VTSTTools

Moderator: moderators

New Topic

1098 topics

Page 4 of 22
- Jump to page:
Previous
1
2
3
4
5
6
…
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

162166 Views

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

Topics

Replies

Views

Last post

Two imaginary frequencies in the TS obtained from dimer

Last post by graeme « Tue Sep 07, 2021 3:14 pm
Replies: 13
by spbatchu » Sat Aug 14, 2021 8:54 pm

13 Replies

36578 Views

Last post by graeme
Tue Sep 07, 2021 3:14 pm
How to converge CI-NEB calculations faster?

Last post by nrathnayake « Mon Sep 06, 2021 11:54 pm
Replies: 4
by nrathnayake » Mon Aug 30, 2021 12:45 am

4 Replies

14890 Views

Last post by nrathnayake
Mon Sep 06, 2021 11:54 pm
NEB forces units in OUTCAR

Last post by emguilla « Wed Sep 01, 2021 10:23 am
Replies: 10
by emguilla » Mon Aug 30, 2021 10:58 am

10 Replies

74546 Views

Last post by emguilla
Wed Sep 01, 2021 10:23 am
NEB calculation with gpu

Last post by graeme « Tue Aug 31, 2021 2:14 pm
Replies: 3
by Mukesh » Mon Aug 30, 2021 12:20 pm

3 Replies

51665 Views

Last post by graeme
Tue Aug 31, 2021 2:14 pm
Question around CI-NEBs and the saddle point

Last post by graeme « Mon Aug 23, 2021 7:37 pm
Replies: 1
by BuddyMacaulay » Mon Aug 23, 2021 7:13 pm

1 Replies

10225 Views

Last post by graeme
Mon Aug 23, 2021 7:37 pm
Usage of CI-NEB with IOPT=3

Last post by spbatchu « Fri Aug 20, 2021 3:36 am
Replies: 2
by spbatchu » Tue Aug 17, 2021 10:58 pm

2 Replies

13031 Views

Last post by spbatchu
Fri Aug 20, 2021 3:36 am
Convergence and rotational steps after CENTCAR is written

Last post by graeme « Wed Aug 11, 2021 10:44 pm
Replies: 7
by sebagg » Mon Aug 09, 2021 10:33 pm

7 Replies

20502 Views

Last post by graeme
Wed Aug 11, 2021 10:44 pm
ionic minimization with force based optimizers

Last post by tg459335 « Tue Jul 27, 2021 4:16 pm
Replies: 2
by tg459335 » Tue Jul 27, 2021 12:26 pm

2 Replies

33401 Views

Last post by tg459335
Tue Jul 27, 2021 4:16 pm
Identifying vib modes that contribute to entropy

Last post by kra268 « Fri Jul 16, 2021 5:14 pm
Replies: 3
by kra268 » Mon Jul 12, 2021 8:43 pm

3 Replies

132930 Views

Last post by kra268
Fri Jul 16, 2021 5:14 pm
Not being able to compile vtst tools with vaspcode

Last post by KalpajyotiDihingia « Fri Jul 16, 2021 5:42 am
Replies: 6
by KalpajyotiDihingia » Mon May 24, 2021 10:36 am

6 Replies

23052 Views

Last post by KalpajyotiDihingia
Fri Jul 16, 2021 5:42 am
How to find material's bonding strength by Bader charge analysis?

Last post by graeme « Thu Jul 15, 2021 8:21 pm
Replies: 1
by Bryan5 » Thu Jul 15, 2021 5:50 pm

1 Replies

18069 Views

Last post by graeme
Thu Jul 15, 2021 8:21 pm
The influence of images used for CINEB

Last post by YZW825651869 « Thu Jul 15, 2021 5:25 am
Replies: 2
by YZW825651869 » Mon Jul 12, 2021 3:58 am

2 Replies

15547 Views

Last post by YZW825651869
Thu Jul 15, 2021 5:25 am
nebmake.pl problem

Last post by graeme « Sun Jul 04, 2021 6:51 pm
Replies: 1
by aminkoochaki1234 » Sun Jul 04, 2021 12:23 pm

1 Replies

12665 Views

Last post by graeme
Sun Jul 04, 2021 6:51 pm
nebmake.pl bug?

Last post by Xingru Tan « Fri Jul 02, 2021 3:03 am
Replies: 5
by kai » Thu Dec 03, 2020 8:37 pm

5 Replies

216009 Views

Last post by Xingru Tan
Fri Jul 02, 2021 3:03 am
error message:(In vasp.pm::read_poscar, cannot open 'filename'

Last post by Xingru Tan « Fri Jul 02, 2021 3:01 am
Replies: 2
by Xingru Tan » Thu Jul 01, 2021 7:11 am

2 Replies

115162 Views

Last post by Xingru Tan
Fri Jul 02, 2021 3:01 am
multiple definition error

Last post by graeme « Wed Jun 23, 2021 12:50 am
Replies: 5
by vaspla » Tue Jun 22, 2021 3:52 pm

5 Replies

19604 Views

Last post by graeme
Wed Jun 23, 2021 12:50 am
CINEB Diverges in specific images

Last post by yudeng « Mon Jun 21, 2021 1:11 am
Replies: 5
by yudeng » Sat Jun 19, 2021 3:42 pm

5 Replies

23317 Views

Last post by yudeng
Mon Jun 21, 2021 1:11 am
Nudged Elastic Band Calc.

