VTSTTools

Moderator: moderators

New Topic

1098 topics

Page 5 of 22
- Jump to page:
Previous
1
…
3
4
5
6
7
…
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

161919 Views

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

Topics

Replies

Views

Last post

How to reinstate suspended license instantly?

Last post by sophiaillebela « Mon Aug 10, 2020 10:31 pm

by sophiaillebela » Mon Aug 10, 2020 10:31 pm

0 Replies

135859 Views

Last post by sophiaillebela
Mon Aug 10, 2020 10:31 pm
Confusion about NEB calculation

Last post by graeme « Tue Aug 04, 2020 1:29 pm
Replies: 1
by nyShi » Tue Aug 04, 2020 1:12 pm

1 Replies

13203 Views

Last post by graeme
Tue Aug 04, 2020 1:29 pm
CI-NEB forces are fluctuating and calculations cannot converge

Last post by youmukk « Tue Aug 04, 2020 4:02 am
Replies: 4
by youmukk » Wed Jul 29, 2020 6:05 am

4 Replies

46688 Views

Last post by youmukk
Tue Aug 04, 2020 4:02 am
EDWAV error only when using VTST (VASP 5.4.1)

Last post by weiyidan « Fri Jul 31, 2020 7:11 am
Replies: 4
by arosen » Sun Jan 21, 2018 4:33 pm

4 Replies

280402 Views

Last post by weiyidan
Fri Jul 31, 2020 7:11 am
Problem in interpolation with nebmake.pl script

Last post by graeme « Mon Jul 20, 2020 12:27 pm
Replies: 15
by dwaipayan » Wed Nov 20, 2019 8:22 am
1

2
15 Replies

86462 Views

Last post by graeme
Mon Jul 20, 2020 12:27 pm
DynamicMatrix_CH4

Last post by microomran « Sun May 24, 2020 1:10 pm
Replies: 4
by microomran » Sat May 23, 2020 11:10 am

4 Replies

226889 Views

Last post by microomran
Sun May 24, 2020 1:10 pm
double negative imaginary frequency after dimer run

Last post by sxd375 « Sun Mar 29, 2020 5:25 pm
Replies: 2
by sxd375 » Tue Feb 04, 2020 4:24 am

2 Replies

26060 Views

Last post by sxd375
Sun Mar 29, 2020 5:25 pm
from converged neb to dimer: ts goes away....

Last post by graeme « Fri Jan 31, 2020 3:56 pm
Replies: 2
by kai » Tue Jan 28, 2020 6:37 am

2 Replies

130311 Views

Last post by graeme
Fri Jan 31, 2020 3:56 pm
H2O drifting away during NEB

Last post by Soon Ho Kwon « Fri Jan 24, 2020 4:15 am
Replies: 6
by Soon Ho Kwon » Wed Jan 15, 2020 2:35 am

6 Replies

164122 Views

Last post by Soon Ho Kwon
Fri Jan 24, 2020 4:15 am
Vacancy migration frequency

Last post by graeme « Mon Dec 09, 2019 2:15 pm
Replies: 5
by Chaure » Sun Dec 08, 2019 4:33 pm

5 Replies

254165 Views

Last post by graeme
Mon Dec 09, 2019 2:15 pm
VTST compilation

Last post by graeme « Sat Dec 07, 2019 5:18 am
Replies: 3
by Chaure » Fri Dec 06, 2019 9:03 pm

3 Replies

192652 Views

Last post by graeme
Sat Dec 07, 2019 5:18 am
NEB Settings for materials with complex potential energy surfaces.

Last post by graeme « Wed Nov 27, 2019 7:43 pm
Replies: 1
by philippedavid » Wed Nov 27, 2019 5:16 am

1 Replies

15804 Views

Last post by graeme
Wed Nov 27, 2019 7:43 pm
dosanalyze.pl: DOS9 error

Last post by toni_salom « Mon Nov 25, 2019 12:45 pm
Replies: 6
by toni_salom » Thu Nov 21, 2019 7:13 pm

6 Replies

30278 Views

Last post by toni_salom
Mon Nov 25, 2019 12:45 pm
vef.py and vef.pl

Last post by ibrahim « Fri Nov 15, 2019 12:56 am
Replies: 2
by ibrahim » Thu Nov 14, 2019 7:15 am

2 Replies

125656 Views

Last post by ibrahim
Fri Nov 15, 2019 12:56 am
Unable to understand nebbarrier.pl result

Last post by graeme « Tue Nov 12, 2019 4:02 pm
Replies: 1
by vivek22 » Tue Nov 12, 2019 3:31 pm

1 Replies

18842 Views

Last post by graeme
Tue Nov 12, 2019 4:02 pm
Energetically lower transition state leads to nonphysical KRA

Last post by graeme « Thu Oct 17, 2019 5:52 pm
Replies: 3
by tanmoy1989 » Mon Oct 14, 2019 10:20 pm

