Hi, Thanks for your suggestions. I would try. but, do my positive findings with small fragments show the basis_sets used are okay ? does the box-shape have an influence ? thanks. Liu <div class="gmail_quote"> 2009/9/19 Juerg Hutter <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Hi I see two options: Use basis sets from BASIS_MOLOPT and/or explore other SCF options like MIXING and OT (PRECONDITIONERS). The default obviously is not working for your system. <div><div></div><div class="h5"> regards Juerg Hutter ---------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Sat, 19 Sep 2009, Liu wrote: > hi, > > Indeed, with this setting that error doesnot happen again. however, the > convergence cannot be reached: the total energy explodes very quickly. > > 2009/9/19 Juerg Hutter <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> > >> >> >> Hi >> >> so, did you try >> >> &FORCE_EVAL&DFT&SCF >> CHOLESKY OFF >> >> regards >> >> Juerg Hutter >> >> ---------------------------------------------------------- >> Juerg Hutter Phone : ++41 44 635 4491 >> Physical Chemistry Institute FAX : ++41 44 635 6838 >> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> >> Winterthurerstrasse 190 >> CH-8057 Zurich, Switzerland >> ---------------------------------------------------------- >> >> >> On Sat, 19 Sep 2009, Liu wrote: >> >>> I tried with some small fragments containing these atoms. >>> It does converge. So it looks not the small exponents of basis functions. >> My >>> system is non-orthorhombic. does it effect ? >>> >>> Liu >>> >>> 2009/9/18 Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> >>> >>>> >>>> This topic has been discussed several times. You can read about it in >>>> this long list of old messages: >>>> >>>> >> <a href="http://groups.google.com/groups/search?qt_s=1&q=cp_fm_cholesky_decompose" target="_blank">http://groups.google.com/groups/search?qt_s=1&q=cp_fm_cholesky_decompose</a> >>>> >>>> Teo >>>> >>>> Liu wrote: >>>>> PS: when DZVP used, the wavefunctions converged well. >>>>> but TZVP, TZV2p cannot work. Any suggestions are appreciated. >>>>> >>>>> >>>>> 2009/9/18 Dong <<a href="mailto:xiand...@gmail.com">xiand...@gmail.com</a> <mailto:<a href="mailto:xiand...@gmail.com">xiand...@gmail.com</a>>> >>>>> >>>>> >>>>> Hi all, >>>>> >>>>> when I move from DZVP to TZVP, >>>>> got this err: *** 21:37:57 ERRORL2 in >>>>> cp_fm_cholesky:cp_fm_cholesky_decompose processor *** >>>>> *** 0 err=-300 condition FAILED at line 92 >>>>> >>>>> >>>>> the input is following. >>>>> >>>>> &FORCE_EVAL >>>>> METHOD Quickstep >>>>> &DFT >>>>> POTENTIAL_FILE_NAME GTH_POTENTIALS >>>>> BASIS_SET_FILE_NAME GTH_BASIS_SETS >>>>> &MGRID >>>>> CUTOFF 280 >>>>> &END MGRID >>>>> &QS >>>>> &END QS >>>>> &SCF >>>>> &OT F >>>>> MINIMIZER DIIS >>>>> &END OT >>>>> EPS_SCF 1.0E-6 >>>>> SCF_GUESS ATOMIC >>>>> &END SCF >>>>> &XC >>>>> &XC_FUNCTIONAL BLYP >>>>> &END XC_FUNCTIONAL >>>>> &END XC >>>>> &END DFT >>>>> &SUBSYS >>>>> &CELL >>>>> ABC 10.3070 8.9419 7.3906 >>>>> ALPHA_BETA_GAMMA 91.9260 105.0460 89.7970 >>>>> &END CELL >>>>> &COORD >>>>> O -0.3895619913 3.0934925555 3.0934925555 >>>>> ...... >>>>> ...... >>>>> &END COORD >>>>> &KIND H >>>>> BASIS_SET TZVP-GTH >>>>> POTENTIAL GTH-BLYP-q1 >>>>> &END KIND >>>>> &KIND O >>>>> BASIS_SET TZVP-GTH >>>>> POTENTIAL GTH-BLYP-q6 >>>>> &END KIND >>>>> &KIND Si >>>>> BASIS_SET TZVP-GTH >>>>> POTENTIAL GTH-BLYP-q4 >>>>> &END KIND >>>>> &KIND Al >>>>> BASIS_SET TZVP-GTH >>>>> POTENTIAL GTH-BLYP-q3 >>>>> &END KIND >>>>> &END SUBSYS >>>>> &END FORCE_EVAL >>>>> &GLOBAL >>>>> >>>>> PROJECT kao >>>>> RUN_TYPE GEO_OPT >>>>> PRINT_LEVEL MEDIUM >>>>> &END GLOBAL >>>>> &MOTION >>>>> &GEO_OPT >>>>> MAX_ITER 300 >>>>> MAX_DR 2.0E-3 >>>>> MAX_FORCE 2.0E-4 >>>>> RMS_DR 1.0E-3 >>>>> RMS_FORCE 1.0E-4 >>>>> OPTIMIZER BFGS >>>>> &BFGS >>>>> >>>>> >>>>> &RESTART >>>>> >>>>> &END RESTART >>>>> &END BFGS >>>>> &END GEO_OPT >>>>> &END MOTION >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> >>>>>> >>>> >>>> >>>>> >>>> >>> >>>> >>> >> >>> >> > > > > </div></div></blockquote></div>