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April 7, 2020

How to add more than 9 atoms in unit ... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Build Molecule » How to add more than 9 atoms in unit cell? « Previous Next »

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Anonymous
 
Posted on Wednesday, September 04, 2019 - 4:26 am:   

WebMO 19.0.009e. In building or editing the CaCl2 unit cell, I need to add 13 atoms (9 body centered Ca ions plus 4 cl-). But the table seems to hold 9 with only part of the 10th line showing, and no way to expand or move the table. I get the same behavior with Chrome or Firefox browsers. How do I edit lines 10-13 in the unit cell table?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 649
Registered: 11-2006
Posted on Wednesday, September 04, 2019 - 11:19 am:   

Yikes! The dialog is slightly too small to hold the page forward/backward icons that should be below row 10. This likely is somewhat browser specific / OS specific. I will release a fix in the near future. Two possible workarounds in the meantime:

1) You don't actually need 13 atoms. Remember that for a calculation, you need to specify the SYMMETRY UNIQUE atoms. All the "corner" atoms in the unit cell are identical. You should specify only one (or all periodic codes will crash!)

2) You can import the structure from Lookup:Import Mineral....

3) For the experts: If you go to Chrome "Developer Tools", you can "Inspect" the dialog and change increase its height. This is a one time fix though!

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