VTSTTools

Moderator: moderators

New Topic

1091 topics

Page 18 of 22
- Jump to page:
Previous
1
…
16
17
18
19
20
…
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

142196 Views

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

Topics

Replies

Views

Last post

Definition of reaction coordinate

Last post by dano « Thu Dec 03, 2009 4:21 pm
Replies: 1
by wdvtst » Thu Dec 03, 2009 10:23 am

1 Replies

46791 Views

Last post by dano
Thu Dec 03, 2009 4:21 pm
nebmake.pl making POSCAR problem

Last post by dano « Thu Dec 03, 2009 5:12 am
Replies: 1
by neb_user » Wed Dec 02, 2009 9:55 pm

1 Replies

47574 Views

Last post by dano
Thu Dec 03, 2009 5:12 am
VASP 5.2 support

Last post by graeme « Mon Nov 30, 2009 9:53 pm
Replies: 1
by Kevin_Leung » Mon Nov 30, 2009 9:49 pm

1 Replies

6626 Views

Last post by graeme
Mon Nov 30, 2009 9:53 pm
High saddle point Energy caused slow NEB convergence？

Last post by graeme « Sun Nov 29, 2009 3:07 am
Replies: 5
by ross » Wed Nov 18, 2009 12:09 pm

5 Replies

227269 Views

Last post by graeme
Sun Nov 29, 2009 3:07 am
Help with nebmake.pl

Last post by mkvasp « Tue Nov 24, 2009 7:26 pm
Replies: 4
by mkvasp » Fri Nov 20, 2009 8:21 pm

4 Replies

10594 Views

Last post by mkvasp
Tue Nov 24, 2009 7:26 pm
does Drotmax set afectting in dimer

Last post by graeme « Fri Nov 20, 2009 3:38 am
Replies: 1
by huijiany » Fri Nov 13, 2009 6:33 am

1 Replies

76862 Views

Last post by graeme
Fri Nov 20, 2009 3:38 am
using chgsum.pl

Last post by raji « Tue Nov 03, 2009 5:31 am
Replies: 2
by raji » Mon Nov 02, 2009 7:05 am

2 Replies

8075 Views

Last post by raji
Tue Nov 03, 2009 5:31 am
Checking if Cl-NEB is installed

Last post by graeme « Tue Oct 27, 2009 5:57 pm
Replies: 1
by hansgen » Tue Oct 27, 2009 4:48 pm

1 Replies

7633 Views

Last post by graeme
Tue Oct 27, 2009 5:57 pm
EAM force

Last post by graeme « Thu Oct 15, 2009 4:22 am
Replies: 1
by zenmasterfu » Wed Oct 14, 2009 1:03 pm

1 Replies

5927 Views

Last post by graeme
Thu Oct 15, 2009 4:22 am
problem with aKMC run

Last post by ice_rain « Wed Oct 07, 2009 12:50 pm
Replies: 4
by aakbarz » Thu Mar 27, 2008 9:15 pm

4 Replies

196043 Views

Last post by ice_rain
Wed Oct 07, 2009 12:50 pm
Using the Jacobian instead of the Hessian for optimization

Last post by graeme « Sat Oct 03, 2009 3:08 am
Replies: 1
by cpp6f » Fri Oct 02, 2009 9:41 pm

1 Replies

44529 Views

Last post by graeme
Sat Oct 03, 2009 3:08 am
how to find more stable states around a (loacal) minima

Last post by ross « Tue Sep 29, 2009 12:11 pm
Replies: 2
by ross » Mon Sep 07, 2009 9:18 am

2 Replies

155633 Views

Last post by ross
Tue Sep 29, 2009 12:11 pm
Will the NEB code be successfully builded into VASP5.2?

Last post by graeme « Sat Sep 26, 2009 7:45 pm
Replies: 5
by ross » Fri Sep 25, 2009 3:09 am

5 Replies

253276 Views

Last post by graeme
Sat Sep 26, 2009 7:45 pm
LGLOBAL with other optimizers

Last post by dano « Fri Sep 25, 2009 11:56 pm
Replies: 1
by gump_813 » Thu Sep 24, 2009 9:07 pm

1 Replies

136261 Views

Last post by dano
Fri Sep 25, 2009 11:56 pm
two minima without transition state?

