VTSTTools

Moderator: moderators

New Topic

1091 topics

Page 1 of 22
- Jump to page:
1
2
3
4
5
…
22
Next

Announcements

Replies

Views

Last post

Posting: vasp source code

Last post by graeme « Wed Jul 10, 2024 11:44 am

by graeme » Wed Jul 10, 2024 11:44 am

0 Replies

141929 Views

Last post by graeme
Wed Jul 10, 2024 11:44 am

Topics

Replies

Views

Last post

VTST 2.x code updates

Last post by graeme « Sat Nov 09, 2024 9:18 pm
Replies: 31
by graeme » Sun Feb 25, 2007 4:16 pm
1

2

3
31 Replies

1630792 Views

Last post by graeme
Sat Nov 09, 2024 9:18 pm
VTST 3.x code updates

Last post by graeme « Sat Mar 09, 2013 2:40 am
Replies: 11
by graeme » Mon Oct 01, 2012 11:25 pm

11 Replies

481974 Views

Last post by graeme
Sat Mar 09, 2013 2:40 am
Inquiry Regarding High Energy Barrier in CI-NEB Calculation

Last post by graeme « Fri Mar 21, 2025 3:09 am
Replies: 9
by esad223 » Sat Mar 08, 2025 1:33 am

9 Replies

34720 Views

Last post by graeme
Fri Mar 21, 2025 3:09 am
Help with NEB Movie Generation Using nebmovie.pl

Last post by Trivanni Yadav « Thu Feb 13, 2025 6:38 pm
Replies: 4
by Trivanni Yadav » Tue Feb 11, 2025 11:36 pm

4 Replies

167281 Views

Last post by Trivanni Yadav
Thu Feb 13, 2025 6:38 pm
NEB with different unit cell size

Last post by souravguhaIISC « Tue Jan 21, 2025 6:43 am

by souravguhaIISC » Tue Jan 21, 2025 6:43 am

0 Replies

68696 Views

Last post by souravguhaIISC
Tue Jan 21, 2025 6:43 am
Effect of Electric field on NEB

Last post by souravguhaIISC « Tue Jan 21, 2025 4:48 am
Replies: 2
by souravguhaIISC » Sun Jan 19, 2025 5:26 pm

2 Replies

83425 Views

Last post by souravguhaIISC
Tue Jan 21, 2025 4:48 am
CI-NEB convergence issue

Last post by Ruoyan « Sat Jan 18, 2025 9:05 am
Replies: 12
by Ruoyan » Fri Dec 27, 2024 6:02 am

12 Replies

295715 Views

Last post by Ruoyan
Sat Jan 18, 2025 9:05 am
Regarding installation of VTST tools (6.x) version with VASP 6.4.3

Last post by avsnehith « Mon Dec 09, 2024 10:15 am
Replies: 10
by avsnehith » Thu Nov 21, 2024 6:38 am

10 Replies

325330 Views

Last post by avsnehith
Mon Dec 09, 2024 10:15 am
Installing VTST with VASP_6.4.3.

Last post by hajgato « Mon Nov 18, 2024 5:33 pm
Replies: 26
by sidd20111992 » Fri May 24, 2024 6:22 pm
1

2
26 Replies

910925 Views

Last post by hajgato
Mon Nov 18, 2024 5:33 pm
How to Handle TS with Lower Imaginary Frequency than Preceding NEB Images?

