Search found 5 matches

by tranvt
Mon Aug 12, 2019 7:42 pm
Forum: VTSTTools
Topic: CI-NEB: max force on atom vs TOTAL-FORCE
Replies: 5
Views: 9153

Re: CI-NEB: max force on atom vs TOTAL-FORCE

Thank you very much for your comments and advice :)
by tranvt
Fri Aug 09, 2019 11:47 am
Forum: VTSTTools
Topic: special DOS
Replies: 1
Views: 5646

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...
by tranvt
Fri Aug 09, 2019 9:19 am
Forum: VTSTTools
Topic: CI-NEB: max force on atom vs TOTAL-FORCE
Replies: 5
Views: 9153

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...
by tranvt
Fri Aug 09, 2019 8:00 am
Forum: VTSTTools
Topic: CI-NEB: max force on atom vs TOTAL-FORCE
Replies: 5
Views: 9153

Re: CI-NEB: max force on atom vs TOTAL-FORCE

Thank you very much for this useful information.
Have a nice day.
Tran
by tranvt
Thu Aug 08, 2019 1:29 pm
Forum: VTSTTools
Topic: CI-NEB: max force on atom vs TOTAL-FORCE
Replies: 5
Views: 9153

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...