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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

58900 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

136044 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
energy of images

Last post by ibrahim « Fri Mar 24, 2023 2:54 am
Replies: 12
by ibrahim » Wed Mar 08, 2023 5:34 am

12 Replies

318 Views

Last post by ibrahim
Fri Mar 24, 2023 2:54 am
dist.pl script shows different distance values

Last post by graeme « Thu Mar 23, 2023 9:57 pm
Replies: 6
by siddharth » Thu Mar 16, 2023 2:37 pm

6 Replies

110 Views

Last post by graeme
Thu Mar 23, 2023 9:57 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

894 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

273 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

638 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

316 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

417 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

560 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

37019 Views

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

Last post by graeme « Tue Jan 31, 2023 2:26 am
Replies: 1
by gitosr » Mon Jan 30, 2023 9:07 pm

1 Replies

477 Views

Last post by graeme
Tue Jan 31, 2023 2:26 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

622 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

1272 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

634 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

800 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

2115 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

642 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

752 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: 3
by jsarlo » Mon Dec 19, 2022 3:46 pm

3 Replies

973 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

902 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

759 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

10430 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

1007 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

983 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

1216 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

1775 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

1296 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

3957 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

3624 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

6859 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

2407 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

2947 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

2471 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

4232 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

6276 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

4779 Views

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

Last post by graeme « Mon Jun 27, 2022 3:21 pm
Replies: 1
by fmolajaf » Sat Jun 25, 2022 2:33 pm

1 Replies

2703 Views

Last post by graeme
Mon Jun 27, 2022 3:21 pm
NEB Energy linearly extrapolates between initial and final

Last post by graeme « Sat Jun 04, 2022 6:51 pm
Replies: 3
by Madeline_928 » Tue May 31, 2022 10:04 pm

3 Replies

3265 Views

Last post by graeme
Sat Jun 04, 2022 6:51 pm
Calculating entropy and ZPE before and after adsorption

Last post by zeesham_66 « Sat Jun 04, 2022 1:58 pm
Replies: 4
by lexa » Mon Jul 24, 2017 6:14 am

4 Replies

17762 Views

Last post by zeesham_66
Sat Jun 04, 2022 1:58 pm
Neb under external stress

Last post by solarmoon « Sat Jun 04, 2022 1:36 pm
Replies: 2
by solarmoon » Tue May 24, 2022 1:06 pm

2 Replies

2896 Views

Last post by solarmoon
Sat Jun 04, 2022 1:36 pm
Visualization of force in NEB calculations in vasp

Last post by michelariza « Mon May 23, 2022 8:36 pm
Replies: 4
by michelariza » Mon Mar 28, 2022 2:05 pm

4 Replies

3551 Views

Last post by michelariza
Mon May 23, 2022 8:36 pm
DynMat calculation DISPLACECAR

Last post by graeme « Wed May 18, 2022 12:03 pm
Replies: 3
by as2123 » Tue May 17, 2022 9:51 am

3 Replies

3023 Views

Last post by graeme
Wed May 18, 2022 12:03 pm
NEB converge problem

Last post by graeme « Tue May 03, 2022 2:57 am
Replies: 1
by gitosr » Tue Apr 26, 2022 11:32 pm

1 Replies

3074 Views

Last post by graeme
Tue May 03, 2022 2:57 am
CINEB vasp convergence

Last post by graeme « Sat Apr 23, 2022 8:36 pm
Replies: 1
by Y.Hao » Sat Apr 23, 2022 1:24 am

1 Replies

3100 Views

Last post by graeme
Sat Apr 23, 2022 8:36 pm
Gibbs free energy modification after finishing NEB?

Last post by Alford « Sat Apr 23, 2022 6:27 pm

by Alford » Sat Apr 23, 2022 6:27 pm

0 Replies

2839 Views

Last post by Alford
Sat Apr 23, 2022 6:27 pm
Interpolating POSCAR files for images in VASP 6.1.2

Last post by miglani « Wed Apr 13, 2022 2:28 am

by miglani » Wed Apr 13, 2022 2:28 am

0 Replies

2924 Views

Last post by miglani
Wed Apr 13, 2022 2:28 am
Restarting pre-converged Dimer Calculations

Last post by mdh « Thu Mar 31, 2022 10:50 am
Replies: 2
by mdh » Tue Mar 08, 2022 1:51 pm

2 Replies

3423 Views

Last post by mdh
Thu Mar 31, 2022 10:50 am
How to use "neb2dim.pl"

Last post by yamaks « Wed Mar 30, 2022 10:37 am
Replies: 4
by yamaks » Thu Mar 24, 2022 5:12 am

4 Replies

3712 Views

Last post by yamaks
Wed Mar 30, 2022 10:37 am
How to create input files for TS search

Last post by mostafa7_14 « Mon Mar 28, 2022 6:26 am

by mostafa7_14 » Mon Mar 28, 2022 6:26 am

0 Replies

2927 Views

Last post by mostafa7_14
Mon Mar 28, 2022 6:26 am

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