Last post by nidhit « Sun Nov 17, 2024 6:51 pm
Replies: 4
by nidhit » Sat Nov 16, 2024 8:49 pm

4 Replies

172743 Views

Last post by nidhit
Sun Nov 17, 2024 6:51 pm
Bader analysis of quartz slab

Last post by graeme « Tue Oct 29, 2024 7:34 am
Replies: 1
by Leonardo2 » Sun Oct 27, 2024 11:26 am

1 Replies

99740 Views

Last post by graeme
Tue Oct 29, 2024 7:34 am
Two imaginary frequencies in the transition state in NEB

Last post by foucault3 « Mon Oct 14, 2024 7:55 pm

by foucault3 » Mon Oct 14, 2024 7:55 pm

0 Replies

113666 Views

Last post by foucault3
Mon Oct 14, 2024 7:55 pm
NEB Job Stuck at 84th Iteration Without Error - Assistance Needed

Last post by graeme « Tue Oct 08, 2024 6:58 pm
Replies: 15
by Trivanni Yadav » Sun Oct 06, 2024 6:21 pm
1

2
15 Replies

631412 Views

Last post by graeme
Tue Oct 08, 2024 6:58 pm
Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues

Last post by Trivanni Yadav « Tue Sep 17, 2024 6:34 pm
Replies: 1
by Trivanni Yadav » Tue Sep 17, 2024 5:23 pm

1 Replies

144080 Views

Last post by Trivanni Yadav
Tue Sep 17, 2024 6:34 pm
VASP aborting ... with vasp.6.4.2+vtstcode6.4

Last post by graeme « Fri Jul 05, 2024 9:18 am
Replies: 6
by MCV » Mon Jul 01, 2024 1:30 pm

6 Replies

212048 Views

Last post by graeme
Fri Jul 05, 2024 9:18 am
Bug report for 6.3

Last post by graeme « Wed Jun 12, 2024 6:08 pm
Replies: 1
by Soon Ho Kwon » Fri Jun 07, 2024 11:56 pm

1 Replies

134798 Views

Last post by graeme
Wed Jun 12, 2024 6:08 pm
Comparison of CI-NEB and Dimer Methods for Transition State Localization

Last post by nidhit « Mon Jun 03, 2024 4:59 pm
Replies: 1
by nidhit » Mon Dec 04, 2023 12:10 pm

1 Replies

205827 Views

Last post by nidhit
Mon Jun 03, 2024 4:59 pm
NEB Compiling and Calculation Issue!

Last post by Trivanni Yadav « Fri May 17, 2024 2:27 am
Replies: 7
by Trivanni Yadav » Wed May 08, 2024 4:37 am

7 Replies

323032 Views

Last post by Trivanni Yadav
Fri May 17, 2024 2:27 am
How to creat supercells in GSSNEB

Last post by JXToronto « Mon Apr 08, 2024 12:10 am
Replies: 2
by JXToronto » Sat Mar 16, 2024 10:01 pm

2 Replies

153896 Views

Last post by JXToronto
Mon Apr 08, 2024 12:10 am
CI-NEB: Hubbard U term influences the result a lot.

Last post by yangxx « Tue Mar 19, 2024 9:22 pm

by yangxx » Tue Mar 19, 2024 9:22 pm

0 Replies

160919 Views

Last post by yangxx
Tue Mar 19, 2024 9:22 pm
VTST download

Last post by stefanopanta « Thu Mar 14, 2024 3:04 pm

by stefanopanta » Thu Mar 14, 2024 3:04 pm

0 Replies

151850 Views

Last post by stefanopanta
Thu Mar 14, 2024 3:04 pm
VASP-MD velocities and VACF

Last post by graeme « Mon Feb 26, 2024 8:19 pm
Replies: 21
by santana » Mon Jun 20, 2011 4:06 pm
1

2
21 Replies

1113309 Views

Last post by graeme
Mon Feb 26, 2024 8:19 pm
Cores for NEB

Last post by anirudhnk2 « Wed Feb 14, 2024 12:27 am
Replies: 2
by anirudhnk2 » Tue Feb 13, 2024 9:50 pm

2 Replies

139006 Views

Last post by anirudhnk2
Wed Feb 14, 2024 12:27 am
Force is not going below 0.1 eV/Å in my NEB calculation

Last post by riyazpu « Wed Feb 07, 2024 4:22 pm
Replies: 6
by riyazpu » Tue Feb 06, 2024 10:49 am

6 Replies

281899 Views

Last post by riyazpu
Wed Feb 07, 2024 4:22 pm
Error compiling vtstcode 6.4 for VASP 6.4.1

