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Re: Error in energy calculation with 8.0.1

Alex Granovsky


if you look into output you'll find:


Use coord=unique

Kind regards,
Alex Granovsky

On Thu Jan 2 '14 10:19pm, Ivan Fedyanin wrote
>I've just updated to v8.0.1, and after the update I can't manage to make FF work.
>I've tried several input files, and three MPI versions (MPICH2, MPICH2-v2 and openmpi).
>With the simplest input like the one listed below (output is also attached), right after

> XC FUNCTIONAL: BECKE 88 EXCHANGE, LYP 88 CORRELATION                          

>I don't see any SCF step. If RUNTYPE=energy the program terminates, if RUNTYPE=optimize it prints zero gradients on all atoms and terminates. An output before the SCF always seems to be ok, the geometry is read, the basis is also read even from an external file etc. I've also tried different options, multiple/single process runs but the result is always the same.

>The previous version (some beta 8x release) worked fine with the mpich2 (or openmpi 1.4) libs installed, and I don't think that the problem is in these libs. I also remember that I probably had the same problem with some ancient version, but don't remember the solution.

>Thanks in advance,


>One of the input files I tried:

> $contrl coord=cart dfttyp=blyp runtyp=optimize $end
> $basis  gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end                            
> C3N6H6O6
>O 8.0 0.0 0.0 0.0
>H 1.0 1.0 0.0 0.0
>H 1.0 0.0 1.0 0.0
> $END


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