hi, Indeed, with this setting that error doesnot happen again. however, the convergence cannot be reached: the total energy explodes very quickly. <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 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 ---------------------------------------------------------- <div><div></div><div class="h5"> 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>