Last post by graeme « Sat Jun 19, 2021 7:50 pm
Replies: 1
by paoletta » Fri Jun 18, 2021 1:38 pm

1 Replies

12843 Views

Last post by graeme
Sat Jun 19, 2021 7:50 pm
Benchmark test cases for DFT program or VASP?

Last post by graeme « Sat Jun 19, 2021 7:43 pm
Replies: 1
by Alford » Sat Jun 19, 2021 2:19 pm

1 Replies

16453 Views

Last post by graeme
Sat Jun 19, 2021 7:43 pm
What to run after diminit

Last post by amishkin « Mon Jun 07, 2021 6:25 pm
Replies: 4
by amishkin » Sun Jun 06, 2021 3:21 am

4 Replies

20430 Views

Last post by amishkin
Mon Jun 07, 2021 6:25 pm
Single Image Dimer

Last post by amishkin « Sun Jun 06, 2021 2:55 am
Replies: 2
by amishkin » Fri Jun 04, 2021 2:58 pm

2 Replies

15880 Views

Last post by amishkin
Sun Jun 06, 2021 2:55 am
CINEB-problem-deviated from the expected path

Last post by itachww « Thu Jun 03, 2021 6:46 pm
Replies: 8
by itachww » Tue Jun 01, 2021 12:13 pm

8 Replies

26746 Views

Last post by itachww
Thu Jun 03, 2021 6:46 pm
vtst 4.x

Last post by graeme « Wed May 19, 2021 9:19 pm

by graeme » Wed May 19, 2021 9:19 pm

0 Replies

129762 Views

Last post by graeme
Wed May 19, 2021 9:19 pm
Does vtst supports vasp6.2.0?

Last post by psn417 « Tue May 18, 2021 12:33 pm
Replies: 2
by psn417 » Mon May 17, 2021 7:14 am

2 Replies

14532 Views

Last post by psn417
Tue May 18, 2021 12:33 pm
Spin crossover with NEB

Last post by arosen « Sun May 16, 2021 8:31 pm

by arosen » Sun May 16, 2021 8:31 pm

0 Replies

217352 Views

Last post by arosen
Sun May 16, 2021 8:31 pm
many imaginary freq for initial minimum

Last post by graeme « Thu May 06, 2021 6:49 pm
Replies: 3
by kra268 » Tue Apr 27, 2021 8:34 pm

3 Replies

138998 Views

Last post by graeme
Thu May 06, 2021 6:49 pm
about dipole correction of slab model

Last post by kra268 « Tue May 04, 2021 4:14 pm
Replies: 3
by lgxyz » Tue Nov 23, 2010 5:48 am

3 Replies

153855 Views

Last post by kra268
Tue May 04, 2021 4:14 pm
Phonon dispersion with VASP

Last post by skm « Tue May 04, 2021 6:00 am

by skm » Tue May 04, 2021 6:00 am

0 Replies

210509 Views

Last post by skm
Tue May 04, 2021 6:00 am
Problem in interpolation using nebmake.pl

Last post by graeme « Wed Mar 03, 2021 7:16 pm
Replies: 3
by mbhatt541 » Mon May 21, 2018 2:03 am

3 Replies

30493 Views

Last post by graeme
Wed Mar 03, 2021 7:16 pm
nebconverge.pl script not working

Last post by ranga.teja « Wed Mar 03, 2021 4:25 pm

by ranga.teja » Wed Mar 03, 2021 4:25 pm

0 Replies

129441 Views

Last post by ranga.teja
Wed Mar 03, 2021 4:25 pm
VASP 6.2 support

Last post by graeme « Fri Feb 05, 2021 4:19 pm
Replies: 6
by suurimonster » Tue Feb 02, 2021 6:08 am

6 Replies

23103 Views

Last post by graeme
Fri Feb 05, 2021 4:19 pm
Is that possible to set up SPRING array for a NEB?

Last post by vaspla « Thu Feb 04, 2021 1:39 am
Replies: 2
by vaspla » Wed Feb 03, 2021 6:51 pm

2 Replies

17410 Views

Last post by vaspla
Thu Feb 04, 2021 1:39 am
Problems with VASP (Computational Materials)

Last post by graeme « Thu Jan 28, 2021 9:23 pm

by graeme » Thu Jan 28, 2021 9:23 pm

0 Replies

138404 Views

Last post by graeme
Thu Jan 28, 2021 9:23 pm
What is considered a low frequency mode?

