VTSTTools

Moderator: moderators

New Topic

1093 topics

Page 21 of 22
- Jump to page:
Previous
1
…
18
19
20
21
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

149313 Views

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

Topics

Replies

Views

Last post

Best way to run dimer in Vasp?

Last post by buber « Mon May 07, 2007 4:44 pm
Replies: 9
by buber » Wed May 02, 2007 6:14 pm

9 Replies

269018 Views

Last post by buber
Mon May 07, 2007 4:44 pm
NEB analysis, convergence?

Last post by andri « Thu Apr 26, 2007 8:22 pm
Replies: 6
by aakbarz » Mon Apr 23, 2007 6:58 pm

6 Replies

223249 Views

Last post by andri
Thu Apr 26, 2007 8:22 pm
differences in ionic calculation

Last post by graeme « Tue Apr 17, 2007 3:29 pm
Replies: 1
by boy7478 » Tue Apr 17, 2007 9:42 am

1 Replies

46564 Views

Last post by graeme
Tue Apr 17, 2007 3:29 pm
compile vasp with new neb code

Last post by boy7478 « Mon Apr 16, 2007 11:03 am
Replies: 5
by boy7478 » Wed Apr 11, 2007 1:22 pm

5 Replies

97614 Views

Last post by boy7478
Mon Apr 16, 2007 11:03 am
How to get the reaction rate?

Last post by graeme « Wed Apr 11, 2007 1:48 am
Replies: 5
by hlzya » Wed Mar 21, 2007 4:12 am

5 Replies

168511 Views

Last post by graeme
Wed Apr 11, 2007 1:48 am
script vef.pl can't show the force and energy of vasp 4.6.31

Last post by hlzya « Tue Apr 10, 2007 8:34 am
Replies: 4
by hlzya » Tue Apr 10, 2007 5:23 am

4 Replies

171382 Views

Last post by hlzya
Tue Apr 10, 2007 8:34 am
Post-analysis of a NEB calculation

Last post by graeme « Sun Apr 08, 2007 6:03 am
Replies: 3
by jameschen » Sun Apr 08, 2007 1:38 am

3 Replies

12713 Views

Last post by graeme
Sun Apr 08, 2007 6:03 am
nebmake.pl didn't give the ideal pathway that I want

Last post by lanjh « Sun Apr 08, 2007 3:10 am
Replies: 4
by lanjh » Sun Apr 08, 2007 1:13 am

4 Replies

134730 Views

Last post by lanjh
Sun Apr 08, 2007 3:10 am
whether my vasp.4.6.28 contain the cNEB?

Last post by graeme « Sun Apr 08, 2007 1:25 am
Replies: 3
by lanjh » Thu Dec 28, 2006 1:54 am

3 Replies

116190 Views

Last post by graeme
Sun Apr 08, 2007 1:25 am
Error messages on IBM P690 with AIX/POE/XLF

Last post by jameschen « Fri Apr 06, 2007 3:22 am
Replies: 2
by jameschen » Fri Apr 06, 2007 12:23 am

2 Replies

11450 Views

Last post by jameschen
Fri Apr 06, 2007 3:22 am
Is force convergence imperative in NEB caculations?

Last post by graeme « Fri Apr 06, 2007 1:42 am
Replies: 5
by cnyy » Wed Apr 04, 2007 4:57 pm

5 Replies

15865 Views

Last post by graeme
Fri Apr 06, 2007 1:42 am
Compilation error of Chain.f on IBM P690 machine

Last post by jameschen « Wed Apr 04, 2007 6:36 am
Replies: 2
by jameschen » Sun Apr 01, 2007 12:35 pm

2 Replies

11319 Views

Last post by jameschen
Wed Apr 04, 2007 6:36 am
Ask for a NEB/Dimer question!

Last post by graeme « Wed Apr 04, 2007 5:07 am
Replies: 1
by langes » Tue Apr 03, 2007 2:12 pm

1 Replies

45723 Views

Last post by graeme
Wed Apr 04, 2007 5:07 am
Question about LANCZOS

Last post by andri « Thu Mar 29, 2007 12:02 am
Replies: 2
by huanxiong » Mon Mar 26, 2007 1:17 am

2 Replies

55022 Views

Last post by andri
Thu Mar 29, 2007 12:02 am
check NEB in VASP

Last post by graeme « Tue Mar 27, 2007 6:03 am
Replies: 3
by boy7478 » Mon Mar 26, 2007 2:59 pm

3 Replies

71086 Views

Last post by graeme
Tue Mar 27, 2007 6:03 am
second run of Dimer method

Last post by graeme « Sun Mar 25, 2007 9:23 pm
Replies: 1
by staar » Sun Mar 25, 2007 11:46 am

1 Replies

77923 Views

Last post by graeme
Sun Mar 25, 2007 9:23 pm
DYNMAT - only completes 1 ionic iteration