Last post by graeme « Thu Feb 01, 2024 12:51 am
Replies: 8
by anirudhnk2 » Tue Nov 21, 2023 5:53 pm

8 Replies

261235 Views

Last post by graeme
Thu Feb 01, 2024 12:51 am
No relaxation during CI-NEB calculation

Last post by yangxx « Tue Jan 30, 2024 2:17 am
Replies: 9
by yangxx » Sun Jan 28, 2024 7:01 pm

9 Replies

231337 Views

Last post by yangxx
Tue Jan 30, 2024 2:17 am
How to generate plot after nebspline

Last post by emapet « Mon Dec 04, 2023 11:05 am

by emapet » Mon Dec 04, 2023 11:05 am

0 Replies

162944 Views

Last post by emapet
Mon Dec 04, 2023 11:05 am
GSSNEB

Last post by JXToronto « Fri Nov 17, 2023 12:23 am
Replies: 2
by JXToronto » Thu Nov 16, 2023 2:07 pm

2 Replies

129264 Views

Last post by JXToronto
Fri Nov 17, 2023 12:23 am
Prefactor convergence

Last post by graeme « Thu Nov 16, 2023 12:51 am
Replies: 3
by jstimac » Wed Nov 08, 2023 6:42 am

3 Replies

136992 Views

Last post by graeme
Thu Nov 16, 2023 12:51 am
What does it mean "A" in the Reaction Coordinate axis.

Last post by graeme « Fri Nov 10, 2023 5:21 pm
Replies: 3
by Sam » Thu Nov 09, 2023 3:36 pm

3 Replies

215758 Views

Last post by graeme
Fri Nov 10, 2023 5:21 pm
Downloading vtst scripts

Last post by anirudhnk2 « Mon Oct 23, 2023 8:29 pm
Replies: 2
by anirudhnk2 » Mon Oct 23, 2023 12:36 am

2 Replies

138383 Views

Last post by anirudhnk2
Mon Oct 23, 2023 8:29 pm
nebmake.py error

Last post by pkluijtmans « Mon Oct 23, 2023 1:00 pm

by pkluijtmans » Mon Oct 23, 2023 1:00 pm

0 Replies

171977 Views

Last post by pkluijtmans
Mon Oct 23, 2023 1:00 pm
NEB/ neb.dat (wrong energies) + INTERNAL ERROR

Last post by gvinios « Mon Oct 23, 2023 11:16 am
Replies: 8
by gvinios » Mon Oct 09, 2023 4:55 am

8 Replies

246189 Views

Last post by gvinios
Mon Oct 23, 2023 11:16 am
Reaction Coordinates mean what?

Last post by graeme « Wed Oct 18, 2023 6:55 pm
Replies: 1
by Sam » Wed Oct 18, 2023 10:50 am

1 Replies

159175 Views

Last post by graeme
Wed Oct 18, 2023 6:55 pm
Check the Correctness of NEB Calculations

Last post by JJHuang « Tue Oct 17, 2023 6:09 pm
Replies: 2
by JJHuang » Thu Oct 12, 2023 4:21 pm

2 Replies

129580 Views

Last post by JJHuang
Tue Oct 17, 2023 6:09 pm
NEB JOB failing for MXene gas conversion pathway

Last post by graeme « Tue Oct 17, 2023 4:02 pm
Replies: 3
by ndsram » Mon Oct 16, 2023 6:22 pm

3 Replies

139108 Views

Last post by graeme
Tue Oct 17, 2023 4:02 pm
Errors compiling VTST tools 6.3 into Vasp 6.4.2

Last post by graeme « Mon Oct 16, 2023 2:34 pm
Replies: 3
by paulf » Tue Oct 10, 2023 8:20 am

3 Replies

133781 Views

Last post by graeme
Mon Oct 16, 2023 2:34 pm
non-linear interpolation

Last post by graeme « Mon Oct 09, 2023 5:09 pm
Replies: 3
by pkluijtmans » Mon Oct 09, 2023 2:19 pm

