About NEB calculations
Posted: Mon Apr 03, 2023 4:24 am
Dear Users and Experts,
I am trying NEB calculations. I created 4 images in between initial and final relaxed structure and I am getting very high energy values.
00 -395.94910849 = 0
01 37.30329488 = 37.30329488+395.94910849 = 433.25240337
02 1018.48104960 = 1018.48104960+395.94910849 = 1414.43015809
03 1001.09925193 = 1001.09925193+395.94910849 = 1397.04836042
04 37.79655317 = 37.79655317+395.94910849 = 433.74566166
05 -395.95035434 = -395.95035434+395.94910849 = -0.0012458499999752348
After structure visualization, I found that the atoms in the intermediate positions are overlapping with other atoms in the structure. IN the attached ZIP 00 and 05 are my initial and final structures. Please suggest me about how can I form correct intermediate images.
I am trying NEB calculations. I created 4 images in between initial and final relaxed structure and I am getting very high energy values.
00 -395.94910849 = 0
01 37.30329488 = 37.30329488+395.94910849 = 433.25240337
02 1018.48104960 = 1018.48104960+395.94910849 = 1414.43015809
03 1001.09925193 = 1001.09925193+395.94910849 = 1397.04836042
04 37.79655317 = 37.79655317+395.94910849 = 433.74566166
05 -395.95035434 = -395.95035434+395.94910849 = -0.0012458499999752348
After structure visualization, I found that the atoms in the intermediate positions are overlapping with other atoms in the structure. IN the attached ZIP 00 and 05 are my initial and final structures. Please suggest me about how can I form correct intermediate images.