Search found 2264 matches

by graeme
Wed Jul 10, 2024 11:44 am
Forum: VTSTTools
Topic: Posting: vasp source code
Replies: 0
Views: 2295

Posting: vasp source code

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.
by graeme
Fri Jul 05, 2024 9:18 am
Forum: VTSTTools
Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
Replies: 6
Views: 1484

Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4

I'm right there with you!
by graeme
Thu Jul 04, 2024 3:15 pm
Forum: VTSTTools
Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
Replies: 6
Views: 1484

Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4

change:

EDDIFG = -0.01

to

EDIFFG = -0.01
by graeme
Thu Jul 04, 2024 1:35 am
Forum: VTSTTools
Topic: Installing VTST with VASP_6.4.3.
Replies: 2
Views: 10762

Re: Installing VTST with VASP_6.4.3.

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...
by graeme
Thu Jul 04, 2024 1:28 am
Forum: VTSTTools
Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
Replies: 6
Views: 1484

Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4

If you post a .tar.gz of your calculation, I can take a look.
by graeme
Wed Jun 12, 2024 6:08 pm
Forum: VTSTTools
Topic: Bug report for 6.3
Replies: 1
Views: 8876

Re: Bug report for 6.3

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...
by graeme
Thu May 16, 2024 10:43 pm
Forum: VTSTTools
Topic: NEB Compiling and Calculation Issue!
Replies: 7
Views: 12111

Re: NEB Compiling and Calculation Issue!

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...
by graeme
Tue May 14, 2024 10:02 pm
Forum: VTSTTools
Topic: NEB Compiling and Calculation Issue!
Replies: 7
Views: 12111

Re: NEB Compiling and Calculation Issue!

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.
by graeme
Wed May 08, 2024 10:18 pm
Forum: VTSTTools
Topic: NEB Compiling and Calculation Issue!
Replies: 7
Views: 12111

Re: NEB Compiling and Calculation Issue!

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...
by graeme
Wed Mar 27, 2024 8:50 pm
Forum: VTSTTools
Topic: How to creat supercells in GSSNEB
Replies: 2
Views: 35774

Re: How to creat supercells in GSSNEB

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 ...
by graeme
Sun Mar 24, 2024 1:48 am
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 46329

Re: Bader Charge Analysis Problem

good; I was going to suggest things like clearing your history and refreshing, ... but I assumed that it would sort itself out
by graeme
Wed Mar 20, 2024 4:01 am
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 46329

Re: Bader Charge Analysis Problem

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.
by graeme
Fri Mar 15, 2024 4:41 pm
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 46329

Re: Bader Charge Analysis Problem

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.
by graeme
Mon Feb 26, 2024 8:19 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 105409

Re: VASP-MD velocities and VACF

Temperatures and kinetic energy values are going to be controlled by a thermostat and so both values should fluctuate by Sqrt(N).
by graeme
Wed Feb 14, 2024 12:00 am
Forum: VTSTTools
Topic: Cores for NEB
Replies: 2
Views: 24380

Re: Cores for NEB

either is fine