Hi,
I try to use ionic radii AND vibrations in an xyz file, but it doesn t
seem to work:
It works only without vibrations.
It seems to me that the charge is wrongly taken as a DeltaZ.
Here are the two formats that, I used (only one line (Mg2+) as an example)
1) Without Vibs => Mg ionic radius is considered
Mg 0.4578729555 1.0453073192 -2.6001352494 2
2) With vibs => The last "2" is taken as Delta Z
Mg 0.4578729555 1.0453073192 -2.6001352494 -.0089 -.0188 .0494 2
In a previous message
(http://sourceforge.net/mailarchive/message.php?msg_id=10608399),
I have found that the charge must be in column 4 or 7 (with or without
vibs).
Is the atom Symbol column 0? or is it in fact column 5 or 8?
Should all the atoms have a charge column? (I tried both)
Is there a way to unconnect atoms? For example in the same way as polyhedra
(something like "select silicon; nobond magnesium" or "select oxygen;
nobond (2.1)" or "select atmono=46; nobond atomno=23;")
Thanks for your great job
Yves
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