Thank you, Prof. Graeme
I ordered the atoms between initial and final states and did my calculation and it gave me reasonable force and energy.
Search found 3 matches
- Fri Feb 18, 2022 12:04 am
- Forum: VTSTTools
- Topic: Forces cannot converge in NEB calculations
- Replies: 10
- Views: 8310
- Tue Feb 15, 2022 7:07 pm
- Forum: VTSTTools
- Topic: Forces cannot converge in NEB calculations
- Replies: 10
- Views: 8310
Re: Forces cannot converge in NEB calculations
Bhubnesh Lama wrote: > Hi All, > I am new to the neb calculation. I am looking at the MEP for motion of Li-ion in > Li3Fe4P4O16. I optimize the IS and FS using EDIFFG = -0.01 and also I am using > LDA+U. My INCAR for the neb calculation is: > > system = LFP > ENCUT = 520 eV > LMAXMIX = 4 # L channel...
- Mon Feb 14, 2022 9:51 pm
- Forum: VTSTTools
- Topic: Forces cannot converge in NEB calculations
- Replies: 10
- Views: 8310
Re: Forces cannot converge in NEB calculations
Hi All, I am new to the neb calculation. I am looking at the MEP for motion of Li-ion in Li3Fe4P4O16. I optimize the IS and FS using EDIFFG = -0.01 and also I am using LDA+U. My INCAR for the neb calculation is: system = LFP ENCUT = 520 eV LMAXMIX = 4 # L channel mixing for the mixing charge and wav...