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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

161882 Views

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

Topics

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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

48539 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

11113 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

126184 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

12528 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

124753 Views

Last post by andri
Tue Sep 26, 2006 10:11 am
How to fix the bond length ?

Last post by graeme « Thu Aug 31, 2006 4:52 am
Replies: 1
by dwyuan » Thu Aug 31, 2006 3:02 am

1 Replies

65059 Views

Last post by graeme
Thu Aug 31, 2006 4:52 am
nebspline.pl and exts.dat

Last post by graeme « Fri Aug 25, 2006 4:22 pm
Replies: 1
by papoulia » Fri Aug 25, 2006 2:55 pm

1 Replies

14000 Views

Last post by graeme
Fri Aug 25, 2006 4:22 pm
about VASP compiling on opteron

Last post by graeme « Sat Aug 12, 2006 3:24 am
Replies: 5
by hakuna » Fri Aug 11, 2006 3:27 am

5 Replies

111127 Views

Last post by graeme
Sat Aug 12, 2006 3:24 am
Restarting a vibrational calculation using dynmat tools?

Last post by graeme « Fri Aug 11, 2006 2:57 pm
Replies: 2
by bhinnema » Thu Jul 20, 2006 1:08 am

2 Replies

63399 Views

Last post by graeme
Fri Aug 11, 2006 2:57 pm
CI-NEB don't coverge to MEP...

Last post by graeme « Fri Jul 21, 2006 7:29 am
Replies: 4
by whzhang81 » Mon Jul 17, 2006 2:13 am

4 Replies

88681 Views

Last post by graeme
Fri Jul 21, 2006 7:29 am
How is the distance between images defined ?

Last post by graeme « Thu Jul 20, 2006 4:22 pm
Replies: 5
by hakuna » Wed Jul 19, 2006 1:05 pm

5 Replies

110528 Views

Last post by graeme
Thu Jul 20, 2006 4:22 pm
what's new for neb.F?

Last post by graeme « Tue Jul 04, 2006 5:19 pm
Replies: 1
by hlzya » Tue Jul 04, 2006 3:26 pm

1 Replies

86294 Views

Last post by graeme
Tue Jul 04, 2006 5:19 pm
about LANCZOS

Last post by andri « Thu Jun 29, 2006 6:26 pm
Replies: 11
by hakuna » Sun Jun 25, 2006 2:19 am

11 Replies

211843 Views

Last post by andri
Thu Jun 29, 2006 6:26 pm
dimer method

Last post by graeme « Sun Jun 25, 2006 4:15 pm
Replies: 1
by hlzya » Sun Jun 25, 2006 10:48 am

1 Replies

87581 Views

Last post by graeme
Sun Jun 25, 2006 4:15 pm
how to improve the activation energy with NEB?

Last post by andri « Wed Jun 21, 2006 7:08 pm
Replies: 7
by dwyuan » Wed Jun 14, 2006 5:50 pm

7 Replies

155673 Views

Last post by andri
Wed Jun 21, 2006 7:08 pm
writing WVAECAR in NEB calculations?

Last post by andri « Wed Jun 21, 2006 2:43 am
Replies: 2
by hwang4 » Tue Jun 20, 2006 6:49 pm

2 Replies

75111 Views

Last post by andri
Wed Jun 21, 2006 2:43 am
which is the preference for EDIFFG flag ?

Last post by andri « Wed Jun 21, 2006 2:39 am
Replies: 3
by dwyuan » Tue Jun 13, 2006 4:31 pm

3 Replies

91845 Views

Last post by andri
Wed Jun 21, 2006 2:39 am
The abnormal image energy in NEB calculations

Last post by graeme « Mon Jun 19, 2006 8:17 pm
Replies: 1
by dwyuan » Mon Jun 19, 2006 6:30 pm

1 Replies

62017 Views

Last post by graeme
Mon Jun 19, 2006 8:17 pm
NEB pathways across unit cell boundaries

Last post by bhinnema « Sun Jun 18, 2006 3:37 pm
Replies: 5
by bhinnema » Wed Jun 14, 2006 4:30 pm

