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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

142196 Views

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

Topics

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d-band center from the script "doslanalyze.pl"

Last post by graeme « Tue Dec 25, 2007 4:41 am
Replies: 1
by hlzya » Mon Dec 24, 2007 7:50 am

1 Replies

94862 Views

Last post by graeme
Tue Dec 25, 2007 4:41 am
converge slowly

Last post by graeme « Wed Dec 19, 2007 5:19 am
Replies: 2
by lusommmg » Wed Dec 19, 2007 12:51 am

2 Replies

61070 Views

Last post by graeme
Wed Dec 19, 2007 5:19 am
about vtst

Last post by lanjh « Thu Dec 13, 2007 2:59 am
Replies: 2
by lanjh » Wed Dec 12, 2007 3:30 am

2 Replies

96762 Views

Last post by lanjh
Thu Dec 13, 2007 2:59 am
A question about NEB result

Last post by graeme « Wed Dec 05, 2007 5:43 am
Replies: 1
by lusommmg » Tue Dec 04, 2007 3:22 am

1 Replies

44682 Views

Last post by graeme
Wed Dec 05, 2007 5:43 am
I don't know how to install TST Tools?

Last post by graeme « Mon Dec 03, 2007 1:01 am
Replies: 3
by matylove » Sun Dec 02, 2007 1:56 pm

3 Replies

11181 Views

Last post by graeme
Mon Dec 03, 2007 1:01 am
about dimer calculation

Last post by graeme « Mon Dec 03, 2007 12:12 am
Replies: 7
by kxshan » Mon Nov 12, 2007 1:57 am

7 Replies

112990 Views

Last post by graeme
Mon Dec 03, 2007 12:12 am
question about nebmake.pl

Last post by graeme « Sat Dec 01, 2007 7:24 pm
Replies: 1
by lusommmg » Sat Dec 01, 2007 7:20 am

1 Replies

45148 Views

Last post by graeme
Sat Dec 01, 2007 7:24 pm
Optimizers in VTST

Last post by piospi « Wed Nov 28, 2007 3:17 pm
Replies: 2
by piospi » Thu Nov 22, 2007 11:24 am

2 Replies

63159 Views

Last post by piospi
Wed Nov 28, 2007 3:17 pm
neb calculation under high pressure

Last post by graeme « Wed Nov 28, 2007 5:59 am
Replies: 1
by lusommmg » Wed Nov 28, 2007 2:02 am

1 Replies

45478 Views

Last post by graeme
Wed Nov 28, 2007 5:59 am
about POTIM

Last post by graeme « Wed Nov 21, 2007 7:44 pm
Replies: 1
by lusommmg » Mon Nov 19, 2007 1:40 am

1 Replies

48390 Views

Last post by graeme
Wed Nov 21, 2007 7:44 pm
Problem with NEB running

Last post by graeme « Wed Nov 21, 2007 7:38 pm
Replies: 1
by lusommmg » Mon Nov 19, 2007 3:25 am

1 Replies

45583 Views

Last post by graeme
Wed Nov 21, 2007 7:38 pm
error arised from parallel calculation

Last post by graeme « Wed Nov 21, 2007 7:36 pm
Replies: 1
by lanjh » Sat Nov 17, 2007 11:46 pm

1 Replies

78514 Views

Last post by graeme
Wed Nov 21, 2007 7:36 pm
questions about scripts

Last post by lusommmg « Mon Nov 19, 2007 1:42 am
Replies: 2
by lusommmg » Fri Nov 16, 2007 8:01 am

2 Replies

57457 Views

Last post by lusommmg
Mon Nov 19, 2007 1:42 am
the "doslanalyze" script

Last post by hlzya « Thu Nov 15, 2007 1:11 am
Replies: 2
by hlzya » Wed Nov 14, 2007 2:42 am

2 Replies

121109 Views

Last post by hlzya
Thu Nov 15, 2007 1:11 am
Optimization of Vasp

Last post by graeme « Tue Nov 06, 2007 5:37 am
Replies: 1
by sangamesh » Sat Nov 03, 2007 6:26 am

1 Replies

9537 Views

Last post by graeme
Tue Nov 06, 2007 5:37 am
NEB Convergence

Last post by aarondesk « Fri Oct 26, 2007 7:15 pm
Replies: 4
by aarondesk » Wed Oct 24, 2007 10:05 pm

