Search found 9 matches
- Fri Jul 21, 2023 5:14 pm
- Forum: VTSTTools
- Topic: Movies in .xyz format
- Replies: 9
- Views: 46197
Re: Movies in .xyz format
please check out the attached for the modification for the file of nebmovie.pl. Default was 0 instead of 1.
- Wed Jul 05, 2023 3:49 pm
- Forum: VTSTTools
- Topic: Movies in .xyz format
- Replies: 9
- Views: 46197
Re: Movies in .xyz format
Thank you, Prof. Henkelman.
I turned back on "$xyzflag = 1; # turn off xyz writing, by default" and this issue was fixed.
I turned back on "$xyzflag = 1; # turn off xyz writing, by default" and this issue was fixed.
- Mon Jun 26, 2023 3:36 pm
- Forum: VTSTTools
- Topic: Movies in .xyz format
- Replies: 9
- Views: 46197
Re: Movies in .xyz format
Hello, Just came up with a question for the same topic. Recently, I tried nebmovie.pl to make a movie.xyz file to visualize. 1) The file I got is a series coordinates from the CONTCAR/POSCAR files like the following, which is different the format from the last post. 2) Also the latest script generat...
- Wed May 10, 2023 3:26 pm
- Forum: VTSTTools
- Topic: Possible Bug of vtst6.3 compiled with GPU
- Replies: 1
- Views: 5600
Re: Possible Bug of vtst6.3 compiled with GPU
It looks like some one brought the same problem on VASP :
https://vasp.at/forum/viewtopic.php?p=23408
https://vasp.at/forum/viewtopic.php?p=23408
- Wed May 10, 2023 2:49 pm
- Forum: VTSTTools
- Topic: Possible Bug of vtst6.3 compiled with GPU
- Replies: 1
- Views: 5600
Possible Bug of vtst6.3 compiled with GPU
Hello, Recently I tried to run VTST jobs with the version of vtst6.3 compiled with VASP 6.3.2 GPU. I was able to run VTST and the gpu performance was good. (1) However, it stopped in the middle: ================================================== 5 F= -.12687222E+04 E0= -.12687027E+04 d E =-.163681E-...
- Sat Jan 02, 2021 6:55 pm
- Forum: VTSTTools
- Topic: Transition State Search for Spin polarization Calculations
- Replies: 5
- Views: 14213
Re: Transition State Search for Spin polarization Calculations
Hi Graeme,
Thanks, yes, multiple WAVECARs can be read if present in the folders for a NEB calculation; I didn't check the OUTCARs carefully.
Best,
Zongtang
Thanks, yes, multiple WAVECARs can be read if present in the folders for a NEB calculation; I didn't check the OUTCARs carefully.
Best,
Zongtang
- Fri Jan 01, 2021 9:37 pm
- Forum: VTSTTools
- Topic: Transition State Search for Spin polarization Calculations
- Replies: 5
- Views: 14213
Re: Transition State Search for Spin polarization Calculations
Yes, it worked for some calculations. Sometimes a different optimizer is also helpful for some challenging jobs.
By the way, I found out only one WAVECAR can be read in a TS calculation. Is there a way to read multiple WAVECARs for multiple images ?
Thanks a lot.
Zongtang
By the way, I found out only one WAVECAR can be read in a TS calculation. Is there a way to read multiple WAVECARs for multiple images ?
Thanks a lot.
Zongtang
- Fri Nov 06, 2020 3:05 am
- Forum: VTSTTools
- Topic: Transition State Search for Spin polarization Calculations
- Replies: 5
- Views: 14213
Re: Transition State Search for Spin polarization Calculations
Thanks a lot. Will give it a try to see how it goes.
- Wed Nov 04, 2020 7:26 pm
- Forum: VTSTTools
- Topic: Transition State Search for Spin polarization Calculations
- Replies: 5
- Views: 14213
Transition State Search for Spin polarization Calculations
Hi, I am having an convergence issue for the transition state search for the spin polarization calculations. For example, the reactant and product have different spins; along the pathway, there exists a point of where the spin has to change. I could get the forces of most images less than 0.05 by sp...