hello graeme，
When converting the castep density and the cube format,I always get the wrong out file.After reading some information on internet,I still failed to figure it out. My Material Studio version is 8.0,I don't know whether this is the problem.Files are attached.
Any suggestions would be ...
Search found 2 matches
- Tue Aug 25, 2015 10:09 am
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 49235
- Tue Aug 25, 2015 7:56 am
- Forum: Bader
- Topic: bader with castep
- Replies: 4
- Views: 21962
Re: bader with castep
hello EdinburghLad，
with your solution,I revise the den2cube code and compile it.but the problem is still,I just get the wrong file.I can't understand what it is,could you have a little time to help with it?
here is the wrong cube file
O-TiO2-110-8-vac
Extracted from a CASTEP density formatted ...
with your solution,I revise the den2cube code and compile it.but the problem is still,I just get the wrong file.I can't understand what it is,could you have a little time to help with it?
here is the wrong cube file
O-TiO2-110-8-vac
Extracted from a CASTEP density formatted ...