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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

142345 Views

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

Topics

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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

113858 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

92437 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

225528 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

146995 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

16673 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

99320 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

99192 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

12099 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

101070 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

6650 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

71108 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

486872 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

94953 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

51096 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

52254 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

78096 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

92572 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

149966 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

362224 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

69287 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

242477 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

119593 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

75105 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

52276 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

67058 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

67223 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

104261 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

82294 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

77651 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

74425 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

81386 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

15411 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

60600 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

91227 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

14923 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

207007 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

15220 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

10764 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

106326 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

8796 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

127495 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

98149 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

15084 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

67998 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

78610 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

434193 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

12425 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

89980 Views

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

Last post by graeme « Thu Aug 12, 2010 5:20 pm
Replies: 1
by gump_813 » Thu Aug 12, 2010 3:28 pm

1 Replies

131700 Views

Last post by graeme
Thu Aug 12, 2010 5:20 pm
Problem about NEB interruption

Last post by leon_qian « Sat Aug 07, 2010 1:49 am

by leon_qian » Sat Aug 07, 2010 1:49 am

0 Replies

74060 Views

Last post by leon_qian
Sat Aug 07, 2010 1:49 am

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