UT theoretical chemistry code forum

If you can tar.gz your source and send it directly to me - not to the board since that is not allowed. If I look at your code, I can probably figure out the problem. Aside from problems with cleaning old files, I can't think of a reason for this error, but again, looking at your files might provide ...

A reminder that the vasp code is not public domain and can not be posted to this forum. Code related to VTST is fine, but not the main vasp source.

I'm right there with you!

change:

EDDIFG = -0.01

to

EDIFFG = -0.01

You need to make the small code changes mentioned here: https://theory.cm.utexas.edu/vtsttools/installation.html To fix you error you need to pass the stress to the vtstcode (adding TSIF) to the CHAIN_FORCE call: ! CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & ! LATT_CUR%A,LATT_CUR%B,I...

If you post a .tar.gz of your calculation, I can take a look.

I don't understand this; my 6.3 code looks like: IF (newcar_exists) THEN CALL RD_POSCAR_HEAD(LATT_CUR, T_I, NIOND, NIONPD, NTYPD, NTYPPD, IO%IU0, IO%IU6) CALL RD_POSCAR(LATT_CUR, T_I, DYN, NIOND, NIONPD, NTYPD, NTYPPD, IO%IU0, IO%IU6) posion = DYN%POSION CALL unlink("NEWCAR") ENDIF which h...

I'm happy to talk with anyone to get the vtstcode in vasp working. It's hard for me to debug problems that are related to a system that I don't have access to, in contrast to problems related just to input and output files. It was easier on older systems, but now with many possible combinations of m...

I would suggesting starting simple and getting things working before extras (such as using a ML optimizer). I simplified your files in the attached, and it started fine.

There are a few things that seem wrong. First, you need to build vasp with the vtstcode guided by https://theory.cm.utexas.edu/vtsttools/installation.html ; or get help from a student in my group. The .objects file is in the vasp.6.4.0/src directory, but again, if you are new to this process, you ca...

It seems like this might be due to the ordering of the atoms. With the NEB (or GSSNEB) method, you nessecarily have to have a sensible correspondence between ordering of atoms in the initial and final states. I feel like I might be missing the point of the question, but from what I can see, it's up ...

good; I was going to suggest things like clearing your history and refreshing, ... but I assumed that it would sort itself out

try downloading our scripts from https://theory.cm.utexas.edu/vtsttools/download.html ; UT has recently restricted http access vs https, but you should be able to download our scripts from that link.

if you can make the two charge density funds, I can take a look at the problem.

Note: actually include the AECCAR0 and AECCAR2 files.

Temperatures and kinetic energy values are going to be controlled by a thermostat and so both values should fluctuate by Sqrt(N).