VTSTTools

Moderator: moderators

New Topic

1086 topics

Page 10 of 22
- Jump to page:
Previous
1
…
8
9
10
11
12
…
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

51572 Views

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

Topics

Replies

Views

Last post

Direct band gap at wrong k point on MoS2 monolayer nanosheet

Last post by graeme « Wed Feb 04, 2015 6:09 pm
Replies: 1
by abirdesarkar » Wed Feb 04, 2015 9:35 am

1 Replies

10106 Views

Last post by graeme
Wed Feb 04, 2015 6:09 pm
Dimer error

Last post by graeme « Mon Feb 02, 2015 1:45 am
Replies: 1
by wangjiang12 » Tue Jan 27, 2015 7:38 am

1 Replies

6790 Views

Last post by graeme
Mon Feb 02, 2015 1:45 am
dimer method can not start.

Last post by graeme « Mon Feb 02, 2015 1:45 am
Replies: 8
by ichthyornis » Tue Jan 29, 2008 1:44 pm

8 Replies

23479 Views

Last post by graeme
Mon Feb 02, 2015 1:45 am
About CI-NEB calculation

Last post by graeme « Fri Jan 30, 2015 3:20 am
Replies: 1
by atash » Wed Jan 28, 2015 4:25 pm

1 Replies

8017 Views

Last post by graeme
Fri Jan 30, 2015 3:20 am
Reaction coordiantes in NEB calculation

Last post by graeme « Mon Jan 26, 2015 4:25 am
Replies: 1
by akuritu » Sun Jan 25, 2015 6:52 am

1 Replies

7395 Views

Last post by graeme
Mon Jan 26, 2015 4:25 am
Issue with nebbarrier.pl if NEB doesn't start at a minimum

Last post by graeme « Wed Jan 21, 2015 2:49 pm
Replies: 3
by pecher » Tue Jan 20, 2015 2:00 pm

3 Replies

10142 Views

Last post by graeme
Wed Jan 21, 2015 2:49 pm
No barrier along MEP from NEB

Last post by woaibama « Tue Jan 13, 2015 3:18 am
Replies: 2
by woaibama » Sun Jan 11, 2015 8:44 am

2 Replies

9070 Views

Last post by woaibama
Tue Jan 13, 2015 3:18 am
The biggest value of EDIFFG for NEB I can set

Last post by graeme « Sat Jan 10, 2015 6:55 pm
Replies: 1
by wangjiang12 » Sat Jan 10, 2015 2:56 am

1 Replies

7858 Views

Last post by graeme
Sat Jan 10, 2015 6:55 pm
charge density difference calculation using VASP

Last post by graeme « Sun Jan 04, 2015 6:38 pm
Replies: 1
by arwa68 » Fri Jan 02, 2015 2:07 pm

1 Replies

17374 Views

Last post by graeme
Sun Jan 04, 2015 6:38 pm
VASP5/VASP4

Last post by graeme « Fri Dec 26, 2014 2:24 pm
Replies: 1
by graeme » Thu Dec 25, 2014 7:22 pm

1 Replies

5787 Views

Last post by graeme
Fri Dec 26, 2014 2:24 pm
reason of symmetry breaking in NEB calculation

Last post by farid320 « Tue Dec 23, 2014 8:47 pm
Replies: 2
by farid320 » Sat Dec 20, 2014 8:12 pm

2 Replies

8760 Views

Last post by farid320
Tue Dec 23, 2014 8:47 pm
What is "modified" double nudging?

Last post by graeme « Sat Dec 20, 2014 4:24 pm
Replies: 3
by ehermes » Tue Dec 16, 2014 7:12 pm

3 Replies

73135 Views

Last post by graeme
Sat Dec 20, 2014 4:24 pm
applicability of dimer/lanczos/etc (min-mode methods)

Last post by graeme « Thu Dec 18, 2014 2:49 pm
Replies: 5
by perez » Tue Oct 14, 2014 11:31 am

5 Replies

16583 Views

Last post by graeme
Thu Dec 18, 2014 2:49 pm
CNEB with vdW corrections

Last post by cenwanglai « Sun Dec 14, 2014 6:34 am

by cenwanglai » Sun Dec 14, 2014 6:34 am

0 Replies

57482 Views

Last post by cenwanglai
Sun Dec 14, 2014 6:34 am
Higher Diffusion barrier in unit cell

Last post by dixitmuditk « Thu Dec 04, 2014 11:03 am
Replies: 2
by dixitmuditk » Mon Dec 01, 2014 3:31 pm

2 Replies

8347 Views

Last post by dixitmuditk
Thu Dec 04, 2014 11:03 am
VASP visualization

Last post by pecher « Mon Nov 17, 2014 10:50 am
Replies: 1
by sislam » Thu Nov 06, 2014 12:39 am

1 Replies

8381 Views

Last post by pecher
Mon Nov 17, 2014 10:50 am
order of images in NEB calculations

Last post by graeme « Thu Nov 13, 2014 1:04 pm
Replies: 1
by MCV » Thu Nov 13, 2014 9:29 am

1 Replies

35627 Views

Last post by graeme
Thu Nov 13, 2014 1:04 pm
Dimer method, difficult system

Last post by pecher « Fri Nov 07, 2014 1:38 pm
Replies: 3
by pecher » Wed Oct 29, 2014 2:00 pm

3 Replies

10522 Views

Last post by pecher
Fri Nov 07, 2014 1:38 pm
ion jumps possibly spoil a dimer run?