5 Replies

98883 Views

Last post by bhinnema
Sun Jun 18, 2006 3:37 pm
Neb calculation fails

Last post by andri « Thu Jun 15, 2006 10:41 pm
Replies: 2
by Warda » Thu Jun 15, 2006 8:05 am

2 Replies

87419 Views

Last post by andri
Thu Jun 15, 2006 10:41 pm
converge slowly

Last post by hlzya « Mon Jun 12, 2006 5:40 am
Replies: 11
by hlzya » Wed May 31, 2006 1:16 am

11 Replies

318315 Views

Last post by hlzya
Mon Jun 12, 2006 5:40 am
how to use nab method with vasp

Last post by Warda « Thu Jun 08, 2006 4:21 pm
Replies: 6
by Warda » Tue May 30, 2006 10:48 am

6 Replies

158154 Views

Last post by Warda
Thu Jun 08, 2006 4:21 pm
updated diffcon.pl

Last post by graeme « Sat Jun 03, 2006 3:20 am

by graeme » Sat Jun 03, 2006 3:20 am

0 Replies

24470 Views

Last post by graeme
Sat Jun 03, 2006 3:20 am
Introduction of environment variables

Last post by graeme « Wed May 24, 2006 5:33 pm
Replies: 2
by graeme » Sat Nov 19, 2005 7:12 am

2 Replies

24961 Views

Last post by graeme
Wed May 24, 2006 5:33 pm
negative activation energy etc.

Last post by graeme « Sun May 21, 2006 6:23 am
Replies: 1
by hakuna » Sat May 20, 2006 2:56 pm

1 Replies

56209 Views

Last post by graeme
Sun May 21, 2006 6:23 am
Several maxima and minima with CI-NEB

Last post by graeme « Thu May 18, 2006 12:34 am
Replies: 4
by bhinnema » Wed May 17, 2006 5:05 pm

4 Replies

91693 Views

Last post by graeme
Thu May 18, 2006 12:34 am
why does it always let me LOG IN when submitting?

Last post by graeme « Sat May 06, 2006 12:48 am
Replies: 3
by hakuna » Fri May 05, 2006 10:49 am

3 Replies

83379 Views

Last post by graeme
Sat May 06, 2006 12:48 am
How to prepare input files for LANCZOS?

Last post by andri « Fri May 05, 2006 2:23 am
Replies: 3
by hakuna » Thu May 04, 2006 2:13 am

3 Replies

93607 Views

Last post by andri
Fri May 05, 2006 2:23 am
Some questions about NEB and CI-NEB

Last post by graeme « Thu Mar 02, 2006 5:41 am
Replies: 8
by hlzya » Wed Mar 01, 2006 8:32 am

8 Replies

281339 Views

Last post by graeme
Thu Mar 02, 2006 5:41 am
Stress effects in VASP

Last post by graeme « Fri Feb 17, 2006 4:52 am
Replies: 2
by Guest » Thu Feb 16, 2006 12:30 pm

2 Replies

64462 Views

Last post by graeme
Fri Feb 17, 2006 4:52 am
Vasp.pm and diminit.pl changes

Last post by graeme « Sat Dec 31, 2005 11:24 pm
Replies: 1
by graeme » Sat Dec 31, 2005 9:00 am

1 Replies

20956 Views

Last post by graeme
Sat Dec 31, 2005 11:24 pm
dynmat calculation to get prefactor for vacancy jump

Last post by graeme « Tue Sep 27, 2005 12:48 am
Replies: 1
by erhart » Mon Sep 26, 2005 9:33 am

1 Replies

21478 Views

Last post by graeme
Tue Sep 27, 2005 12:48 am
about the ./dymprefactor.pl script: an additional question

Last post by graeme « Tue Sep 27, 2005 12:28 am
Replies: 1
by chwang45 » Wed Sep 21, 2005 4:19 am

1 Replies

91813 Views

Last post by graeme
Tue Sep 27, 2005 12:28 am
how to plot minimum energy path, after getting saddle point