Last post by graeme « Mon Mar 19, 2007 7:46 pm
Replies: 1
by marinok » Mon Mar 19, 2007 7:30 pm

1 Replies

8415 Views

Last post by graeme
Mon Mar 19, 2007 7:46 pm
Dimer method and its convergence

Last post by graeme « Wed Mar 14, 2007 4:06 pm
Replies: 3
by staar » Tue Mar 13, 2007 2:28 pm

3 Replies

117611 Views

Last post by graeme
Wed Mar 14, 2007 4:06 pm
run the dimer from half way

Last post by graeme « Sat Mar 10, 2007 3:54 pm
Replies: 1
by staar » Sat Mar 10, 2007 9:07 am

1 Replies

78532 Views

Last post by graeme
Sat Mar 10, 2007 3:54 pm
first set spring=0, then set spring=-5.0

Last post by graeme « Fri Mar 09, 2007 6:44 pm
Replies: 1
by jzhao » Fri Mar 09, 2007 9:10 am

1 Replies

79725 Views

Last post by graeme
Fri Mar 09, 2007 6:44 pm
Sample run of DIMER method and problems there in

Last post by graeme « Thu Mar 08, 2007 10:20 pm
Replies: 1
by staar » Thu Mar 08, 2007 4:13 pm

1 Replies

78768 Views

Last post by graeme
Thu Mar 08, 2007 10:20 pm
Will dimer method work for fixed substrates

Last post by staar « Wed Mar 07, 2007 10:33 pm
Replies: 4
by staar » Wed Mar 07, 2007 11:11 am

4 Replies

137103 Views

Last post by staar
Wed Mar 07, 2007 10:33 pm
how to deal with that NEB running is not convergent ?

Last post by aakbarz « Wed Mar 07, 2007 7:40 pm
Replies: 11
by jzhao » Fri Mar 02, 2007 12:11 pm

11 Replies

358545 Views

Last post by aakbarz
Wed Mar 07, 2007 7:40 pm
How to run the VASP calculation with Dimer method

Last post by staar « Sat Mar 03, 2007 12:48 pm
Replies: 3
by staar » Fri Mar 02, 2007 9:59 am

3 Replies

122337 Views

Last post by staar
Sat Mar 03, 2007 12:48 pm
Recipe of dimer method

Last post by graeme « Sat Mar 03, 2007 5:23 am
Replies: 3
by erogen » Thu Feb 22, 2007 3:18 am

3 Replies

116153 Views

Last post by graeme
Sat Mar 03, 2007 5:23 am
Why DIMER method switches off the symmetrisations of system?

Last post by graeme « Sun Feb 04, 2007 5:32 pm
Replies: 5
by jzhao » Fri Jan 26, 2007 8:44 am

5 Replies

164744 Views

Last post by graeme
Sun Feb 04, 2007 5:32 pm
some error information given by NEB running

Last post by graeme « Sat Feb 03, 2007 5:19 am
Replies: 4
by jzhao » Thu Feb 01, 2007 8:36 am

4 Replies

142760 Views

Last post by graeme
Sat Feb 03, 2007 5:19 am
how to get the intermediate states with DIMER method?

Last post by jzhao « Fri Jan 26, 2007 7:39 am
Replies: 4
by jzhao » Thu Jan 25, 2007 7:53 am

4 Replies

144908 Views

Last post by jzhao
Fri Jan 26, 2007 7:39 am
TST calculation IS and FS

Last post by DIDO « Tue Jan 23, 2007 4:42 pm
Replies: 2
by DIDO » Mon Jan 22, 2007 5:39 pm

2 Replies

12725 Views

Last post by DIDO
Tue Jan 23, 2007 4:42 pm
NEB and IBRION

Last post by graeme « Tue Jan 16, 2007 3:44 am
Replies: 1
by gutk » Tue Jan 16, 2007 3:19 am

1 Replies

10058 Views

Last post by graeme
Tue Jan 16, 2007 3:44 am
NEB crash on IBM

Last post by graeme « Tue Jan 09, 2007 4:29 am
Replies: 10
by ashwin_r » Fri Dec 15, 2006 5:41 pm

10 Replies

143810 Views

Last post by graeme
Tue Jan 09, 2007 4:29 am
NEB calculation input

Last post by andri « Sat Dec 30, 2006 9:38 pm
Replies: 3
by molesimu » Wed Dec 27, 2006 10:55 pm

3 Replies

68549 Views

Last post by andri
Sat Dec 30, 2006 9:38 pm
VASP modifes IMAGES in NEB calculation and how to deal with?