3 Replies

20140 Views

Last post by graeme
Thu Oct 17, 2019 5:52 pm
CI-NEB not converging

Last post by graeme « Tue Oct 15, 2019 10:40 pm
Replies: 4
by ypochareddy » Thu Sep 26, 2019 1:40 am

4 Replies

23217 Views

Last post by graeme
Tue Oct 15, 2019 10:40 pm
Variable $NumDOS in doslplot.pl

Last post by graeme « Tue Oct 15, 2019 2:50 pm
Replies: 3
by mbaeker » Mon Oct 14, 2019 10:28 am

3 Replies

20574 Views

Last post by graeme
Tue Oct 15, 2019 2:50 pm
Strange problem with nebef.pl/nebspline.pl

Last post by alex.pozdev « Wed Oct 02, 2019 4:50 pm
Replies: 6
by alex.pozdev » Tue Oct 01, 2019 3:32 pm

6 Replies

27912 Views

Last post by alex.pozdev
Wed Oct 02, 2019 4:50 pm
Can the VTST toolkit generate the Raman spectrum of a system?

Last post by naman_katyal « Mon Sep 02, 2019 3:41 am
Replies: 1
by jianmin » Mon Sep 02, 2019 12:46 am

1 Replies

138327 Views

Last post by naman_katyal
Mon Sep 02, 2019 3:41 am
Please append version numbers to tarballs

Last post by graeme « Fri Aug 30, 2019 9:01 pm
Replies: 2
by alidayvn » Fri Aug 30, 2019 4:13 am

2 Replies

20840 Views

Last post by graeme
Fri Aug 30, 2019 9:01 pm
Forces are not getting converged

Last post by graeme « Thu Aug 29, 2019 4:44 pm
Replies: 1
by priyanka » Thu Aug 29, 2019 3:35 pm

1 Replies

17632 Views

Last post by graeme
Thu Aug 29, 2019 4:44 pm
I have a questions when it comes to aKMC script.

Last post by graeme « Tue Aug 13, 2019 2:48 am
Replies: 1
by gkdlzm » Mon Aug 12, 2019 11:26 am

1 Replies

16872 Views

Last post by graeme
Tue Aug 13, 2019 2:48 am
CI-NEB: max force on atom vs TOTAL-FORCE

Last post by tranvt « Mon Aug 12, 2019 7:42 pm
Replies: 5
by tranvt » Thu Aug 08, 2019 1:29 pm

5 Replies

48329 Views

Last post by tranvt
Mon Aug 12, 2019 7:42 pm
Using NEB method with gas-phase species

Last post by graeme « Sun Aug 11, 2019 2:19 am

by graeme » Sun Aug 11, 2019 2:19 am

0 Replies

147121 Views

Last post by graeme
Sun Aug 11, 2019 2:19 am
special DOS

Last post by tranvt « Fri Aug 09, 2019 11:47 am
Replies: 1
by katiequinn » Fri Aug 09, 2019 3:39 am

1 Replies

17273 Views

Last post by tranvt
Fri Aug 09, 2019 11:47 am
Dimer calculation -consistent high torque

Last post by sxd375 « Thu Aug 08, 2019 4:29 pm
Replies: 7
by sxd375 » Sun Jul 28, 2019 2:17 pm

7 Replies

36162 Views

Last post by sxd375
Thu Aug 08, 2019 4:29 pm
cNEB Diverges in specific images

Last post by RonenKru « Fri Jul 26, 2019 12:17 pm
Replies: 2
by RonenKru » Sat Jul 13, 2019 1:07 pm

2 Replies

18223 Views

Last post by RonenKru
Fri Jul 26, 2019 12:17 pm
Forces are not minimized even after many steps during CINEB calculation

Last post by dhossain « Mon Jul 15, 2019 7:09 am
Replies: 2
by dhossain » Thu Jul 11, 2019 8:18 pm

2 Replies

17874 Views

Last post by dhossain
Mon Jul 15, 2019 7:09 am
Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Last post by graeme « Fri Jul 05, 2019 1:57 pm

by graeme » Fri Jul 05, 2019 1:57 pm

0 Replies

123061 Views

Last post by graeme
Fri Jul 05, 2019 1:57 pm
Cl-NEB calculation problem

Last post by graeme « Mon Jun 17, 2019 1:25 pm
Replies: 3
by wenqi » Mon Jun 17, 2019 6:33 am

3 Replies

22397 Views

Last post by graeme
Mon Jun 17, 2019 1:25 pm
copyright?

Last post by graeme « Sun Jun 02, 2019 2:43 pm
Replies: 1
by tg857181 » Sun Jun 02, 2019 1:51 pm

1 Replies

15586 Views

Last post by graeme
Sun Jun 02, 2019 2:43 pm
system very near to the ground state

Last post by mmg016 « Thu May 09, 2019 12:19 pm
Replies: 4
by mmg016 » Wed May 01, 2019 5:11 pm

4 Replies

34458 Views

Last post by mmg016
Thu May 09, 2019 12:19 pm
During a TS search, freeze the catalyst or not ?

