VTSTTools

Moderator: moderators

New Topic

1093 topics

Page 16 of 22
- Jump to page:
Previous
1
…
14
15
16
17
18
…
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

149398 Views

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

Topics

Replies

Views

Last post

VTST

Last post by graeme « Mon Mar 21, 2011 6:11 am
Replies: 7
by kambiz » Wed Mar 16, 2011 2:33 am

7 Replies

207857 Views

Last post by graeme
Mon Mar 21, 2011 6:11 am
EDIFF and EDIFFG

Last post by graeme « Tue Mar 08, 2011 4:21 pm
Replies: 1
by hexiujie » Tue Mar 08, 2011 12:17 pm

1 Replies

80944 Views

Last post by graeme
Tue Mar 08, 2011 4:21 pm
What is the forces standing for in neb.dat?

Last post by graeme « Tue Mar 08, 2011 5:23 am
Replies: 3
by cenwanglai » Mon Mar 07, 2011 2:36 am

3 Replies

117638 Views

Last post by graeme
Tue Mar 08, 2011 5:23 am
image

Last post by hexiujie « Tue Mar 08, 2011 3:22 am
Replies: 2
by hexiujie » Wed Feb 23, 2011 2:42 am

2 Replies

95462 Views

Last post by hexiujie
Tue Mar 08, 2011 3:22 am
How do I restart an NEB calculation?

Last post by cenwanglai « Mon Mar 07, 2011 8:00 am
Replies: 7
by jianmin » Wed Feb 03, 2010 2:31 pm

7 Replies

233746 Views

Last post by cenwanglai
Mon Mar 07, 2011 8:00 am
nebbarrier.pl and dist.pl

Last post by cenwanglai « Mon Mar 07, 2011 1:31 am
Replies: 3
by hlzya » Wed Aug 13, 2008 2:19 pm

3 Replies

151855 Views

Last post by cenwanglai
Mon Mar 07, 2011 1:31 am
Frequency calculation with DYNMAT and IBRION=5

Last post by graeme « Fri Mar 04, 2011 3:25 pm
Replies: 3
by amavr » Thu Mar 03, 2011 4:28 pm

3 Replies

16935 Views

Last post by graeme
Fri Mar 04, 2011 3:25 pm
Run a simple NEB in vtstool embeded vasp.

Last post by cenwanglai « Fri Mar 04, 2011 12:53 am
Replies: 2
by cenwanglai » Thu Mar 03, 2011 6:36 am

2 Replies

102575 Views

Last post by cenwanglai
Fri Mar 04, 2011 12:53 am
A Cl-NEB and/or NEB must with a minus EDIFFG?

Last post by cenwanglai « Fri Mar 04, 2011 12:52 am
Replies: 2
by cenwanglai » Thu Mar 03, 2011 5:49 am

2 Replies

102491 Views

Last post by cenwanglai
Fri Mar 04, 2011 12:52 am
aKMC for ionic diffusion: is the system too big?

Last post by graeme « Thu Mar 03, 2011 6:32 pm
Replies: 6
by ce007 » Thu Mar 03, 2011 4:02 pm

6 Replies

12390 Views

Last post by graeme
Thu Mar 03, 2011 6:32 pm
non-linear images in NEB

Last post by kambiz « Tue Mar 01, 2011 11:09 pm
Replies: 2
by kambiz » Tue Mar 01, 2011 3:29 am

2 Replies

104432 Views

Last post by kambiz
Tue Mar 01, 2011 11:09 pm
How to deal with intersitial diffusion with NEB

Last post by graeme « Fri Feb 25, 2011 3:39 pm
Replies: 1
by xsf007 » Fri Feb 25, 2011 9:08 am

1 Replies

6788 Views

Last post by graeme
Fri Feb 25, 2011 3:39 pm
vibration analysis using IBRION=5

Last post by kai « Tue Feb 22, 2011 1:17 am
Replies: 2
by kai » Mon Feb 21, 2011 6:11 am

2 Replies

73582 Views

Last post by kai
Tue Feb 22, 2011 1:17 am
using chgdiff.pl

Last post by imcnab « Fri Feb 18, 2011 4:34 pm
Replies: 12
by rafter » Wed Sep 03, 2008 5:29 pm

12 Replies

505084 Views

Last post by imcnab
Fri Feb 18, 2011 4:34 pm
nebmovie.pl

Last post by graeme « Mon Feb 14, 2011 3:35 pm
Replies: 4
by lexa » Sat Feb 12, 2011 5:49 pm

4 Replies

98396 Views

Last post by graeme
Mon Feb 14, 2011 3:35 pm
Relax geometries before NEB??