Last post by graeme « Thu Sep 22, 2005 7:56 pm
Replies: 10
by Guest » Fri Sep 16, 2005 2:22 pm

10 Replies

288674 Views

Last post by graeme
Thu Sep 22, 2005 7:56 pm
about the ./dymprefactor.pl script

Last post by andri « Wed Sep 14, 2005 2:52 pm
Replies: 5
by chwang45 » Tue Sep 13, 2005 3:45 am

5 Replies

183393 Views

Last post by andri
Wed Sep 14, 2005 2:52 pm
another question in relation to the dynamical matrix method

Last post by buber « Mon Sep 12, 2005 5:24 pm
Replies: 2
by chwang45 » Fri Aug 26, 2005 12:57 am

2 Replies

117526 Views

Last post by buber
Mon Sep 12, 2005 5:24 pm
Questions in relation to dimer output

Last post by graeme « Tue Aug 16, 2005 2:49 pm
Replies: 2
by Kwansun Yoon » Fri Aug 12, 2005 1:10 am

2 Replies

70063 Views

Last post by graeme
Tue Aug 16, 2005 2:49 pm
early termination of dynamical matrix calculation

Last post by andri « Sat Aug 13, 2005 8:19 am
Replies: 1
by chwang45 » Sat Aug 13, 2005 1:23 am

1 Replies

90686 Views

Last post by andri
Sat Aug 13, 2005 8:19 am
dynamical matrix problem

Last post by andri « Mon Aug 01, 2005 3:02 am
Replies: 2
by chwang45 » Fri Jul 29, 2005 6:00 am

2 Replies

113462 Views

Last post by andri
Mon Aug 01, 2005 3:02 am
questions in relation to dynamical matrix method

Last post by graeme « Sun Jul 31, 2005 4:58 pm
Replies: 7
by chwang45 » Thu Jul 14, 2005 10:57 am

7 Replies

228713 Views

Last post by graeme
Sun Jul 31, 2005 4:58 pm
Transition State Calcu.

Last post by andri « Thu Jul 07, 2005 12:20 am
Replies: 2
by amsalu » Wed Jul 06, 2005 6:53 pm

2 Replies

72973 Views

Last post by andri
Thu Jul 07, 2005 12:20 am
Updated dimer.F

Last post by graeme « Sun May 29, 2005 1:31 am
Replies: 3
by graeme » Mon May 23, 2005 8:26 pm

3 Replies

37135 Views

Last post by graeme
Sun May 29, 2005 1:31 am
xyz to poscar?

Last post by graeme « Thu May 26, 2005 11:35 pm
Replies: 1
by buber » Thu May 26, 2005 11:09 pm

1 Replies

102856 Views

Last post by graeme
Thu May 26, 2005 11:35 pm
dimer reorientation

Last post by graeme « Wed May 25, 2005 2:23 pm
Replies: 1
by tamas » Wed May 25, 2005 9:47 am

1 Replies

26645 Views

Last post by graeme
Wed May 25, 2005 2:23 pm
Web page and tar.gz file updates

Last post by graeme « Tue May 24, 2005 2:34 am

by graeme » Tue May 24, 2005 2:34 am

0 Replies

30745 Views

Last post by graeme
Tue May 24, 2005 2:34 am
New scripts

Last post by graeme « Mon May 23, 2005 8:29 pm
Replies: 3
by andri » Mon May 16, 2005 7:51 pm

3 Replies

149790 Views

Last post by graeme
Mon May 23, 2005 8:29 pm
Updated lanczos.F

Last post by andri « Mon May 16, 2005 8:03 pm

by andri » Mon May 16, 2005 8:03 pm

0 Replies

57737 Views

Last post by andri
Mon May 16, 2005 8:03 pm
Wish list

Last post by graeme « Mon May 09, 2005 6:49 pm
Replies: 2
by graeme » Mon May 09, 2005 6:43 pm

2 Replies

69242 Views

Last post by graeme
Mon May 09, 2005 6:49 pm

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