workspace/radbalu/cp2k/libint_tools/libint_cpp_wrapper.o \
          /workspace/radbalu/libint/lib/libderiv.a \
          /workspace/radbalu/libint/lib/libint.a \
           -lguide -lm \
          -lstdc++  -lmpi

Some of the errors are

/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_zhetrs'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_dormqr'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_cgetrf'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_vml_service_threader_s_1i_c_1o'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_dft_xdzforward'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_clahef'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_vml_service_threader_d_1i_c_1o'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_sgbtrs'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_sgttrs'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_vml_service_threader_s_2i_1o'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_lapack_ssytrd'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_dft_free_allocated_buffers'
/opt/intel/mkl/10.0.1.014/lib/64/libmkl_intel_ilp64.so: undefined
reference to `mkl_dft_compute_backward_zd_out_par'

If you have any suggestions to fix this (our admin is also working on
this) then I can combine all the changes and give it a try.

Thanks everybody
Rad


On Feb 21, 12:01 pm, Fawzi Mohamed <fa... at gmx.ch> wrote:
> Hi rad,
>
> The cutoff is definitely high enough, also lower (280) should work.
> One thing that you might what to change is
> &XC
>    &XC_GRID
>      XC_DERIV spline3
>    &END
> &END
> which should be marginally better.
>
> What is your cell? Is the system periodic? If not I suspect that the  
> error is there, the cell must be at least twice the size of your  
> system (with electrons, not just ions).
>
> For parallel code with non orthorombic cell I had found a bug that  
> Joost fixed just after you compiled:
> Feb 14 16:20:19 2008
> If you are running in parallel and your cell is not orthormbit it is  
> most likely the reason of your problems.
>
> ciao
> Fawzi
> On Feb 21, 2008, at 3:12 PM, Rad wrote:
>
>
>
>
>
> > Dear All,
>
> > I managed to compile cp2k (Last CVS entry               qs_scf_post.F/
> > 1.149/Wed Feb 13 23:07:05 2008) with libint (thaks to Teo's
> > suggestions) and tested the sample input that uses rCAM-B3LYP. This
> > input file was set up to do a single point energy calculation. I
> > adopted the same input file for my system with just 56 atoms and tried
> > a simple geometry optimization. The wave function is not converging at
> > all (at most I got two convergences of the outer loop). Here is the
> > input section I used:
> > &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     BASIS_SET_FILE_NAME EMSL_BASIS_SETS
> >     POTENTIAL_FILE_NAME POTENTIAL
> >     &MGRID
> >       CUTOFF 1600
> >       NGRIDS  5
> >       REL_CUTOFF 50
> >     &END MGRID
> >     &QS
> >       METHOD GAPW
> >       MAP_CONSISTENT
> >        EXTRAPOLATION PS
> >        EXTRAPOLATION_ORDER 2
> >     &END QS
> >     &SCF
> >       &OT on
> >        MINIMIZER  DIIS
> >        PRECONDITIONER FULL_SINGLE_INVERSE
> >        STEPSIZE 0.05
> >       &END OT
> >       &OUTER_SCF
> >          EPS_SCF 1.0E-6
> >          MAX_SCF 40
> >       &END OUTER_SCF
> >       EPS_SCF 1.0E-6
> >       SCF_GUESS RESTART
> >       MAX_SCF 500
> >     &END SCF
> >     &XC
> >       &XC_FUNCTIONAL
> >         &BECKE88
> >           SCALE_X 0.95238
> >         &END
> >         &BECKE88_LR
> >           OMEGA 0.33
> >           SCALE_X -0.94979
> >         &END
> >         &LYP
> >           SCALE_C 1.0
> >         &END
> >         &XALPHA
> >           SCALE_X -0.13590
> >         &END
> >       &END XC_FUNCTIONAL
> >       &HF
> >        &SCREENING
> >          EPS_SCHWARZ 1.0E-10
> >          EPS_BOX 1.0E-10
> >        &END
> >        &MEMORY
> >          MAX_MEMORY 100
> >        &END
> >        &INTERACTION_POTENTIAL
> >          POTENTIAL_TYPE MIX_CL
> >          OMEGA 0.33
> >          SCALE_LONGRANGE 0.94979
> >          SCALE_COULOMB 0.18352
> >        &END
> >       &END
> >     &END XC
> >   &END DFT
>
> > Could you please take a look at it and offer me suggestions to tweak
> > the parametrs for wavefunction convegence.
> > I also tried CG with different step sizes in the OT section and also a
> > run without OT section but still no convergence at all. I will
> > appreciate any suggestions/pointers you may offer in this regard.
>
> > Thanks
> > Rad- Hide quoted text -
>
> - Show quoted text -