Last post by phydig « Wed Dec 13, 2006 5:29 am
Replies: 7
by phydig » Sat Dec 09, 2006 12:16 pm

7 Replies

29319 Views

Last post by phydig
Wed Dec 13, 2006 5:29 am
Floating point exception in $neb$neb_force_

Last post by phydig « Wed Dec 13, 2006 5:23 am
Replies: 1
by phydig » Wed Dec 13, 2006 2:46 am

1 Replies

8910 Views

Last post by phydig
Wed Dec 13, 2006 5:23 am
Why flow in neb.F can not proceed in my calculations?

Last post by phydig « Sat Dec 09, 2006 10:46 am

by phydig » Sat Dec 09, 2006 10:46 am

0 Replies

16772 Views

Last post by phydig
Sat Dec 09, 2006 10:46 am
question about out files in dimer run

Last post by graeme « Sun Nov 26, 2006 3:04 pm
Replies: 1
by dwyuan » Sun Nov 26, 2006 10:19 am

1 Replies

58187 Views

Last post by graeme
Sun Nov 26, 2006 3:04 pm
question about NEB calculation

Last post by dwyuan « Wed Nov 22, 2006 11:00 am
Replies: 2
by dwyuan » Tue Nov 21, 2006 9:00 am

2 Replies

73648 Views

Last post by dwyuan
Wed Nov 22, 2006 11:00 am
NEB and Dimer

Last post by dwyuan « Mon Nov 13, 2006 5:23 am
Replies: 6
by lbo » Fri Nov 03, 2006 4:20 am

6 Replies

134011 Views

Last post by dwyuan
Mon Nov 13, 2006 5:23 am
question about dimer run

Last post by dwyuan « Mon Nov 13, 2006 3:22 am
Replies: 3
by dwyuan » Sun Nov 12, 2006 2:09 pm

3 Replies

92839 Views

Last post by dwyuan
Mon Nov 13, 2006 3:22 am
how to confirm a TS after the NEB run has converged ?

Last post by kay12 « Fri Nov 10, 2006 5:05 pm
Replies: 4
by kay12 » Fri Nov 03, 2006 2:12 pm

4 Replies

82606 Views

Last post by kay12
Fri Nov 10, 2006 5:05 pm
nebspline.pl problem

Last post by graeme « Wed Nov 08, 2006 8:01 pm
Replies: 3
by hunterdai » Tue Nov 07, 2006 8:49 pm

3 Replies

85945 Views

Last post by graeme
Wed Nov 08, 2006 8:01 pm
Questions about NEB converge and Script

Last post by thshwy « Mon Nov 06, 2006 8:59 am
Replies: 7
by thshwy » Wed Oct 25, 2006 9:33 am

7 Replies

122182 Views

Last post by thshwy
Mon Nov 06, 2006 8:59 am
two local maximum founded

Last post by graeme « Fri Nov 03, 2006 4:22 pm
Replies: 1
by hunterdai » Fri Nov 03, 2006 3:54 pm

1 Replies

56858 Views

Last post by graeme
Fri Nov 03, 2006 4:22 pm
CI-NEB run error

Last post by andri « Mon Oct 30, 2006 10:43 am
Replies: 3
by wallace » Thu Oct 19, 2006 8:36 am

3 Replies

73425 Views

Last post by andri
Mon Oct 30, 2006 10:43 am
A question about NEB

Last post by thshwy « Thu Oct 19, 2006 7:17 am
Replies: 4
by thshwy » Wed Oct 18, 2006 12:52 pm

4 Replies

80094 Views

Last post by thshwy
Thu Oct 19, 2006 7:17 am
downloading new optimizers

Last post by graeme « Wed Oct 11, 2006 2:35 am
Replies: 1
by cpp6f » Wed Oct 11, 2006 2:14 am

1 Replies

47919 Views

Last post by graeme
Wed Oct 11, 2006 2:35 am
IRMAX

Last post by graeme « Sun Oct 01, 2006 2:49 pm
Replies: 1
by srcalvo » Sun Oct 01, 2006 3:30 am

1 Replies

10376 Views

Last post by graeme
Sun Oct 01, 2006 2:49 pm
About VASP setting in NEB and Dimer method

Last post by cwandtj « Fri Sep 29, 2006 2:09 am
Replies: 2
by cwandtj » Thu Sep 28, 2006 9:16 pm

2 Replies

125100 Views

Last post by cwandtj
Fri Sep 29, 2006 2:09 am
VTSTTool on other code?

Last post by graeme « Tue Sep 26, 2006 4:33 pm
Replies: 1
by nguyenhalvt » Tue Sep 26, 2006 3:28 pm

1 Replies

11529 Views

Last post by graeme
Tue Sep 26, 2006 4:33 pm
CVS vtstcode and optimizer

Last post by andri « Tue Sep 26, 2006 10:11 am
Replies: 2
by Franky » Mon Sep 25, 2006 10:21 am

2 Replies

123086 Views

Last post by andri
Tue Sep 26, 2006 10:11 am

New Topic

1093 topics

Page 21 of 22
- Jump to page:
Previous
1
…
18
19
20
21
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