It works. And I need to set the cut value bigger than the default (8.00),
otherwise it will complain "unreasonably small cut for non-periodic run".
Thanks
On Thu, Mar 25, 2010 at 11:50 AM, case <case.biomaps.rutgers.edu> wrote:
> On Thu, Mar 25, 2010, Dian Jiao wrote:
>
> > Here is the input file of the minimization:
> > min in gas
> > &cntrl
> > imin=1,maxcyc=500
> > /
>
> This won't work: the default value for ntb is 1 (for a periodic
> simulation);
> if you need a gas-phase result, you need to set ntb=0. I'd also recommend
> setting igb to 6 (see the manual for details).
>
> ...dac
>
>
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Received on Thu Mar 25 2010 - 11:30:02 PDT
