Interesting, there seems to be a bug in using geometry optimization with DFT grid 'nodisk' option under these circumstances. This input runs quickly and terminates normally:
Title "no2-geovib"
Start no2-geovib
echo
charge 0
geometry units angstroms print xyz
O 0.75760 -0.04378 0.06825
N 2.09353 -0.04378 0.06825
O 3.42945 -0.04378 0.06825
symmetry c1
end
basis "ao basis" cartesian print
* library "6-31G*"
end
dft
mult 2
xc b3lyp
rodft
cgmin
decomp
tolerances tight
grid xfine
end
task dft optimize
task dft freq numerical
This input produces progressively higher energy geometries until it runs out of optimization steps:
Title "no2-geovib"
Start no2-geovib
echo
charge 0
geometry units angstroms print xyz
O 0.75760 -0.04378 0.06825
N 2.09353 -0.04378 0.06825
O 3.42945 -0.04378 0.06825
symmetry c1
end
basis "ao basis" cartesian print
* library "6-31G*"
end
dft
mult 2
xc b3lyp
rodft
cgmin
decomp
tolerances tight
grid xfine nodisk
end
task dft optimize
task dft freq numerical
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -204.97333967 0.0D+00 0.22447 0.10581 0.00000 0.00000 4.4
@ 1 -204.95545153 1.8D-02 0.18350 0.08650 0.02951 0.06260 8.8
@ 2 -204.94675962 8.7D-03 0.16714 0.07879 0.01340 0.02843 12.8
@ 3 -204.94250996 4.2D-03 0.15979 0.07532 0.00640 0.01357 16.7
@ 4 -204.93999303 2.5D-03 0.15562 0.07336 0.00375 0.00795 19.4
@ 5 -204.93749968 2.5D-03 0.15160 0.07147 0.00369 0.00782 22.2
@ 6 -204.93503032 2.5D-03 0.14774 0.06965 0.00363 0.00769 25.1
@ 7 -204.93258045 2.4D-03 0.14402 0.06789 0.00358 0.00758 28.7
@ 8 -204.93005490 2.5D-03 0.14027 0.06613 0.00381 0.00778 33.6
@ 9 -204.92697342 3.1D-03 0.13582 0.06403 0.00492 0.00949 61.0
@ 10 -204.92422775 2.7D-03 0.13195 0.06222 0.00435 0.00844 66.9
@ 11 -204.92145431 2.8D-03 0.12812 0.06043 0.00439 0.00854 82.9
@ 12 -204.91882836 2.6D-03 0.12458 0.05877 0.00417 0.00808 89.2
@ 13 -204.91620944 2.6D-03 0.12112 0.05716 0.00417 0.00807 96.7
@ 14 -204.91367270 2.5D-03 0.11783 0.05564 0.00406 0.00783 104.7
@ 15 -204.91120819 2.5D-03 0.11469 0.05419 0.00396 0.00762 112.6
@ 16 -204.90881147 2.4D-03 0.11169 0.05280 0.00388 0.00743 121.1
@ 17 -204.90640494 2.4D-03 0.10873 0.05144 0.00390 0.00747 128.4
@ 18 -204.90411816 2.3D-03 0.10596 0.05017 0.00374 0.00713 135.9
@ 19 -204.90189926 2.2D-03 0.10331 0.04896 0.00367 0.00694 142.7
@ 20 -204.89974575 2.2D-03 0.10077 0.04780 0.00360 0.00677 149.3
@ 20 -204.89974575 2.2D-03 0.10077 0.04780 0.00360 0.00677 149.3
EDIT: In case it matters, these results were obtained with the latest NWChem snapshot: http://nwchemgit.github.io/download.php?f=Nwchem-dev.revision25716-src.2014-06-09.tar.gz
I compiled using OpenBLAS 0.28 as BLAS and was running under 64 bit Ubuntu 14.04.
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