UT theoretical chemistry code forum

Thank you very much for your comments and advice :)

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 ...

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 ...

Thank you very much for this useful information.
Have a nice day.
Tran

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 ...