Search found 5 matches
- Wed Dec 14, 2022 10:41 pm
- Forum: VTSTTools
- Topic: How to use the script?
- Replies: 10
- Views: 43845
Re: How to use the script?
Thank you; I'm not sure I completely understand. When I use nebmake.pl the interpolated image POSCAR's appear in my directory, after which I perform SCF. Where here would SSNEB be implemented? I am also unsure of how this would be done using the scripts in vtstscripts.tgz.
- Wed Dec 14, 2022 5:47 pm
- Forum: VTSTTools
- Topic: How to use the script?
- Replies: 10
- Views: 43845
Re: How to use the script?
Could you explain how to implement SSNEB when interpolating images? I have thus far been using nebmake.pl to get intermediate structures but would like to refine my images using solid-state as the cell vectors are changing.
- Fri Dec 02, 2022 4:48 pm
- Forum: VTSTTools
- Topic: Interpolated Images at Constant V
- Replies: 1
- Views: 4466
Interpolated Images at Constant V
Hello,
Is there a way for me to use nebmake.pl while constraining the volumes of my cell to be the same at each image? I am changing the unit cell type and would like for this be controlled.
Thanks.
Is there a way for me to use nebmake.pl while constraining the volumes of my cell to be the same at each image? I am changing the unit cell type and would like for this be controlled.
Thanks.
- Fri Dec 02, 2022 4:46 pm
- Forum: VTSTTools
- Topic: OUTCAR File Reading
- Replies: 2
- Views: 4096
Re: OUTCAR File Reading
Thank you! I looked more into it and think everything is working now.
- Wed Nov 02, 2022 8:49 pm
- Forum: VTSTTools
- Topic: OUTCAR File Reading
- Replies: 2
- Views: 4096
OUTCAR File Reading
Hello, I am using VTST to model a transition pathway using NEB. Despite the fact that my beginning and end images (in folders 00 and 11 respectively) contain POSCAR and OUTCAR files, I consistently receive a message upon output of the interpolated images that "FOR LATER ANALYSIS, PUT OUTCARS IN...