All,
Solution found! The den2cube source code extracts the number of ions by going to the "Total number of ions in cell" line in the .castep output and cutting away the first 60 characters. If you have less than ten atoms in your system this is fine, but if you have more it truncates the number.
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Search found 2 matches
- Mon Apr 02, 2012 10:37 am
- Forum: Bader
- Topic: bader with castep
- Replies: 4
- Views: 21962
- Mon Feb 06, 2012 3:42 pm
- Forum: Bader
- Topic: bader with castep
- Replies: 4
- Views: 21962
Re: bader with castep
Hey,
I've been having similar problems using CASTEP 5.5.1. I'm using periodic slabs with one or two bound ligands on top and the den2cube utility outputs an incorrect number of atoms every time (ca. 7 for a model with >100). I couldn't find this check2xsf script and OpenBabel is (somewhat ...
I've been having similar problems using CASTEP 5.5.1. I'm using periodic slabs with one or two bound ligands on top and the den2cube utility outputs an incorrect number of atoms every time (ca. 7 for a model with >100). I couldn't find this check2xsf script and OpenBabel is (somewhat ...