Last post by jianmin « Tue Apr 30, 2019 7:09 am
Replies: 2
by jianmin » Sun Apr 28, 2019 2:30 am

2 Replies

143533 Views

Last post by jianmin
Tue Apr 30, 2019 7:09 am
how to avoid dimer search leading to TS with high barrier

Last post by graeme « Tue Apr 09, 2019 1:25 pm
Replies: 1
by licondam » Tue Apr 09, 2019 6:02 am

1 Replies

15105 Views

Last post by graeme
Tue Apr 09, 2019 1:25 pm
spin polarised calculation with HSE

Last post by tdh10 « Fri Apr 05, 2019 8:39 am

by tdh10 » Fri Apr 05, 2019 8:39 am

0 Replies

150432 Views

Last post by tdh10
Fri Apr 05, 2019 8:39 am
Error in Dynamical Matrix run

Last post by sinfire « Wed Apr 03, 2019 11:41 am
Replies: 1
by sinfire » Wed Apr 03, 2019 8:59 am

1 Replies

15814 Views

Last post by sinfire
Wed Apr 03, 2019 11:41 am
[DYNAMICAL MATRIX] Format of DISPLACECAR

Last post by graeme « Tue Apr 02, 2019 12:14 pm
Replies: 1
by sinfire » Tue Apr 02, 2019 4:39 am

1 Replies

15621 Views

Last post by graeme
Tue Apr 02, 2019 12:14 pm
negative d-band center

Last post by graeme « Sun Mar 17, 2019 4:10 pm
Replies: 1
by mmg016 » Sun Mar 17, 2019 7:05 am

1 Replies

22963 Views

Last post by graeme
Sun Mar 17, 2019 4:10 pm
Dimer method vs NEB

Last post by graeme « Wed Mar 06, 2019 3:33 pm
Replies: 1
by lexa » Wed Mar 06, 2019 8:54 am

1 Replies

61431 Views

Last post by graeme
Wed Mar 06, 2019 3:33 pm
NEB calculation seems to be tremendously slow

Last post by graeme « Thu Feb 21, 2019 1:21 pm
Replies: 1
by Rainbow » Thu Feb 21, 2019 1:05 pm

1 Replies

16540 Views

Last post by graeme
Thu Feb 21, 2019 1:21 pm
Increasing K Points of Saddle Image from CINEB with Dimer Method

Last post by graeme « Thu Dec 20, 2018 9:17 pm
Replies: 1
by cgroome » Wed Dec 19, 2018 4:45 am

1 Replies

20708 Views

Last post by graeme
Thu Dec 20, 2018 9:17 pm
bond-boost method

Last post by LukeGu11 « Thu Dec 20, 2018 5:06 am
Replies: 2
by LukeGu11 » Thu Dec 20, 2018 2:45 am

2 Replies

21287 Views

Last post by LukeGu11
Thu Dec 20, 2018 5:06 am
SSNEB failed

Last post by ColinDCG « Sat Dec 15, 2018 3:17 am
Replies: 2
by ColinDCG » Thu Dec 13, 2018 1:06 am

2 Replies

26857 Views

Last post by ColinDCG
Sat Dec 15, 2018 3:17 am
Should ICHAIN must set to use VTSTTOOLS?

Last post by ColinDCG « Thu Dec 06, 2018 3:16 am
Replies: 2
by ColinDCG » Thu Nov 29, 2018 9:08 am

2 Replies

31114 Views

Last post by ColinDCG
Thu Dec 06, 2018 3:16 am
Vinyard formula in Arrhenius Eq. dymprefactor.pl

Last post by graeme « Mon Dec 03, 2018 5:58 pm
Replies: 3
by microomran » Mon Dec 03, 2018 1:46 pm

3 Replies

200134 Views

Last post by graeme
Mon Dec 03, 2018 5:58 pm
Hydrogen association dynamic matrix

Last post by microomran « Mon Dec 03, 2018 1:17 pm
Replies: 7
by microomran » Fri Nov 23, 2018 8:54 pm

7 Replies

327887 Views

Last post by microomran
Mon Dec 03, 2018 1:17 pm
Convergence Problem

Last post by weiyidan « Mon Dec 03, 2018 9:11 am
Replies: 3
by weiyidan » Fri Nov 30, 2018 1:33 pm

3 Replies

236072 Views

Last post by weiyidan
Mon Dec 03, 2018 9:11 am
no TS found when the cNEB is over

Last post by graeme « Fri Nov 30, 2018 4:05 am
Replies: 7
by hakuna » Wed Nov 21, 2018 8:01 am

7 Replies

181624 Views

Last post by graeme
Fri Nov 30, 2018 4:05 am
force is always zero when running nebef.pl

Last post by graeme « Thu Nov 22, 2018 4:05 am
Replies: 1
by hariharan » Wed Nov 21, 2018 11:22 pm

1 Replies

18924 Views

Last post by graeme
Thu Nov 22, 2018 4:05 am

New Topic

1098 topics

Page 5 of 22
- Jump to page:
Previous
1
…
3
4
5
6
7
…
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