If "optimize geometry" fails, atoms aren't visible anymore

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Bugs item #1788651, was opened at 2007-09-05 19:24
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: soc (soc88)
Assigned to: Nobody/Anonymous (nobody)
Summary: If “optimize geometry” fails, atoms aren’t visible anymore

Initial Comment:
If a molecule has an increasing number of atoms “Tools”->“optimize geometry” tends to fail more often, producing a black, non-usable “View”. The Atoms are not visible anymore.

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C O N J U G A T E G R A D I E N T S

STEPS = 100

STEP n E(n) E(n-1)

1    1370.881    5406.779
2    1075.939    1370.881
3     870.825    1075.939
4     803.394     870.825
5     784.854     803.394
6     761.331     784.854
7     747.684     761.331
8     732.933     747.684
9     728.820     732.933

10 720.572 728.820
…
53 682.817 682.869
54 682.780 682.817
55 682.754 682.780
56 682.731 682.754
57 nan 682.731 <===HERE!
58 nan nan
59 nan nan
…
97 nan nan
98 nan nan
99 nan nan
100 nan nan

You can respond by visiting:
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