Search found 2 matches
- Wed Dec 09, 2009 9:10 am
- Forum: Bader
- Topic: How to calculate different orbital charges
- Replies: 3
- Views: 15098
How to calculate different orbital charges
As we konw, bader CHGCAR can tell us each atom's charge in ACF.dat file, but do not divide them into different orbitals(s, p, d). And I wonder how to calculate them in VASP
- Fri Nov 13, 2009 6:33 am
- Forum: VTSTTools
- Topic: does Drotmax set afectting in dimer
- Replies: 1
- Views: 5616
does Drotmax set afectting in dimer
Hi, I use dimer method to calculate a piont based on CI-neb, and this is some results in DIMCAR. I wound to know is it reasonable? And drotmax=4 can infect this calculation? Step Force Torque Energy Curvature Angle 1 6.13578 7.09570 -323.59944 -1.51994 49.60355 1 6.13578 26.21879 -323.59944 -9.94492...