Last post by graeme « Fri Feb 11, 2011 7:59 pm
Replies: 1
by lexa » Fri Feb 11, 2011 6:41 pm

1 Replies

52891 Views

Last post by graeme
Fri Feb 11, 2011 7:59 pm
structure fluctuation

Last post by kai « Fri Feb 04, 2011 5:08 am

by kai » Fri Feb 04, 2011 5:08 am

0 Replies

53918 Views

Last post by kai
Fri Feb 04, 2011 5:08 am
LBFGS optimizer II: what did i do is wrong...

Last post by kai « Fri Feb 04, 2011 4:50 am
Replies: 3
by kai » Sun Dec 05, 2010 6:45 pm

3 Replies

81169 Views

Last post by kai
Fri Feb 04, 2011 4:50 am
climbing image tag

Last post by kai « Fri Feb 04, 2011 4:48 am
Replies: 4
by kai » Thu Jan 20, 2011 8:51 am

4 Replies

96093 Views

Last post by kai
Fri Feb 04, 2011 4:48 am
quickmin vs aggressive optimizers

Last post by kai « Thu Jan 20, 2011 8:53 am
Replies: 2
by gump_813 » Sun Jan 16, 2011 3:08 am

2 Replies

154769 Views

Last post by kai
Thu Jan 20, 2011 8:53 am
disagreement of barrier

Last post by gump_813 « Sun Jan 16, 2011 7:16 pm
Replies: 9
by gump_813 » Sat Jan 15, 2011 2:39 am

9 Replies

373500 Views

Last post by gump_813
Sun Jan 16, 2011 7:16 pm
doubble nudging

Last post by kai « Tue Jan 04, 2011 2:03 am
Replies: 2
by kai » Sat Jan 01, 2011 7:48 am

2 Replies

71891 Views

Last post by kai
Tue Jan 04, 2011 2:03 am
Clarification about previous answers

Last post by kai « Thu Dec 30, 2010 7:13 pm
Replies: 7
by cwandtj » Wed May 26, 2010 1:50 am

7 Replies

251183 Views

Last post by kai
Thu Dec 30, 2010 7:13 pm
merging neb.dat

Last post by graeme « Tue Dec 21, 2010 2:20 am
Replies: 1
by pgopal » Mon Dec 20, 2010 10:19 pm

1 Replies

123474 Views

Last post by graeme
Tue Dec 21, 2010 2:20 am
the nebef.pl result

Last post by kai « Mon Dec 20, 2010 8:26 pm
Replies: 1
by lgxyz » Thu Dec 16, 2010 8:08 am

1 Replies

77836 Views

Last post by kai
Mon Dec 20, 2010 8:26 pm
no force found after nebef.pl

Last post by kai « Mon Dec 20, 2010 8:22 pm
Replies: 1
by nanayuquan » Fri Dec 17, 2010 6:45 pm

1 Replies

54241 Views

Last post by kai
Mon Dec 20, 2010 8:22 pm
Error: LAPACK

Last post by hexiujie « Sun Dec 12, 2010 8:12 am

by hexiujie » Sun Dec 12, 2010 8:12 am

0 Replies

69083 Views

Last post by hexiujie
Sun Dec 12, 2010 8:12 am
about DRotMax

Last post by lgxyz « Sun Dec 12, 2010 2:23 am

by lgxyz » Sun Dec 12, 2010 2:23 am

0 Replies

69251 Views

Last post by lgxyz
Sun Dec 12, 2010 2:23 am
To lower the cost of CI-NEB

Last post by leon_qian « Thu Dec 09, 2010 9:01 am
Replies: 2
by leon_qian » Mon Dec 06, 2010 1:17 pm

2 Replies

107949 Views

Last post by leon_qian
Thu Dec 09, 2010 9:01 am
LBFGS optimizer

Last post by kai « Fri Dec 03, 2010 5:51 am
Replies: 3
by kai » Fri Nov 26, 2010 5:29 am

3 Replies

85388 Views

Last post by kai
Fri Dec 03, 2010 5:51 am
image

Last post by lgxyz « Fri Dec 03, 2010 1:38 am
Replies: 1
by hexiujie » Fri Dec 03, 2010 1:21 am

1 Replies

80193 Views

Last post by lgxyz
Fri Dec 03, 2010 1:38 am
stdout

Last post by graeme « Tue Nov 30, 2010 3:33 pm
Replies: 1
by hexiujie » Tue Nov 30, 2010 12:46 pm

1 Replies

76861 Views

Last post by graeme
Tue Nov 30, 2010 3:33 pm
neb.dat problem

Last post by kai « Fri Nov 26, 2010 7:31 am
Replies: 1
by stractor » Fri Nov 26, 2010 7:25 am

1 Replies

84187 Views

Last post by kai
Fri Nov 26, 2010 7:31 am
Problem with NEB calculation

Last post by xsf007 « Sun Oct 31, 2010 3:02 pm

by xsf007 » Sun Oct 31, 2010 3:02 pm

0 Replies

15729 Views

Last post by xsf007
Sun Oct 31, 2010 3:02 pm
What files generated from the converged computations

