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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

64174 Views

Last post by graeme
Sat Mar 09, 2013 2:40 am
VTST 2.x code updates

Last post by lcyin « Wed May 30, 2012 8:48 am
Replies: 30
by graeme » Sun Feb 25, 2007 4:16 pm
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3
30 Replies

149148 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
Error compiling vtstcode 6.4 for VASP 6.4.1

Last post by graeme « Fri Nov 24, 2023 8:04 am
Replies: 1
by anirudhnk2 » Tue Nov 21, 2023 5:53 pm

1 Replies

838 Views

Last post by graeme
Fri Nov 24, 2023 8:04 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

526 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

578 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

679 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

1402 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

1180 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

1307 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

707 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

726 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

897 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

809 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

763 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

708 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

5741 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

660 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

775 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

737 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

1055 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

1457 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

1040 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

752 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

815 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

1230 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

1089 Views

Last post by graeme
Sat Aug 05, 2023 3:08 pm
Error with nebmovie.pl script

Last post by graeme « Tue Aug 01, 2023 3:40 pm
Replies: 1
by anirudhnk » Mon Jul 31, 2023 5:44 pm

1 Replies

881 Views

Last post by graeme
Tue Aug 01, 2023 3:40 pm
Movies in .xyz format

Last post by anirudhnk « Wed Jul 26, 2023 9:34 pm
Replies: 9
by anirudhnk » Thu Jan 26, 2023 7:21 pm

9 Replies

4098 Views

Last post by anirudhnk
Wed Jul 26, 2023 9:34 pm
NEB convergence problems

Last post by Aiden83 « Mon Jul 10, 2023 9:33 am
Replies: 3
by Aiden83 » Mon Jun 12, 2023 8:32 am

3 Replies

1548 Views

Last post by Aiden83
Mon Jul 10, 2023 9:33 am
While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'

Last post by graeme « Fri Jun 23, 2023 3:15 pm
Replies: 1
by Deepak_Arumugam » Fri Jun 23, 2023 7:14 am

1 Replies

1178 Views

Last post by graeme
Fri Jun 23, 2023 3:15 pm
Estimated opinion on the simulation results

Last post by Supracrystal « Wed Jun 21, 2023 2:41 pm
Replies: 2
by Supracrystal » Wed Jun 21, 2023 2:25 pm

2 Replies

1280 Views

Last post by Supracrystal
Wed Jun 21, 2023 2:41 pm
Visualization of MODECAR?

Last post by Xinbang Liu « Wed Jun 21, 2023 7:00 am
Replies: 4
by Xinbang Liu » Thu Jun 15, 2023 2:00 am

4 Replies

1622 Views

Last post by Xinbang Liu
Wed Jun 21, 2023 7:00 am
Migration barrier unexpected too large

Last post by gitosr « Sat Jun 17, 2023 8:31 pm
Replies: 2
by gitosr » Mon Jun 05, 2023 3:50 pm

2 Replies

1343 Views

Last post by gitosr
Sat Jun 17, 2023 8:31 pm
Request for Assistance with CINEB Calculations.

Last post by Achraf « Tue Jun 13, 2023 11:20 am
Replies: 2
by Achraf » Sat Jun 10, 2023 2:20 pm

2 Replies

1512 Views

Last post by Achraf
Tue Jun 13, 2023 11:20 am
Compile VASP6.4.0 with latest VTST (195)

Last post by paulf « Sun Jun 11, 2023 3:42 am
Replies: 1
by jameshzd » Thu Feb 16, 2023 4:24 pm

1 Replies

5918 Views

Last post by paulf
Sun Jun 11, 2023 3:42 am
VTST tools problems with vasp 6.4.0 compilation

Last post by paulf « Thu Jun 08, 2023 8:59 am
Replies: 1
by paulf » Thu Jun 08, 2023 8:53 am

1 Replies

1088 Views

Last post by paulf
Thu Jun 08, 2023 8:59 am
Stuck NEB calculation

Last post by graeme « Wed Jun 07, 2023 1:50 am
Replies: 10
by anirudhnk » Sun Jun 04, 2023 12:08 am

10 Replies

3265 Views

Last post by graeme
Wed Jun 07, 2023 1:50 am
error while creating NEB images

Last post by Ankita « Mon Jun 05, 2023 6:03 am
Replies: 3
by Ankita » Sun Jun 04, 2023 6:22 am

3 Replies

1412 Views

Last post by Ankita
Mon Jun 05, 2023 6:03 am
questions about CENTCAR (how to find CENTCAR in OUTCAR)

Last post by Xinbang Liu « Sat May 27, 2023 4:51 pm

by Xinbang Liu » Sat May 27, 2023 4:51 pm

0 Replies

8990 Views

Last post by Xinbang Liu
Sat May 27, 2023 4:51 pm
Vacancy migration

Last post by anirudhnk « Fri May 26, 2023 7:01 pm
Replies: 6
by anirudhnk » Wed May 24, 2023 7:58 pm

6 Replies

2007 Views

Last post by anirudhnk
Fri May 26, 2023 7:01 pm
Restarting pre-converged Dimer Calculations

Last post by Xinbang Liu « Mon May 22, 2023 11:45 am
Replies: 3
by mdh » Tue Mar 08, 2022 1:51 pm

3 Replies

4990 Views

Last post by Xinbang Liu
Mon May 22, 2023 11:45 am
Possible Bug of vtst6.3 compiled with GPU

Last post by zongtang « Wed May 10, 2023 3:26 pm
Replies: 1
by zongtang » Wed May 10, 2023 2:49 pm

1 Replies

1337 Views

Last post by zongtang
Wed May 10, 2023 3:26 pm
Error reading item 'IOPT' from file INCAR.

Last post by gnayak « Wed May 03, 2023 10:27 am
Replies: 9
by mmg016 » Wed Aug 30, 2017 10:09 am

9 Replies

21163 Views

Last post by gnayak
Wed May 03, 2023 10:27 am
Questions about DynMat calculation of gas-phase methanol

Last post by graeme « Fri Apr 21, 2023 2:28 am
Replies: 16
by jianmin » Mon Feb 08, 2010 9:07 pm
1

2
16 Replies

18354 Views

Last post by graeme
Fri Apr 21, 2023 2:28 am
How NEB works when atoms are fixed?

Last post by graeme « Thu Apr 20, 2023 4:01 am
Replies: 3
by musanna » Thu Apr 13, 2023 6:04 am

3 Replies

2475 Views

Last post by graeme
Thu Apr 20, 2023 4:01 am
compile vasp.6.3.0 with vtst-197

Last post by wkq « Sun Apr 16, 2023 1:29 am

by wkq » Sun Apr 16, 2023 1:29 am

0 Replies

11834 Views

Last post by wkq
Sun Apr 16, 2023 1:29 am
vasp6.4 and VTST - different from 6.3 instructions?

Last post by magomez « Sat Apr 08, 2023 11:45 pm
Replies: 2
by magomez » Wed Apr 05, 2023 9:58 pm

2 Replies

2385 Views

Last post by magomez
Sat Apr 08, 2023 11:45 pm
RELAXATION EXPLOSION

Last post by gitosr « Fri Apr 07, 2023 9:08 am
Replies: 3
by gitosr » Mon Jan 30, 2023 9:07 pm

3 Replies

2634 Views

Last post by gitosr
Fri Apr 07, 2023 9:08 am
Optimizer IOPT=2

Last post by Ammi « Thu Apr 06, 2023 8:37 am
Replies: 4
by Ammi » Wed Apr 05, 2023 9:17 am

4 Replies

2596 Views

Last post by Ammi
Thu Apr 06, 2023 8:37 am
About NEB calculations

Last post by poonamsharma « Mon Apr 03, 2023 9:55 pm
Replies: 2
by poonamsharma » Mon Apr 03, 2023 4:24 am

2 Replies

2161 Views

Last post by poonamsharma
Mon Apr 03, 2023 9:55 pm

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