VTSTTools

Moderator: moderators

New Topic

1093 topics

Page 9 of 22
- Jump to page:
Previous
1
…
7
8
9
10
11
…
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

149661 Views

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

Topics

Replies

Views

Last post

MedeA VTST -reg

Last post by kishoremayur « Wed Mar 16, 2016 3:30 am
Replies: 2
by kishoremayur » Mon Feb 29, 2016 4:53 am

2 Replies

10176 Views

Last post by kishoremayur
Wed Mar 16, 2016 3:30 am
Simulation of CO adsorbing onto MnO surface, have a question about frequencies

Last post by graeme « Mon Mar 14, 2016 4:14 pm
Replies: 1
by hanc0129 » Mon Mar 07, 2016 5:00 pm

1 Replies

8251 Views

Last post by graeme
Mon Mar 14, 2016 4:14 pm
NEB calculations of epoxidation of ethylene

Last post by graeme « Mon Mar 14, 2016 4:07 pm
Replies: 1
by urbiztondo » Tue Mar 08, 2016 5:32 pm

1 Replies

7819 Views

Last post by graeme
Mon Mar 14, 2016 4:07 pm
tangential force in TST calculation

Last post by szygmunt « Thu Mar 03, 2016 4:53 am
Replies: 7
by DIDO » Mon Jan 29, 2007 11:00 pm

7 Replies

30719 Views

Last post by szygmunt
Thu Mar 03, 2016 4:53 am
Issue of CI-NEB with low energy barriers

Last post by graeme « Sun Feb 28, 2016 3:35 am
Replies: 1
by abhipitt » Sat Feb 27, 2016 1:07 am

1 Replies

8394 Views

Last post by graeme
Sun Feb 28, 2016 3:35 am
A questions about obtained modes

Last post by graeme « Wed Feb 24, 2016 5:34 pm
Replies: 1
by hanc0129 » Wed Feb 24, 2016 4:20 pm

1 Replies

7350 Views

Last post by graeme
Wed Feb 24, 2016 5:34 pm
Dynamic matrix calculation gave me all 0 frequencies, can't figure out why

Last post by graeme « Tue Feb 23, 2016 8:04 pm
Replies: 3
by hanc0129 » Tue Feb 23, 2016 3:33 pm

3 Replies

10463 Views

Last post by graeme
Tue Feb 23, 2016 8:04 pm
all 0.0 forces from nebbarrier.pl

Last post by rachelberk « Mon Feb 22, 2016 10:30 pm
Replies: 2
by rachelberk » Thu Feb 18, 2016 7:31 pm

2 Replies

10486 Views

Last post by rachelberk
Mon Feb 22, 2016 10:30 pm
NEB calculation, Drift importance

Last post by graeme « Mon Jan 25, 2016 5:14 pm
Replies: 6
by alexandrosvasi » Thu Jan 14, 2016 12:32 pm

6 Replies

21005 Views

Last post by graeme
Mon Jan 25, 2016 5:14 pm
split-dos site projection issue

Last post by graeme « Mon Dec 14, 2015 6:52 pm
Replies: 1
by cjh085 » Thu Dec 10, 2015 8:23 pm

1 Replies

10913 Views

Last post by graeme
Mon Dec 14, 2015 6:52 pm
How should I find the different saddle poin

Last post by dft_imr2 « Wed Dec 09, 2015 6:44 am

by dft_imr2 » Wed Dec 09, 2015 6:44 am

0 Replies

39689 Views

Last post by dft_imr2
Wed Dec 09, 2015 6:44 am
Convergence problem of SS-NEB

Last post by graeme « Mon Nov 30, 2015 4:53 pm
Replies: 5
by Donna » Fri Nov 27, 2015 3:05 am

5 Replies

15635 Views

Last post by graeme
Mon Nov 30, 2015 4:53 pm
Is my CI-NEB going to right direction

Last post by graeme « Tue Nov 24, 2015 4:39 pm
Replies: 1
by ashutama » Tue Nov 24, 2015 1:48 pm

1 Replies

109466 Views

Last post by graeme
Tue Nov 24, 2015 4:39 pm
using nebmovie.pl

Last post by emahery « Mon Nov 23, 2015 8:25 am
Replies: 8
by dfcox » Thu Aug 28, 2008 11:59 am

8 Replies

195999 Views

Last post by emahery
Mon Nov 23, 2015 8:25 am
Is Solid-state dimer method available?