Last post by dano « Wed Sep 23, 2009 5:11 pm
Replies: 3
by gump_813 » Fri Sep 18, 2009 5:28 pm

3 Replies

197525 Views

Last post by dano
Wed Sep 23, 2009 5:11 pm
NEB images

Last post by dano « Wed Sep 23, 2009 5:01 pm
Replies: 1
by gump_813 » Wed Sep 23, 2009 4:54 pm

1 Replies

141973 Views

Last post by dano
Wed Sep 23, 2009 5:01 pm
force gradually increase in NEB run

Last post by gump_813 « Fri Sep 18, 2009 11:12 pm

by gump_813 » Fri Sep 18, 2009 11:12 pm

0 Replies

119907 Views

Last post by gump_813
Fri Sep 18, 2009 11:12 pm
metastable state vs. convergence speed

Last post by gump_813 « Fri Sep 18, 2009 2:49 pm
Replies: 2
by gump_813 » Fri Sep 18, 2009 2:35 pm

2 Replies

117193 Views

Last post by gump_813
Fri Sep 18, 2009 2:49 pm
NEB converge problem

Last post by gump_813 « Wed Sep 16, 2009 8:48 pm
Replies: 2
by gump_813 » Wed Sep 16, 2009 8:35 pm

2 Replies

118886 Views

Last post by gump_813
Wed Sep 16, 2009 8:48 pm
Transition state with electric field

Last post by ftb « Thu Sep 10, 2009 3:23 pm

by ftb » Thu Sep 10, 2009 3:23 pm

0 Replies

15307 Views

Last post by ftb
Thu Sep 10, 2009 3:23 pm
Use of ALGO=FAST, LREAL=A, NSIM=4 in Dimer/NEB

Last post by DanB « Sun Sep 06, 2009 11:32 pm
Replies: 4
by DanB » Mon Aug 17, 2009 6:27 am

4 Replies

13145 Views

Last post by DanB
Sun Sep 06, 2009 11:32 pm
Charge Density Difference plotting

Last post by gpkmohan « Thu Sep 03, 2009 9:53 am

by gpkmohan » Thu Sep 03, 2009 9:53 am

0 Replies

21588 Views

Last post by gpkmohan
Thu Sep 03, 2009 9:53 am
problem with aKMC

Last post by mahdishirazi « Tue Sep 01, 2009 12:28 pm
Replies: 2
by mahdishirazi » Mon Aug 31, 2009 6:18 pm

2 Replies

108309 Views

Last post by mahdishirazi
Tue Sep 01, 2009 12:28 pm
HOW to watch the movie generated by nebmovie.pl?

Last post by ross « Sat Aug 22, 2009 1:17 am
Replies: 4
by ross » Wed Jul 29, 2009 7:10 am

4 Replies

214047 Views

Last post by ross
Sat Aug 22, 2009 1:17 am
Help with the scripts

Last post by graeme « Tue Aug 18, 2009 4:58 pm
Replies: 1
by mkvasp » Tue Aug 18, 2009 4:12 pm

1 Replies

6572 Views

Last post by graeme
Tue Aug 18, 2009 4:58 pm
About dimer output (angle issue)

Last post by graeme « Sat Aug 01, 2009 7:28 pm
Replies: 1
by kyoung » Fri Jul 31, 2009 8:55 pm

1 Replies

6128 Views

Last post by graeme
Sat Aug 01, 2009 7:28 pm
CI-NEB calculation vs. NEB calculation

Last post by jmcewen « Thu Jul 30, 2009 3:19 pm
Replies: 2
by jmcewen » Thu Jul 30, 2009 1:47 pm

2 Replies

8672 Views

Last post by jmcewen
Thu Jul 30, 2009 3:19 pm
Problem runing Dimer

Last post by graeme « Tue Jul 28, 2009 2:23 pm

by graeme » Tue Jul 28, 2009 2:23 pm

0 Replies

14502 Views

Last post by graeme
Tue Jul 28, 2009 2:23 pm
Problems on the images using NEB

Last post by graeme « Thu Jul 23, 2009 3:58 pm
Replies: 3
by jameslipd » Tue Jul 14, 2009 3:41 am

3 Replies

15920 Views

Last post by graeme
Thu Jul 23, 2009 3:58 pm
Problem with dynamical matrix

Last post by graeme « Thu Jul 23, 2009 3:52 pm

by graeme » Thu Jul 23, 2009 3:52 pm

0 Replies

14530 Views

Last post by graeme
Thu Jul 23, 2009 3:52 pm
neb calculation

Last post by graeme « Thu Jul 23, 2009 3:50 pm
Replies: 1
by ftb » Fri Jul 10, 2009 10:42 am

1 Replies

7043 Views

Last post by graeme
Thu Jul 23, 2009 3:50 pm
about LDOS & PDOS plot

Last post by jbray2 « Thu Jul 09, 2009 4:34 pm
Replies: 3
by byhill » Tue Feb 17, 2009 3:25 pm

3 Replies

18399 Views

Last post by jbray2
Thu Jul 09, 2009 4:34 pm
run error when use NEB calculating transition state

Last post by yongtuo « Tue Jun 30, 2009 7:43 am
Replies: 2
by yongtuo » Sun Jun 28, 2009 3:08 am

2 Replies

10727 Views

Last post by yongtuo
Tue Jun 30, 2009 7:43 am
hope for changes of NEB for public use

Last post by graeme « Mon Jun 29, 2009 3:21 pm
Replies: 5
by ross » Thu May 28, 2009 5:26 am

5 Replies

274690 Views

Last post by graeme
Mon Jun 29, 2009 3:21 pm
charge diff between charged and neutral state?