Last post by perez « Thu Nov 06, 2014 1:41 pm
Replies: 2
by perez » Tue Nov 04, 2014 6:06 pm

2 Replies

8270 Views

Last post by perez
Thu Nov 06, 2014 1:41 pm
Reaction coordinates in NEB

Last post by rgarcia87 « Wed Nov 05, 2014 10:24 am
Replies: 4
by kambiz » Wed Mar 23, 2011 3:01 am

4 Replies

98423 Views

Last post by rgarcia87
Wed Nov 05, 2014 10:24 am
gamma point version

Last post by graeme « Wed Oct 22, 2014 5:56 pm
Replies: 3
by davide.tiana » Wed Oct 22, 2014 10:48 am

3 Replies

9988 Views

Last post by graeme
Wed Oct 22, 2014 5:56 pm
Finding barrier of diffusion on a flexible substrate

Last post by graeme « Fri Oct 03, 2014 12:08 pm
Replies: 1
by yeops » Fri Oct 03, 2014 9:33 am

1 Replies

51083 Views

Last post by graeme
Fri Oct 03, 2014 12:08 pm
ClNEB, TS becoming the anchor image

Last post by ravi.agarwal « Thu Oct 02, 2014 5:18 pm
Replies: 8
by ravi.agarwal » Sun Aug 17, 2014 8:35 pm

8 Replies

20311 Views

Last post by ravi.agarwal
Thu Oct 02, 2014 5:18 pm
newcomer: DIMER METHOD WITH VTST

Last post by graeme « Wed Oct 01, 2014 1:01 pm
Replies: 1
by perez » Wed Oct 01, 2014 10:13 am

1 Replies

7000 Views

Last post by graeme
Wed Oct 01, 2014 1:01 pm
Reference ???

Last post by graeme « Tue Sep 23, 2014 1:08 pm

by graeme » Tue Sep 23, 2014 1:08 pm

0 Replies

19633 Views

Last post by graeme
Tue Sep 23, 2014 1:08 pm
Errors of performing the dimer calculations

Last post by graeme « Tue Sep 23, 2014 1:05 pm
Replies: 1
by Jiang12 » Tue Sep 23, 2014 6:55 am

1 Replies

53751 Views

Last post by graeme
Tue Sep 23, 2014 1:05 pm
At which points are energies evaluated

Last post by markus « Mon Sep 22, 2014 9:39 am
Replies: 4
by markus » Sat Sep 20, 2014 2:19 pm

4 Replies

46006 Views

Last post by markus
Mon Sep 22, 2014 9:39 am
calculate the frequency of TS, vinyl alcohol to acetaldehyde

Last post by lihui « Sun Sep 21, 2014 5:47 am
Replies: 4
by lihui » Tue Sep 16, 2014 12:47 pm

4 Replies

76740 Views

Last post by lihui
Sun Sep 21, 2014 5:47 am
NEB vs CI-NEB differences

Last post by chrisH « Wed Sep 10, 2014 9:38 am
Replies: 2
by chrisH » Tue Sep 09, 2014 4:29 pm

2 Replies

13007 Views

Last post by chrisH
Wed Sep 10, 2014 9:38 am
Multiple saddle poin in CI NEB

Last post by graeme « Mon Sep 08, 2014 12:57 pm
Replies: 1
by manoj » Mon Sep 08, 2014 12:43 pm

1 Replies

7062 Views

Last post by graeme
Mon Sep 08, 2014 12:57 pm
Usage of split_dos, dosplot.pl for plotting total DOS

Last post by Suddha « Fri Sep 05, 2014 4:54 am
Replies: 3
by Suddha » Thu Sep 04, 2014 5:46 am

3 Replies

120656 Views

Last post by Suddha
Fri Sep 05, 2014 4:54 am
problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Last post by xph « Mon Sep 01, 2014 6:21 pm
Replies: 4
by s.zarrini » Thu Aug 28, 2014 4:58 pm

4 Replies

178040 Views

Last post by xph
Mon Sep 01, 2014 6:21 pm
Structural Distortion during NEB run

Last post by psriv « Sun Aug 31, 2014 8:56 am

by psriv » Sun Aug 31, 2014 8:56 am

0 Replies

20055 Views

Last post by psriv
Sun Aug 31, 2014 8:56 am
Restarting a CI-NEB

Last post by s.zarrini « Tue Aug 26, 2014 3:09 pm
Replies: 3
by s.zarrini » Tue Aug 26, 2014 12:29 am

3 Replies

171587 Views

Last post by s.zarrini
Tue Aug 26, 2014 3:09 pm
Spin Porpoised NEB (Large asymmetrical barriers)

Last post by dixitmuditk « Mon Aug 25, 2014 1:01 pm
Replies: 2
by dixitmuditk » Mon Aug 25, 2014 11:35 am

2 Replies

8727 Views

Last post by dixitmuditk
Mon Aug 25, 2014 1:01 pm
Difference between cell and atom dominated path

Last post by graeme « Mon Aug 25, 2014 11:56 am
Replies: 1
by ashutama » Mon Aug 25, 2014 4:21 am

1 Replies

71405 Views

Last post by graeme
Mon Aug 25, 2014 11:56 am
The convergence problem of NEB

Last post by mishralu « Mon Aug 11, 2014 9:54 am
Replies: 8
by mwchang » Fri Jun 07, 2013 11:31 am

8 Replies

164981 Views

Last post by mishralu
Mon Aug 11, 2014 9:54 am
SSNEB is not converging

Last post by tanmoy « Sun Aug 03, 2014 4:32 pm
Replies: 8
by tanmoy » Mon Jul 28, 2014 3:29 pm

8 Replies

21486 Views

Last post by tanmoy
Sun Aug 03, 2014 4:32 pm
non linear interpolation for NEB???

Last post by stsh « Sat Jul 19, 2014 10:44 pm
Replies: 2
by stsh » Fri Jul 18, 2014 9:11 pm

2 Replies

82698 Views

Last post by stsh
Sat Jul 19, 2014 10:44 pm
nebmake.pl

Last post by stsh « Fri Jul 18, 2014 8:28 pm
Replies: 3
by stsh » Tue Jul 15, 2014 6:59 pm

3 Replies

104246 Views

Last post by stsh
Fri Jul 18, 2014 8:28 pm
Cannot generate movie.xyz

Last post by graeme « Wed Jul 16, 2014 8:49 pm
Replies: 1
by vitas » Wed Jul 16, 2014 7:04 am

1 Replies

11903 Views

Last post by graeme
Wed Jul 16, 2014 8:49 pm
NEB - final energy higher than penultimate image

Last post by graeme « Wed Jun 25, 2014 3:34 pm
Replies: 5
by darby91 » Wed Jun 18, 2014 3:25 pm

5 Replies

14679 Views

Last post by graeme
Wed Jun 25, 2014 3:34 pm
install error with new version

Last post by wc5879 « Wed Jun 25, 2014 3:05 am
Replies: 4
by jcconesa » Thu Jun 05, 2014 12:11 pm

4 Replies

147241 Views

Last post by wc5879
Wed Jun 25, 2014 3:05 am
CI-NEB calculations on Pt13 nanoclusters

Last post by ifampiou « Wed Jun 25, 2014 2:29 am
Replies: 8
by ifampiou » Wed Jun 25, 2014 12:53 am

8 Replies

17981 Views

Last post by ifampiou
Wed Jun 25, 2014 2:29 am
Error running dimrun example VTST 2.04b & 2.03b VASP 4.6.36

Last post by mwchang « Thu Jun 19, 2014 10:29 am
Replies: 8
by mtgarvey » Wed Jun 06, 2012 8:03 pm

8 Replies

149100 Views

Last post by mwchang
Thu Jun 19, 2014 10:29 am
With LCLIMB = TRUE LNEBCELL=TRUE

Last post by graeme « Tue Jun 17, 2014 2:45 am
Replies: 5
by Jiang12 » Mon Jun 16, 2014 5:54 am

5 Replies

107026 Views

Last post by graeme
Tue Jun 17, 2014 2:45 am
lanczos: so long a journey

Last post by hakuna « Tue May 27, 2014 1:54 am

by hakuna » Tue May 27, 2014 1:54 am

0 Replies

38855 Views

Last post by hakuna
Tue May 27, 2014 1:54 am
STOL or Sltol for lanczos

Last post by graeme « Sat May 24, 2014 2:43 pm
Replies: 1
by hakuna » Sat May 24, 2014 10:18 am

1 Replies

33802 Views

Last post by graeme
Sat May 24, 2014 2:43 pm
ions don't move

Last post by graeme « Wed May 07, 2014 2:52 am
Replies: 2
by jasius » Tue May 06, 2014 8:11 pm

2 Replies

9779 Views

Last post by graeme
Wed May 07, 2014 2:52 am
L-BFGS moves fixed atoms

Last post by graeme « Fri May 02, 2014 3:28 am
Replies: 4
by ehermes » Mon Apr 07, 2014 9:50 pm

4 Replies

85768 Views

Last post by graeme
Fri May 02, 2014 3:28 am

New Topic

1086 topics

Page 10 of 22
- Jump to page:
Previous
1
…
8
9
10
11
12
…
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