I tried with some small fragments  containing these atoms.<br>It does converge. So it looks not the small exponents of basis functions. My system is non-orthorhombic. does it effect ?<br><br>Liu<br><br><div class="gmail_quote">
2009/9/18 Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
This topic has been discussed several times. You can read about it in<br>
this long list of old messages:<br>
<br>
<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><br>
<br>
Teo<br>
<div class="im"><br>
Liu wrote:<br>
> PS: when DZVP used, the wavefunctions converged well.<br>
> but TZVP, TZV2p cannot work. Any suggestions are appreciated.<br>
><br>
><br>
</div>> 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>>><br>
<div><div></div><div class="h5">><br>
><br>
>     Hi all,<br>
><br>
>     when I move from DZVP to TZVP,<br>
>     got this err: *** 21:37:57 ERRORL2 in<br>
>     cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***<br>
>      ***      0  err=-300  condition FAILED at line 92<br>
><br>
><br>
>     the input is following.<br>
><br>
>     &FORCE_EVAL<br>
>      METHOD Quickstep<br>
>      &DFT<br>
>        POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
>        BASIS_SET_FILE_NAME GTH_BASIS_SETS<br>
>        &MGRID<br>
>          CUTOFF 280<br>
>        &END MGRID<br>
>        &QS<br>
>        &END QS<br>
>        &SCF<br>
>          &OT F<br>
>           MINIMIZER DIIS<br>
>          &END OT<br>
>          EPS_SCF 1.0E-6<br>
>          SCF_GUESS ATOMIC<br>
>        &END SCF<br>
>        &XC<br>
>          &XC_FUNCTIONAL BLYP<br>
>          &END XC_FUNCTIONAL<br>
>        &END XC<br>
>      &END DFT<br>
>      &SUBSYS<br>
>        &CELL<br>
>          ABC 10.3070 8.9419 7.3906<br>
>          ALPHA_BETA_GAMMA 91.9260 105.0460 89.7970<br>
>        &END CELL<br>
>        &COORD<br>
>          O        -0.3895619913      3.0934925555  3.0934925555<br>
>          ......<br>
>          ......<br>
>        &END COORD<br>
>        &KIND H<br>
>          BASIS_SET TZVP-GTH<br>
>          POTENTIAL GTH-BLYP-q1<br>
>        &END KIND<br>
>        &KIND O<br>
>          BASIS_SET TZVP-GTH<br>
>          POTENTIAL GTH-BLYP-q6<br>
>        &END KIND<br>
>        &KIND Si<br>
>          BASIS_SET TZVP-GTH<br>
>          POTENTIAL GTH-BLYP-q4<br>
>        &END KIND<br>
>        &KIND Al<br>
>          BASIS_SET TZVP-GTH<br>
>          POTENTIAL GTH-BLYP-q3<br>
>        &END KIND<br>
>      &END SUBSYS<br>
>     &END FORCE_EVAL<br>
>     &GLOBAL<br>
><br>
>      PROJECT kao<br>
>      RUN_TYPE GEO_OPT<br>
>      PRINT_LEVEL MEDIUM<br>
>     &END GLOBAL<br>
>     &MOTION<br>
>      &GEO_OPT<br>
>        MAX_ITER 300<br>
>        MAX_DR 2.0E-3<br>
>        MAX_FORCE 2.0E-4<br>
>        RMS_DR 1.0E-3<br>
>        RMS_FORCE 1.0E-4<br>
>        OPTIMIZER BFGS<br>
>        &BFGS<br>
><br>
><br>
>         &RESTART<br>
><br>
>         &END RESTART<br>
>        &END BFGS<br>
>      &END GEO_OPT<br>
>     &END MOTION<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ><br>
<br>
<br>
<br>
</div></div></blockquote></div><br>