Search found 2266 matches
- Thu Sep 26, 2024 2:57 am
- Forum: VTSTTools
- Topic: Installing VTST with VASP_6.4.3.
- Replies: 7
- Views: 27060
Re: Installing VTST with VASP_6.4.3.
I just got the new code and I will have this resolved asap. Thank you for your patience!
- Thu Jul 18, 2024 10:07 pm
- Forum: VTSTTools
- Topic: Installing VTST with VASP_6.4.3.
- Replies: 7
- Views: 27060
Re: Installing VTST with VASP_6.4.3.
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 ...
- Wed Jul 10, 2024 11:44 am
- Forum: VTSTTools
- Topic: Posting: vasp source code
- Replies: 0
- Views: 17313
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.
- Fri Jul 05, 2024 9:18 am
- Forum: VTSTTools
- Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
- Replies: 6
- Views: 12079
Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4
I'm right there with you!
- Thu Jul 04, 2024 3:15 pm
- Forum: VTSTTools
- Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
- Replies: 6
- Views: 12079
Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4
change:
EDDIFG = -0.01
to
EDIFFG = -0.01
EDDIFG = -0.01
to
EDIFFG = -0.01
- Thu Jul 04, 2024 1:35 am
- Forum: VTSTTools
- Topic: Installing VTST with VASP_6.4.3.
- Replies: 7
- Views: 27060
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...
- Thu Jul 04, 2024 1:28 am
- Forum: VTSTTools
- Topic: VASP aborting ... with vasp.6.4.2+vtstcode6.4
- Replies: 6
- Views: 12079
Re: VASP aborting ... with vasp.6.4.2+vtstcode6.4
If you post a .tar.gz of your calculation, I can take a look.
- Wed Jun 12, 2024 6:08 pm
- Forum: VTSTTools
- Topic: Bug report for 6.3
- Replies: 1
- Views: 15808
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...
- Thu May 16, 2024 10:43 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 23495
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...
- Tue May 14, 2024 10:02 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 23495
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.
- Wed May 08, 2024 10:18 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 23495
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...
- Wed Mar 27, 2024 8:50 pm
- Forum: VTSTTools
- Topic: How to creat supercells in GSSNEB
- Replies: 2
- Views: 43308
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 ...
- Sun Mar 24, 2024 1:48 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 67178
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
- Wed Mar 20, 2024 4:01 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 67178
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.
- Fri Mar 15, 2024 4:41 pm
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 67178
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.
Note: actually include the AECCAR0 and AECCAR2 files.