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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

142106 Views

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

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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

176298 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

343471 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

108023 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

105204 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

115136 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

111201 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

105851 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

67870 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

62637 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

53410 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

310682 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

34543 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

128104 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

220430 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

66417 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

84428 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

52479 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

440452 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

19090 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

172396 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

16214 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

64125 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

144829 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

26275 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

482774 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

18902 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

21093 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

11253 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

54984 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

9054 Views

Last post by graeme
Tue Feb 28, 2023 9:09 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

126414 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

57472 Views

Last post by lakakhan
Wed Feb 01, 2023 9:33 am
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

162436 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

12902 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

9960 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

294446 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

106601 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

9266 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

166255 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

121051 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

163526 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

322907 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

143074 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

10089 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

84071 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

11187 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

10243 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

20698 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

328220 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

353122 Views

Last post by madmax
Fri Aug 19, 2022 3:38 am

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