Last post by graeme « Wed Oct 20, 2010 3:36 am
Replies: 1
by Yuli63 » Tue Oct 19, 2010 2:13 pm

1 Replies

63124 Views

Last post by graeme
Wed Oct 20, 2010 3:36 am
about forces of neb

Last post by lgxyz « Sat Oct 16, 2010 3:04 am
Replies: 2
by lgxyz » Fri Oct 15, 2010 4:26 am

2 Replies

94296 Views

Last post by lgxyz
Sat Oct 16, 2010 3:04 am
how to use dosanalyze on selected atoms

Last post by princessotes « Tue Oct 12, 2010 10:59 am

by princessotes » Tue Oct 12, 2010 10:59 am

0 Replies

15232 Views

Last post by princessotes
Tue Oct 12, 2010 10:59 am
saddle point of cNEB

Last post by graeme « Sun Oct 10, 2010 5:42 pm
Replies: 8
by hexiujie » Sat Oct 02, 2010 10:01 am

8 Replies

213723 Views

Last post by graeme
Sun Oct 10, 2010 5:42 pm
Which is the latest version of dosanalyze.pl?

Last post by limkr « Sat Oct 09, 2010 10:43 pm

by limkr » Sat Oct 09, 2010 10:43 pm

0 Replies

15579 Views

Last post by limkr
Sat Oct 09, 2010 10:43 pm
Compilation error for VTST and VASP 5.2.8

Last post by graeme « Sun Oct 03, 2010 9:26 pm
Replies: 1
by Nguyen2 » Sun Oct 03, 2010 2:30 pm

1 Replies

10898 Views

Last post by graeme
Sun Oct 03, 2010 9:26 pm
Problem for NEB when calculating the vibrational frequency

Last post by graeme « Thu Sep 30, 2010 3:11 pm
Replies: 2
by leon_qian » Wed Sep 29, 2010 3:57 am

2 Replies

110048 Views

Last post by graeme
Thu Sep 30, 2010 3:11 pm
dimer restart

Last post by ngoldman « Tue Sep 28, 2010 5:19 pm
Replies: 3
by ngoldman » Mon Sep 27, 2010 9:41 pm

3 Replies

8976 Views

Last post by ngoldman
Tue Sep 28, 2010 5:19 pm
help with writing a nebspline script in matlab

Last post by graeme « Tue Sep 28, 2010 2:44 pm
Replies: 3
by egillsk » Mon Sep 27, 2010 1:01 am

3 Replies

132131 Views

Last post by graeme
Tue Sep 28, 2010 2:44 pm
About EDIFFG, energy or force?

Last post by lgxyz « Sat Sep 18, 2010 12:22 am
Replies: 2
by lgxyz » Fri Sep 17, 2010 12:29 pm

2 Replies

101293 Views

Last post by lgxyz
Sat Sep 18, 2010 12:22 am
NEB calculation for molecular rotation

Last post by zhangj « Tue Sep 14, 2010 3:30 am

by zhangj » Tue Sep 14, 2010 3:30 am

0 Replies

15428 Views

Last post by zhangj
Tue Sep 14, 2010 3:30 am
NEB caculation broke down without any error information

Last post by lgxyz « Sun Sep 12, 2010 2:27 am

by lgxyz » Sun Sep 12, 2010 2:27 am

0 Replies

70037 Views

Last post by lgxyz
Sun Sep 12, 2010 2:27 am
About nebmovie.pl

Last post by graeme « Thu Sep 09, 2010 2:43 pm
Replies: 1
by lgxyz » Thu Sep 09, 2010 11:37 am

1 Replies

81212 Views

Last post by graeme
Thu Sep 09, 2010 2:43 pm
NEB:convergence

Last post by pgopal « Thu Aug 19, 2010 8:16 pm
Replies: 14
by 2008zdd » Tue Apr 20, 2010 3:00 am

14 Replies

448424 Views

Last post by pgopal
Thu Aug 19, 2010 8:16 pm
Problems in Dimer calculations

Last post by graeme « Thu Aug 19, 2010 2:36 pm
Replies: 3
by zhangj » Tue Aug 17, 2010 8:03 am

3 Replies

12687 Views

Last post by graeme
Thu Aug 19, 2010 2:36 pm
Generation of Surfaces from Bulk Crystal Structure

Last post by Phani Kanth « Sat Aug 14, 2010 5:37 am

by Phani Kanth » Sat Aug 14, 2010 5:37 am

0 Replies

93152 Views

Last post by Phani Kanth
Sat Aug 14, 2010 5:37 am

New Topic

1093 topics

Page 16 of 22
- Jump to page:
Previous
1
…
14
15
16
17
18
…
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