Search found 5 matches
- Mon Aug 12, 2019 7:42 pm
- Forum: VTSTTools
- Topic: CI-NEB: max force on atom vs TOTAL-FORCE
- Replies: 5
- Views: 19472
Re: CI-NEB: max force on atom vs TOTAL-FORCE
Thank you very much for your comments and advice :)
- Fri Aug 09, 2019 11:47 am
- Forum: VTSTTools
- Topic: special DOS
- Replies: 1
- Views: 10502
Re: special DOS
Hi, From what I know: 1. To extract partial DOSs, we need to understand the format of each DOS-n file. And in fact, the format of these files is dependent on your setting for LORBIT in the INCAR file. I usually set LORBIT=10, so all DOS-n files have the format of 7 columns: the 1st column is the ene...
- Fri Aug 09, 2019 9:19 am
- Forum: VTSTTools
- Topic: CI-NEB: max force on atom vs TOTAL-FORCE
- Replies: 5
- Views: 19472
Re: CI-NEB: max force on atom vs TOTAL-FORCE
From this answer, I came to another question/idea: Since in a common manner to do NEB calculations, all images are optimized simultaneously and this way is very expensive, both CPU and Memory highly demanding. So can we do like this: 1. Step 1: Optimizing individually each image 2. Step 2: Copy CONT...
- Fri Aug 09, 2019 8:00 am
- Forum: VTSTTools
- Topic: CI-NEB: max force on atom vs TOTAL-FORCE
- Replies: 5
- Views: 19472
Re: CI-NEB: max force on atom vs TOTAL-FORCE
Thank you very much for this useful information.
Have a nice day.
Tran
Have a nice day.
Tran
- Thu Aug 08, 2019 1:29 pm
- Forum: VTSTTools
- Topic: CI-NEB: max force on atom vs TOTAL-FORCE
- Replies: 5
- Views: 19472
CI-NEB: max force on atom vs TOTAL-FORCE
Hello, I would like to ask, how do VTSTtools define max force on an atom in CI-NEB calculations? (which we can see at lines 'FORCES: max atom, RMS' in OUTCAR) It is strange to me that the max force on an atom is converged to a value below abs(EDIFFG) but when I check forces on individual atoms by gr...