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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

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

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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

12324 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

107400 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

61021 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

85543 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

107163 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

84354 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

205575 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

85638 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

151131 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

72743 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

88911 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

59938 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

95251 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

84938 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

312225 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

153795 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

22645 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

22754 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

54248 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

88360 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

80631 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

90903 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

276648 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

62083 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

19201 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

19699 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

89797 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

282219 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

179819 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

115157 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

67735 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

88708 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

110945 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

223852 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

69359 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

32612 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

99894 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

23781 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

28170 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

145092 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

55287 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

66173 Views

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

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