Last post by dft_imr2 « Sat Oct 31, 2015 2:49 am
Replies: 10
by dft_imr2 » Sun Oct 11, 2015 12:39 pm

10 Replies

26087 Views

Last post by dft_imr2
Sat Oct 31, 2015 2:49 am
Please append version numbers to tarballs

Last post by graeme « Fri Oct 30, 2015 5:30 pm
Replies: 2
by ikir » Thu Oct 29, 2015 12:35 pm

2 Replies

9157 Views

Last post by graeme
Fri Oct 30, 2015 5:30 pm
Convergence problem

Last post by wvno2 « Wed Oct 28, 2015 1:54 pm
Replies: 5
by wvno2 » Fri Oct 02, 2015 11:36 pm

5 Replies

16051 Views

Last post by wvno2
Wed Oct 28, 2015 1:54 pm
Nudget Elastic Band Theory for oxygen vacancy problem

Last post by berna_akgenc « Mon Oct 12, 2015 1:30 am
Replies: 7
by berna_akgenc » Mon May 25, 2015 6:30 pm

7 Replies

174505 Views

Last post by berna_akgenc
Mon Oct 12, 2015 1:30 am
Question regarding VASP 5.4.1

Last post by graeme « Fri Oct 09, 2015 12:13 pm
Replies: 6
by mh11 » Fri Jul 31, 2015 1:23 pm

6 Replies

362301 Views

Last post by graeme
Fri Oct 09, 2015 12:13 pm
Is G-SSNEB available?

Last post by ashutama « Wed Oct 07, 2015 1:59 am
Replies: 12
by ddloc84 » Thu Apr 03, 2014 1:05 am

12 Replies

499644 Views

Last post by ashutama
Wed Oct 07, 2015 1:59 am
prefactor calculation

Last post by mr.precog « Thu Oct 01, 2015 7:24 am
Replies: 2
by mr.precog » Wed Sep 30, 2015 6:57 pm

2 Replies

10439 Views

Last post by mr.precog
Thu Oct 01, 2015 7:24 am
Can the NEB be run with deactivated IMAGES-tag

Last post by graeme « Mon Sep 28, 2015 9:49 pm
Replies: 5
by Yuli63 » Wed Oct 20, 2010 12:02 pm

5 Replies

139316 Views

Last post by graeme
Mon Sep 28, 2015 9:49 pm
Need help

Last post by graeme « Thu Sep 24, 2015 8:22 pm

by graeme » Thu Sep 24, 2015 8:22 pm

0 Replies

33380 Views

Last post by graeme
Thu Sep 24, 2015 8:22 pm
LDAvsGGA- CI-NEB

Last post by abelazeb66 « Tue Sep 22, 2015 9:16 am
Replies: 2
by abelazeb66 » Fri Sep 18, 2015 12:32 pm

2 Replies

9614 Views

Last post by abelazeb66
Tue Sep 22, 2015 9:16 am
CINEB system shift

Last post by xi007 « Fri Sep 18, 2015 1:34 pm
Replies: 4
by xi007 » Thu Sep 17, 2015 2:38 pm

4 Replies

15101 Views

Last post by xi007
Fri Sep 18, 2015 1:34 pm
LAUTOSCALE=.TRUE. problem in LBFGS?

Last post by chill « Tue Sep 15, 2015 3:52 pm
Replies: 1
by ehermes » Mon Sep 14, 2015 2:44 pm

1 Replies

104524 Views

Last post by chill
Tue Sep 15, 2015 3:52 pm
NEB Convergence for large systems

Last post by Salman_101 « Sun Sep 13, 2015 6:07 pm
Replies: 6
by Salman_101 » Mon Sep 07, 2015 7:02 pm

6 Replies

20730 Views

Last post by Salman_101
Sun Sep 13, 2015 6:07 pm
the force calculation is not convergence

Last post by graeme « Sat Sep 12, 2015 1:06 pm
Replies: 3
by lihui » Thu Mar 26, 2015 3:51 am

3 Replies

94589 Views

Last post by graeme
Sat Sep 12, 2015 1:06 pm
Issue reading IOPT in opt.F (also question about VTST website)

Last post by ehermes « Tue Sep 08, 2015 7:14 pm
Replies: 7
by ehermes » Fri Aug 14, 2015 7:48 pm

7 Replies

189616 Views

Last post by ehermes
Tue Sep 08, 2015 7:14 pm
nebmovie.pl

Last post by graeme « Mon Aug 24, 2015 11:48 pm
Replies: 4
by jzaffran » Tue Jul 07, 2015 9:44 pm

4 Replies

198795 Views

Last post by graeme
Mon Aug 24, 2015 11:48 pm
bbm.F compiling error using GFORTRAN

Last post by graeme « Thu Aug 20, 2015 4:40 pm
Replies: 1
by olemiss » Thu Aug 20, 2015 4:09 pm

1 Replies

142406 Views

Last post by graeme
Thu Aug 20, 2015 4:40 pm
How to compile vtstcode into vasp.5.3.5?