Last post by graeme « Tue Jun 23, 2009 2:35 pm
Replies: 1
by edurgun » Tue Jun 23, 2009 12:47 pm

1 Replies

6908 Views

Last post by graeme
Tue Jun 23, 2009 2:35 pm
Simple question on DYNMAT

Last post by graeme « Fri Jun 19, 2009 2:09 am
Replies: 6
by cwandtj » Sat Apr 25, 2009 6:18 pm

6 Replies

231062 Views

Last post by graeme
Fri Jun 19, 2009 2:09 am
NEB calc stalls on ionic relaxation steps

Last post by chucker « Tue Jun 09, 2009 3:55 pm
Replies: 2
by chucker » Tue Jun 09, 2009 2:30 pm

2 Replies

8771 Views

Last post by chucker
Tue Jun 09, 2009 3:55 pm
about lanczos again

Last post by hakuna « Thu May 28, 2009 1:00 pm

by hakuna » Thu May 28, 2009 1:00 pm

0 Replies

42812 Views

Last post by hakuna
Thu May 28, 2009 1:00 pm
coop scripts

Last post by hakuna « Thu May 28, 2009 12:56 pm

by hakuna » Thu May 28, 2009 12:56 pm

0 Replies

43273 Views

Last post by hakuna
Thu May 28, 2009 12:56 pm
a problem with using akmc.pl

Last post by graeme « Wed May 27, 2009 2:58 pm

by graeme » Wed May 27, 2009 2:58 pm

0 Replies

14963 Views

Last post by graeme
Wed May 27, 2009 2:58 pm
Can AKMC used to particles diffused on the liquid surface?

Last post by graeme « Thu May 21, 2009 4:14 pm

by graeme » Thu May 21, 2009 4:14 pm

0 Replies

14822 Views

Last post by graeme
Thu May 21, 2009 4:14 pm
extra line in POSCAR by nebmake.pl

Last post by andri « Wed May 13, 2009 10:07 pm
Replies: 5
by zhangq2 » Tue May 12, 2009 3:04 pm

5 Replies

144256 Views

Last post by andri
Wed May 13, 2009 10:07 pm
Using con2xyz.pl

Last post by biliu « Tue May 05, 2009 9:48 pm
Replies: 2
by biliu » Tue May 05, 2009 3:45 pm

2 Replies

94514 Views

Last post by biliu
Tue May 05, 2009 9:48 pm
problem compiling using new VTSTcode

Last post by thshwy « Tue May 05, 2009 3:50 am
Replies: 4
by thshwy » Tue May 05, 2009 3:11 am

4 Replies

78930 Views

Last post by thshwy
Tue May 05, 2009 3:50 am
why min-mode following method works?

Last post by gump_813 « Sun May 03, 2009 1:53 am
Replies: 6
by gump_813 » Sat May 02, 2009 5:27 am

6 Replies

207862 Views

Last post by gump_813
Sun May 03, 2009 1:53 am
about the neb2dim.pl script

Last post by hlzya « Thu Apr 23, 2009 3:23 am
Replies: 5
by hlzya » Thu Apr 09, 2009 3:25 pm

5 Replies

261235 Views

Last post by hlzya
Thu Apr 23, 2009 3:23 am
unexpected 'NaN' in the CONTCAR during NEB calculation

Last post by ross « Mon Apr 13, 2009 5:49 am
Replies: 2
by ross » Mon Apr 13, 2009 3:24 am

2 Replies

117842 Views

Last post by ross
Mon Apr 13, 2009 5:49 am
energy of the TS calculated with NEB is lower!

Last post by ross « Mon Apr 06, 2009 3:23 am
Replies: 4
by ross » Mon Apr 06, 2009 2:41 am

4 Replies

164407 Views

Last post by ross
Mon Apr 06, 2009 3:23 am
some problem with NEB

Last post by ice_rain « Sat Apr 04, 2009 6:49 am
Replies: 2
by ice_rain » Fri Apr 03, 2009 1:45 am

2 Replies

130993 Views

Last post by ice_rain
Sat Apr 04, 2009 6:49 am
A question of using NEB

Last post by biliu « Mon Mar 30, 2009 4:23 pm
Replies: 4
by biliu » Sun Mar 29, 2009 2:21 pm

4 Replies

113379 Views

Last post by biliu
Mon Mar 30, 2009 4:23 pm

New Topic

1091 topics

Page 18 of 22
- Jump to page:
Previous
1
…
16
17
18
19
20
…
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