4 Replies

112879 Views

Last post by aarondesk
Fri Oct 26, 2007 7:15 pm
Reference

Last post by mohinder « Thu Oct 25, 2007 6:38 pm
Replies: 2
by mohinder » Wed Oct 24, 2007 12:19 am

2 Replies

8846 Views

Last post by mohinder
Thu Oct 25, 2007 6:38 pm
a question about vtst

Last post by graeme « Fri Oct 19, 2007 4:50 pm
Replies: 1
by kxshan » Fri Oct 19, 2007 9:03 am

1 Replies

45851 Views

Last post by graeme
Fri Oct 19, 2007 4:50 pm
A NEB question

Last post by graeme « Fri Oct 12, 2007 1:16 am
Replies: 1
by changcs » Thu Oct 11, 2007 6:18 pm

1 Replies

7554 Views

Last post by graeme
Fri Oct 12, 2007 1:16 am
How to calculate the energy barrier at certain temperature

Last post by graeme « Sat Sep 29, 2007 4:06 am
Replies: 1
by hlzya » Fri Sep 28, 2007 2:38 am

1 Replies

90025 Views

Last post by graeme
Sat Sep 29, 2007 4:06 am
A question on dimer run

Last post by graeme « Sun Sep 23, 2007 6:19 am
Replies: 3
by hlzya » Sun Sep 23, 2007 3:44 am

3 Replies

135776 Views

Last post by graeme
Sun Sep 23, 2007 6:19 am
about NEB calculation

Last post by graeme « Tue Sep 18, 2007 3:29 am
Replies: 1
by lanjh » Tue Sep 18, 2007 12:55 am

1 Replies

78608 Views

Last post by graeme
Tue Sep 18, 2007 3:29 am
about dimer calculation

Last post by graeme « Tue Sep 18, 2007 3:22 am
Replies: 1
by lanjh » Sat Sep 15, 2007 1:16 am

1 Replies

80282 Views

Last post by graeme
Tue Sep 18, 2007 3:22 am
Problem in claculating MEP

Last post by camilo « Sat Sep 08, 2007 7:34 pm
Replies: 7
by zhangj » Mon May 21, 2007 2:33 am

7 Replies

28757 Views

Last post by camilo
Sat Sep 08, 2007 7:34 pm
how to do zero point energy correction by vasp

Last post by graeme « Fri Sep 07, 2007 7:40 pm
Replies: 1
by lanjh » Wed Sep 05, 2007 12:24 am

1 Replies

89903 Views

Last post by graeme
Fri Sep 07, 2007 7:40 pm
A question on dimer method

Last post by graeme « Wed Sep 05, 2007 4:17 pm
Replies: 1
by hlzya » Wed Sep 05, 2007 7:41 am

1 Replies

92190 Views

Last post by graeme
Wed Sep 05, 2007 4:17 pm
err with dimer calculation

Last post by graeme « Tue Sep 04, 2007 4:03 am
Replies: 3
by lanjh » Mon Sep 03, 2007 8:35 am

3 Replies

117957 Views

Last post by graeme
Tue Sep 04, 2007 4:03 am
how to restart dimer calculation?

Last post by graeme « Sat Sep 01, 2007 4:15 am
Replies: 1
by lanjh » Sat Sep 01, 2007 3:29 am

1 Replies

79831 Views

Last post by graeme
Sat Sep 01, 2007 4:15 am
How to view the file movie.xyz

Last post by graeme « Mon Aug 13, 2007 4:39 am
Replies: 1
by lcyin » Mon Aug 13, 2007 3:27 am

1 Replies

102537 Views

Last post by graeme
Mon Aug 13, 2007 4:39 am
new scprits for doslanalyze.pl and doslplot.pl

Last post by Wenjie « Sat Aug 04, 2007 3:29 am

by Wenjie » Sat Aug 04, 2007 3:29 am

0 Replies

55394 Views

Last post by Wenjie
Sat Aug 04, 2007 3:29 am
what's wrong with my OSZICAR file?

Last post by graeme « Thu Aug 02, 2007 5:17 pm
Replies: 1
by botaoteng » Thu Aug 02, 2007 8:10 am

1 Replies

9835 Views

Last post by graeme
Thu Aug 02, 2007 5:17 pm
Error while compiling with vasp code

Last post by wongtenit « Tue Jul 24, 2007 2:54 am
Replies: 2
by wongtenit » Mon Jul 23, 2007 5:56 am

2 Replies

10659 Views

Last post by wongtenit
Tue Jul 24, 2007 2:54 am
The influence of VTST code on total energy

Last post by graeme « Tue Jul 17, 2007 3:54 pm
Replies: 1
by lanjh » Tue Jul 17, 2007 6:39 am

1 Replies

74732 Views

Last post by graeme
Tue Jul 17, 2007 3:54 pm
Single point calculation

Last post by graeme « Sat Jul 14, 2007 6:53 am
Replies: 5
by staar » Wed Mar 28, 2007 4:13 pm

5 Replies

154358 Views

Last post by graeme
Sat Jul 14, 2007 6:53 am
Runtime I/O error in neb.F (neb.f90)

Last post by andri « Sat Jul 07, 2007 11:06 am
Replies: 3
by abf123 » Fri Jul 06, 2007 6:03 pm

3 Replies

67151 Views

Last post by andri
Sat Jul 07, 2007 11:06 am
Problem of energy gradiance still exists

Last post by staar « Wed Jun 20, 2007 7:47 am

by staar » Wed Jun 20, 2007 7:47 am

0 Replies

65956 Views

Last post by staar
Wed Jun 20, 2007 7:47 am
Questions about nebresult.pl

Last post by lcyin « Thu Jun 14, 2007 2:14 am
Replies: 10
by lcyin » Fri Jun 08, 2007 5:43 am

10 Replies

390928 Views

Last post by lcyin
Thu Jun 14, 2007 2:14 am
Dimer derived structure to single point calculation

Last post by graeme « Wed Jun 06, 2007 4:27 am
Replies: 1
by staar » Tue Jun 05, 2007 7:37 am

1 Replies

75134 Views

Last post by graeme
Wed Jun 06, 2007 4:27 am
about neb calculation

Last post by andri « Wed Jun 06, 2007 4:20 am
Replies: 1
by lanjh » Sun Jun 03, 2007 12:59 am

1 Replies

75549 Views

Last post by andri
Wed Jun 06, 2007 4:20 am
Problem in convergence

Last post by zhangj « Fri Jun 01, 2007 7:48 am
Replies: 4
by zhangj » Mon May 28, 2007 2:26 am

4 Replies

14642 Views

Last post by zhangj
Fri Jun 01, 2007 7:48 am
Start state and end state

Last post by graeme « Wed May 30, 2007 2:34 pm
Replies: 3
by zhangj » Fri May 25, 2007 6:10 am

3 Replies

11863 Views

Last post by graeme
Wed May 30, 2007 2:34 pm
variational NEB

Last post by graeme « Tue May 22, 2007 1:46 am
Replies: 1
by aakbarz » Tue May 22, 2007 12:00 am

1 Replies

86931 Views

Last post by graeme
Tue May 22, 2007 1:46 am
Is it a saddle points???

Last post by andri « Thu May 17, 2007 5:28 pm
Replies: 3
by langes » Wed May 16, 2007 3:19 am

3 Replies

69693 Views

Last post by andri
Thu May 17, 2007 5:28 pm
Problem with the EDIFFG parameter

Last post by phil « Tue May 15, 2007 9:28 am
Replies: 2
by phil » Mon May 14, 2007 12:21 pm

2 Replies

10557 Views

Last post by phil
Tue May 15, 2007 9:28 am
Questions about NEB

Last post by graeme « Tue May 15, 2007 5:01 am
Replies: 11
by Nguyen » Wed Sep 27, 2006 2:50 am

11 Replies

332070 Views

Last post by graeme
Tue May 15, 2007 5:01 am
post-analysis of dimer job!

Last post by graeme « Fri May 11, 2007 2:31 am
Replies: 5
by langes » Wed May 09, 2007 1:10 pm

5 Replies

89274 Views

Last post by graeme
Fri May 11, 2007 2:31 am
Definiation of Extrema in "exts.dat"

Last post by graeme « Thu May 10, 2007 3:14 am
Replies: 3
by jameschen » Thu May 10, 2007 1:27 am

3 Replies

11381 Views

Last post by graeme
Thu May 10, 2007 3:14 am
How to use "nebmake.pl"?

Last post by jameschen « Thu May 10, 2007 1:10 am
Replies: 1
by yong » Wed May 09, 2007 3:19 am

1 Replies

9499 Views

Last post by jameschen
Thu May 10, 2007 1:10 am
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

260121 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

216012 Views

Last post by andri
Thu Apr 26, 2007 8:22 pm

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