Hello Shawn.
I cannot make xxx.cube from your result because den2cube requires xxx.castep and xxx.den_fmt.
I attach den2cube.f90 which mainly fixed unit conversion as Prof. graeme pointed out.
Regards,
Search found 3 matches
- Mon Dec 29, 2014 8:00 am
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 42666
- Wed Oct 08, 2014 12:05 pm
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 42666
Re: Bader and CAstep
Hello lhtlx95,
There are zero-electrons atoms (H and Mg) in your ACF.dat from CASTEP output.
It might be a core charge issue.
Adding core charges to valence charges will solve this, but I dont know whether CASTEP can output core charges or not.
There are zero-electrons atoms (H and Mg) in your ACF.dat from CASTEP output.
It might be a core charge issue.
Adding core charges to valence charges will solve this, but I dont know whether CASTEP can output core charges or not.
- Wed Oct 01, 2014 12:32 pm
- Forum: Bader
- Topic: Bader and CAstep
- Replies: 17
- Views: 42666
Re: Bader and CAstep
Hello, I think there are three issue with den2cube code; 1)Bohr/Ang conversion, 2) density scaling, 3) double count density at periodic boundaries. try this patch and inform me any problem. --- den2cube.f90.orig 2014-08-05 22:31:06.010687000 +0900 +++ den2cube.f90 2014-09-09 20:37:07.180696500 +0900...