UT theoretical chemistry code forum

please check out the attached for the modification for the file of nebmovie.pl. Default was 0 instead of 1.

Thank you, Prof. Henkelman.
I turned back on "$xyzflag = 1; # turn off xyz writing, by default" and this issue was fixed.

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...

It looks like some one brought the same problem on VASP :

https://vasp.at/forum/viewtopic.php?p=23408

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-...

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

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

Thanks a lot. Will give it a try to see how it goes.

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...