3 Replies

143797 Views

Last post by graeme
Mon Oct 09, 2023 5:09 pm
Negative energy. barrier

Last post by gvinios « Mon Oct 09, 2023 3:10 pm
Replies: 3
by anirudhnk2 » Sun Oct 08, 2023 5:44 pm

3 Replies

160926 Views

Last post by gvinios
Mon Oct 09, 2023 3:10 pm
NEB calculations with spin

Last post by ulashneha « Fri Oct 06, 2023 9:39 am
Replies: 2
by wkq » Mon Jun 26, 2023 8:15 am

2 Replies

225896 Views

Last post by ulashneha
Fri Oct 06, 2023 9:39 am
Combining two neb paths into one

Last post by graeme « Tue Oct 03, 2023 11:42 pm
Replies: 1
by anirudhnk » Tue Oct 03, 2023 12:07 am

1 Replies

145423 Views

Last post by graeme
Tue Oct 03, 2023 11:42 pm
NEB calculation between previously converged images.

Last post by emguilla « Fri Sep 22, 2023 5:26 pm
Replies: 2
by emguilla » Thu Sep 21, 2023 8:32 pm

2 Replies

115014 Views

Last post by emguilla
Fri Sep 22, 2023 5:26 pm
spline

Last post by graeme « Mon Sep 11, 2023 1:02 pm
Replies: 1
by ibrahim » Mon Sep 11, 2023 12:21 am

1 Replies

148976 Views

Last post by graeme
Mon Sep 11, 2023 1:02 pm
NEB CONVERGENCE Not achieved (NSW=1000) and Internal Error with VASP 6.4

Last post by naman_katyal « Thu Aug 31, 2023 6:48 pm
Replies: 1
by mjakhar » Sat Jul 15, 2023 4:15 am

1 Replies

171203 Views

Last post by naman_katyal
Thu Aug 31, 2023 6:48 pm
NEB convergence problem

Last post by graeme « Tue Aug 29, 2023 4:36 pm
Replies: 3
by poonamsharma » Mon Jun 26, 2023 4:38 pm

3 Replies

121196 Views

Last post by graeme
Tue Aug 29, 2023 4:36 pm
What vtstcode whould work with vasp6.2.1?

Last post by graeme « Thu Aug 24, 2023 5:19 pm
Replies: 5
by Soon Ho Kwon » Sat Aug 19, 2023 10:43 pm

5 Replies

219171 Views

Last post by graeme
Thu Aug 24, 2023 5:19 pm
ZPE corrected Energy barrier calculations

Last post by graeme « Tue Aug 22, 2023 1:07 pm
Replies: 1
by flake » Tue Aug 22, 2023 9:15 am

1 Replies

109061 Views

Last post by graeme
Tue Aug 22, 2023 1:07 pm
CI-NEB

Last post by graeme « Fri Aug 18, 2023 6:49 pm
Replies: 1
by ibrahim » Fri Aug 18, 2023 6:31 pm

1 Replies

163036 Views

Last post by graeme
Fri Aug 18, 2023 6:49 pm
Error Compiling VTSTCODE for VASP 6.3.2 (No rule to make target `bfgs.f90', needed by `bfgs.o')

Last post by Sam « Sun Aug 06, 2023 5:13 am
Replies: 2
by Sam » Sat Aug 05, 2023 3:01 am

2 Replies

200488 Views

Last post by Sam
Sun Aug 06, 2023 5:13 am
How to integrate CHGCAR values in Z-direction of a cell?

Last post by graeme « Sat Aug 05, 2023 3:08 pm
Replies: 1
by skm » Wed Aug 02, 2023 7:48 am

1 Replies

203356 Views

Last post by graeme
Sat Aug 05, 2023 3:08 pm

New Topic

1091 topics

Page 1 of 22
- Jump to page:
1
2
3
4
5
…
22
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum