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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

60388 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
1

2

3
30 Replies

143184 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
error while creating NEB images

Last post by Ankita « Sun Jun 04, 2023 7:06 am
Replies: 1
by Ankita » Sun Jun 04, 2023 6:22 am

1 Replies

8 Views

Last post by Ankita
Sun Jun 04, 2023 7:06 am
Stuck NEB calculation

Last post by anirudhnk « Sun Jun 04, 2023 5:46 am
Replies: 4
by anirudhnk » Sun Jun 04, 2023 12:08 am

4 Replies

23 Views

Last post by anirudhnk
Sun Jun 04, 2023 5:46 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

71 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

104 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

3666 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

192 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

18047 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

14596 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

603 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

1179 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

626 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

1034 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

688 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

611 Views

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

Last post by ibrahim « Fri Mar 31, 2023 1:08 am
Replies: 15
by ibrahim » Wed Mar 08, 2023 5:34 am
1

2
15 Replies

1777 Views

Last post by ibrahim
Fri Mar 31, 2023 1:08 am
dist.pl script shows different distance values

Last post by siddharth « Tue Mar 28, 2023 2:04 pm
Replies: 7
by siddharth » Thu Mar 16, 2023 2:37 pm

7 Replies

967 Views

Last post by siddharth
Tue Mar 28, 2023 2:04 pm
High Migration Energy Barrier

Last post by graeme « Tue Mar 07, 2023 3:06 pm
Replies: 6
by musanna » Sun Feb 12, 2023 7:25 pm

6 Replies

1632 Views

Last post by graeme
Tue Mar 07, 2023 3:06 pm
How to increase resolution of images in NEB method?

Last post by nokimann « Mon Mar 06, 2023 7:44 am
Replies: 2
by nokimann » Fri Mar 03, 2023 3:33 am

2 Replies

832 Views

Last post by nokimann
Mon Mar 06, 2023 7:44 am
NEB apparently hangs

Last post by paulf « Fri Mar 03, 2023 2:17 am
Replies: 5
by paulf » Thu Feb 23, 2023 11:07 am

5 Replies

1217 Views

Last post by paulf
Fri Mar 03, 2023 2:17 am
vtstscripts.tgz

Last post by graeme « Tue Feb 28, 2023 9:09 pm
Replies: 1
by tgomez » Tue Feb 28, 2023 8:21 pm

1 Replies

748 Views

Last post by graeme
Tue Feb 28, 2023 9:09 pm
Compile VASP6.4.0 with latest VTST (195)

Last post by jameshzd « Thu Feb 16, 2023 4:24 pm

by jameshzd » Thu Feb 16, 2023 4:24 pm

0 Replies

1384 Views

Last post by jameshzd
Thu Feb 16, 2023 4:24 pm
Error Pops VTST on VASP 6.3.2

Last post by Sam « Thu Feb 02, 2023 7:13 pm
Replies: 2
by Sam » Thu Feb 02, 2023 4:22 pm

2 Replies

1034 Views

Last post by Sam
Thu Feb 02, 2023 7:13 pm
How to use the script?

Last post by lakakhan « Wed Feb 01, 2023 9:33 am
Replies: 10
by lemon » Wed Oct 17, 2018 2:17 am

10 Replies

37939 Views

Last post by lakakhan
Wed Feb 01, 2023 9:33 am
Movies in .xyz format

Last post by anirudhnk « Sun Jan 29, 2023 7:35 pm
Replies: 2
by anirudhnk » Thu Jan 26, 2023 7:21 pm

2 Replies

1118 Views

Last post by anirudhnk
Sun Jan 29, 2023 7:35 pm
Migration barrier

Last post by graeme « Tue Jan 24, 2023 3:09 pm
Replies: 6
by anirudhnk » Mon Dec 12, 2022 9:02 pm

6 Replies

1853 Views

Last post by graeme
Tue Jan 24, 2023 3:09 pm
Creating Initial and Final POSCARs for NEB calculation>

Last post by graeme « Thu Jan 19, 2023 6:40 pm
Replies: 3
by eeluno0694 » Tue Jan 17, 2023 11:41 pm

3 Replies

1178 Views

Last post by graeme
Thu Jan 19, 2023 6:40 pm
Interpolated Images at Constant V

Last post by graeme « Mon Jan 16, 2023 5:22 pm
Replies: 1
by lizpan1 » Fri Dec 02, 2022 4:48 pm

1 Replies

1228 Views

Last post by graeme
Mon Jan 16, 2023 5:22 pm
error compiling VASP 6.3.0 with VTST

Last post by k.nishi « Sat Jan 14, 2023 3:56 am
Replies: 9
by k.nishi » Mon Dec 26, 2022 9:19 am

9 Replies

2807 Views

Last post by k.nishi
Sat Jan 14, 2023 3:56 am
Vasp6.3

Last post by sung « Fri Jan 13, 2023 3:36 pm
Replies: 1
by ibrahim » Wed Jan 11, 2023 7:56 am

1 Replies

1104 Views

Last post by sung
Fri Jan 13, 2023 3:36 pm
How Does VTST Define Saddle Point When There Are Multiple Saddle Points

Last post by JiQi535 « Fri Dec 30, 2022 9:08 am
Replies: 2
by JiQi535 » Thu Dec 29, 2022 2:33 am

2 Replies

1209 Views

Last post by JiQi535
Fri Dec 30, 2022 9:08 am
VTSTCODE v190 Nvidia comipiler issue

Last post by jiyoung « Tue Dec 27, 2022 6:21 pm
Replies: 2
by jsarlo » Mon Dec 19, 2022 3:46 pm

2 Replies

2103 Views

Last post by jiyoung
Tue Dec 27, 2022 6:21 pm
VTSTCODE for VASP 6.3.0 GPU port

Last post by shaoming « Sun Dec 25, 2022 7:32 am
Replies: 2
by shaoming » Wed Dec 14, 2022 3:11 am

2 Replies

1384 Views

Last post by shaoming
Sun Dec 25, 2022 7:32 am
VASP 6.1.0 GPU for neb

Last post by shaoming « Mon Dec 19, 2022 3:13 am

by shaoming » Mon Dec 19, 2022 3:13 am

0 Replies

1691 Views

Last post by shaoming
Mon Dec 19, 2022 3:13 am
Problem compiling instanton.F

Last post by guedessobrinho « Sun Dec 04, 2022 3:27 pm
Replies: 12
by GingerF » Fri Jun 04, 2021 3:27 pm

12 Replies

11281 Views

Last post by guedessobrinho
Sun Dec 04, 2022 3:27 pm
There is no ml_pyamff.F library in vtstcode-184.tgz

Last post by guedessobrinho « Sun Dec 04, 2022 3:23 pm
Replies: 3
by guedessobrinho » Wed Nov 30, 2022 6:00 pm

3 Replies

1508 Views

Last post by guedessobrinho
Sun Dec 04, 2022 3:23 pm
OUTCAR File Reading

Last post by lizpan1 « Fri Dec 02, 2022 4:46 pm
Replies: 2
by lizpan1 » Wed Nov 02, 2022 8:49 pm

2 Replies

1446 Views

Last post by lizpan1
Fri Dec 02, 2022 4:46 pm
Visualizing in jmol

Last post by as68397 « Wed Nov 09, 2022 11:18 am
Replies: 1
by anirudhnk » Wed Oct 19, 2022 10:49 pm

1 Replies

1641 Views

Last post by as68397
Wed Nov 09, 2022 11:18 am
Reaction path for the charged adsorbates system

Last post by itachww « Mon Oct 03, 2022 4:31 am
Replies: 2
by itachww » Sat Oct 01, 2022 7:37 am

2 Replies

2279 Views

Last post by itachww
Mon Oct 03, 2022 4:31 am
neb2dim.pl ZERO DISTANCE BETWEEN IMAGES

Last post by mingxia323 « Fri Sep 23, 2022 5:02 am
Replies: 2
by mingxia323 » Thu Sep 22, 2022 4:09 am

2 Replies

1743 Views

Last post by mingxia323
Fri Sep 23, 2022 5:02 am
Can we do nonlinear interpolation？

Last post by graeme « Thu Sep 22, 2022 6:55 pm
Replies: 7
by yudeng » Sat Apr 23, 2022 2:04 pm

7 Replies

4559 Views

Last post by graeme
Thu Sep 22, 2022 6:55 pm
Convergence issue with NEB

Last post by graeme « Tue Sep 13, 2022 7:40 pm
Replies: 14
by anirudhnk » Wed Sep 07, 2022 7:59 pm

14 Replies

4387 Views

Last post by graeme
Tue Sep 13, 2022 7:40 pm
Transition state calculation stop with high force using DIMER methods and IOPT=1

Last post by madmax « Fri Aug 19, 2022 3:38 am
Replies: 20
by madmax » Fri Jul 15, 2022 1:27 am
1

2
20 Replies

7957 Views

Last post by madmax
Fri Aug 19, 2022 3:38 am
utilising VASP to model the transitional parts.

Last post by Bryan5 « Thu Aug 04, 2022 10:13 am

by Bryan5 » Thu Aug 04, 2022 10:13 am

0 Replies

3192 Views

Last post by Bryan5
Thu Aug 04, 2022 10:13 am
NEB Convergence problem

Last post by graeme « Sun Jul 31, 2022 12:25 am
Replies: 3
by Hongbo » Wed Jul 27, 2022 12:31 pm

3 Replies

3487 Views

Last post by graeme
Sun Jul 31, 2022 12:25 am
CI-NEB vacancy migration energy

Last post by hydft « Fri Jul 29, 2022 11:33 pm

by hydft » Fri Jul 29, 2022 11:33 pm

0 Replies

3252 Views

Last post by hydft
Fri Jul 29, 2022 11:33 pm
Convergence issue with cation migration in bulk tio2

Last post by ipcxj1 « Fri Jul 29, 2022 6:06 am
Replies: 9
by ipcxj1 » Mon Jul 25, 2022 1:10 pm

9 Replies

4918 Views

Last post by ipcxj1
Fri Jul 29, 2022 6:06 am
NEB converge problem with different number of images

Last post by graeme « Thu Jul 14, 2022 7:27 pm
Replies: 15
by musanna » Sat May 28, 2022 12:10 am
1

2
15 Replies

7723 Views

Last post by graeme
Thu Jul 14, 2022 7:27 pm
Dimer run...good to 0.03 eV/A, but drifted away

Last post by madmax « Wed Jul 13, 2022 12:46 pm
Replies: 3
by kai » Sat Aug 28, 2021 5:13 pm

3 Replies

5356 Views

Last post by madmax
Wed Jul 13, 2022 12:46 pm

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