Last post by olemiss « Thu Aug 20, 2015 3:56 pm
Replies: 1
by hongyi » Wed Jul 01, 2015 11:42 pm

1 Replies

143875 Views

Last post by olemiss
Thu Aug 20, 2015 3:56 pm
empty image POSCAR files when using nebmake.pl

Last post by graeme « Tue Aug 11, 2015 1:45 pm
Replies: 1
by mdh » Tue Aug 11, 2015 9:59 am

1 Replies

33554 Views

Last post by graeme
Tue Aug 11, 2015 1:45 pm
dosplot.pl usage

Last post by graeme « Sat Aug 08, 2015 3:24 pm
Replies: 2
by tg459335 » Sat Aug 08, 2015 2:44 am

2 Replies

12936 Views

Last post by graeme
Sat Aug 08, 2015 3:24 pm
CO2 inversion instead of rotation

Last post by hub « Sun Aug 02, 2015 2:54 am
Replies: 2
by hub » Mon Jul 27, 2015 6:26 am

2 Replies

10214 Views

Last post by hub
Sun Aug 02, 2015 2:54 am
Divergence using VTS

Last post by graeme « Thu Jul 23, 2015 2:03 pm
Replies: 5
by alexander » Wed Jun 10, 2015 12:57 pm

5 Replies

15023 Views

Last post by graeme
Thu Jul 23, 2015 2:03 pm
distance constrains

Last post by hub « Fri Jul 17, 2015 2:56 am
Replies: 2
by hub » Wed Jul 15, 2015 5:13 am

2 Replies

9248 Views

Last post by hub
Fri Jul 17, 2015 2:56 am
pos2exafs.pl

Last post by chill « Fri Jul 10, 2015 4:30 am
Replies: 1
by dmorafz » Thu Jul 09, 2015 11:16 am

1 Replies

126576 Views

Last post by chill
Fri Jul 10, 2015 4:30 am
Insert 4 images then continue insert 4 images between 2、3

Last post by addseo2015 « Thu Jun 18, 2015 4:20 am
Replies: 2
by lihui » Sat Oct 04, 2014 2:00 pm

2 Replies

85125 Views

Last post by addseo2015
Thu Jun 18, 2015 4:20 am
[NEB] Energy barrier depends on number of images

Last post by graeme « Tue May 26, 2015 11:43 pm
Replies: 9
by Soon Ho Kwon » Tue Apr 21, 2015 4:37 am

9 Replies

217013 Views

Last post by graeme
Tue May 26, 2015 11:43 pm
Unable to perform dynamical matrix run for transition state

Last post by graeme « Tue May 26, 2015 9:48 pm
Replies: 1
by nz24 » Tue May 26, 2015 4:46 pm

1 Replies

8091 Views

Last post by graeme
Tue May 26, 2015 9:48 pm
What is wrong with my dynamic matrix calculation?

Last post by graeme « Mon May 18, 2015 12:57 pm
Replies: 1
by jianmin » Mon May 18, 2015 1:18 am

1 Replies

84337 Views

Last post by graeme
Mon May 18, 2015 12:57 pm
Error: "LAPACK: Routine ZPOTRF failed" "call to ZHEGV failed

Last post by Danpho « Fri May 08, 2015 9:47 pm

by Danpho » Fri May 08, 2015 9:47 pm

0 Replies

42314 Views

Last post by Danpho
Fri May 08, 2015 9:47 pm
A tool or method for plotting band structure

Last post by dynamic34 « Wed May 06, 2015 6:47 am

by dynamic34 » Wed May 06, 2015 6:47 am

0 Replies

26774 Views

Last post by dynamic34
Wed May 06, 2015 6:47 am
which VTST version to compiled with VASP

Last post by huyaoqiao « Wed Apr 22, 2015 1:34 am
Replies: 7
by hakuna » Tue Apr 07, 2015 10:38 pm

7 Replies

127854 Views

Last post by huyaoqiao
Wed Apr 22, 2015 1:34 am
question about dimer with VTST3.1

Last post by graeme « Tue Apr 21, 2015 9:18 pm
Replies: 1
by dwyuan2015 » Thu Apr 09, 2015 8:26 am

1 Replies

8145 Views

Last post by graeme
Tue Apr 21, 2015 9:18 pm
Regarding the different optimizers in CI-NEB

Last post by Kester « Thu Apr 16, 2015 5:01 am
Replies: 2
by Kester » Wed Apr 01, 2015 7:59 am

2 Replies

10863 Views

Last post by Kester
Thu Apr 16, 2015 5:01 am
NEB Help

Last post by graeme « Tue Mar 31, 2015 1:02 pm
Replies: 4
by Manzoor » Mon Mar 16, 2015 2:34 pm

4 Replies

13753 Views

Last post by graeme
Tue Mar 31, 2015 1:02 pm
NEB with vdW-optB88

Last post by atash « Mon Mar 30, 2015 9:21 am

by atash » Mon Mar 30, 2015 9:21 am

0 Replies

30163 Views

Last post by atash
Mon Mar 30, 2015 9:21 am
CINEB calculate with ISPIN=1 or 2?

Last post by graeme « Sat Mar 21, 2015 12:39 pm
Replies: 1
by lihui » Sat Mar 21, 2015 10:08 am

1 Replies

64523 Views

Last post by graeme
Sat Mar 21, 2015 12:39 pm

New Topic

1093 topics

Page 9 of 22
- Jump to page:
Previous
1
…
7
8
9
10
11
…
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