Last post by kwang098 « Wed Jan 13, 2021 12:15 am
Replies: 2
by kwang098 » Tue Jan 12, 2021 8:25 pm

2 Replies

20828 Views

Last post by kwang098
Wed Jan 13, 2021 12:15 am
Transition State Search for Spin polarization Calculations

Last post by zongtang « Sat Jan 02, 2021 6:55 pm
Replies: 5
by zongtang » Wed Nov 04, 2020 7:26 pm

5 Replies

178830 Views

Last post by zongtang
Sat Jan 02, 2021 6:55 pm
vacancy migration NEB

Last post by graeme « Fri Dec 04, 2020 8:37 pm
Replies: 1
by vasp0405 » Fri Dec 04, 2020 11:10 am

1 Replies

13881 Views

Last post by graeme
Fri Dec 04, 2020 8:37 pm
Illegal division by 0 with dymmatrix_v5.4.pl

Last post by kra268 « Fri Dec 04, 2020 5:07 pm
Replies: 3
by kra268 » Thu Dec 03, 2020 6:19 pm

3 Replies

151275 Views

Last post by kra268
Fri Dec 04, 2020 5:07 pm
SSNEB with only Z relaxtion?

Last post by graeme « Mon Nov 30, 2020 2:53 am
Replies: 3
by zhifeng » Fri Nov 27, 2020 1:53 pm

3 Replies

18650 Views

Last post by graeme
Mon Nov 30, 2020 2:53 am
All zero forces in the neb.dat file

Last post by graeme « Wed Nov 25, 2020 6:24 pm
Replies: 5
by vasp0405 » Fri Nov 20, 2020 5:16 pm

5 Replies

22575 Views

Last post by graeme
Wed Nov 25, 2020 6:24 pm
SSNEB for 2D material

Last post by leiwy « Tue Nov 10, 2020 4:07 am
Replies: 5
by leiwy » Mon Nov 09, 2020 4:37 am

5 Replies

20734 Views

Last post by leiwy
Tue Nov 10, 2020 4:07 am
Two imaginary vib modes for TS

Last post by kra268 « Tue Nov 03, 2020 8:52 pm
Replies: 3
by kra268 » Fri Oct 30, 2020 4:10 pm

3 Replies

142906 Views

Last post by kra268
Tue Nov 03, 2020 8:52 pm
VASP 6.1.0 support

Last post by mh11 « Thu Oct 22, 2020 7:57 pm
Replies: 6
by shk11 » Fri May 22, 2020 8:09 am

6 Replies

278643 Views

Last post by mh11
Thu Oct 22, 2020 7:57 pm
How to view movie file generated by nebmovie.pl?

Last post by wc5879 « Thu Oct 22, 2020 4:13 pm
Replies: 4
by zhjj90 » Tue Oct 20, 2020 4:09 am

4 Replies

297604 Views

Last post by wc5879
Thu Oct 22, 2020 4:13 pm
how to check intrinsic reaction coordinate of optimized dimer method TS

Last post by graeme « Thu Sep 10, 2020 5:01 pm
Replies: 1
by kwang098 » Thu Sep 10, 2020 6:58 am

1 Replies

17603 Views

Last post by graeme
Thu Sep 10, 2020 5:01 pm
Dosanalyze.pl script output question

Last post by eduard « Thu Sep 10, 2020 1:00 pm
Replies: 2
by eduard » Wed Sep 09, 2020 10:49 pm

2 Replies

109555 Views

Last post by eduard
Thu Sep 10, 2020 1:00 pm
d-band center from doslanalyze.pl

Last post by ibrahim « Thu Sep 10, 2020 2:50 am
Replies: 4
by ibrahim » Mon Aug 31, 2020 3:48 pm

4 Replies

157126 Views

Last post by ibrahim
Thu Sep 10, 2020 2:50 am
nebefs.pl Forces

Last post by Brendan « Sun Aug 30, 2020 3:06 pm
Replies: 6
by Brendan » Fri Aug 28, 2020 10:08 am

6 Replies

22563 Views

Last post by Brendan
Sun Aug 30, 2020 3:06 pm
What is nebmovie.pl about?

Last post by graeme « Sat Aug 29, 2020 2:39 am
Replies: 3
by Brendan » Thu Aug 27, 2020 8:00 pm

3 Replies

17893 Views

Last post by graeme
Sat Aug 29, 2020 2:39 am
vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

Last post by ravindra « Thu Aug 20, 2020 1:48 am
Replies: 3
by ravindra » Thu Aug 20, 2020 12:03 am

3 Replies

20392 Views

Last post by ravindra
Thu Aug 20, 2020 1:48 am
Illegal division error while using dymmatrix.pl

Last post by celintesvara « Tue Aug 11, 2020 5:27 am
Replies: 2
by celintesvara » Sun Aug 09, 2020 12:57 pm

2 Replies

16822 Views

Last post by celintesvara
Tue Aug 11, 2020 5:27 am

New Topic

1098 topics

Page 4 of 22
- Jump to page:
Previous
1
2
3
4
5
6
…
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