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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

162224 Views

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

Topics

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Last post

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

11942 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

346538 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

93660 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

12824 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

10508 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

270790 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

225273 Views

Last post by andri
Thu Apr 26, 2007 8:22 pm
differences in ionic calculation

Last post by graeme « Tue Apr 17, 2007 3:29 pm
Replies: 1
by boy7478 » Tue Apr 17, 2007 9:42 am

1 Replies

47181 Views

Last post by graeme
Tue Apr 17, 2007 3:29 pm
compile vasp with new neb code

Last post by boy7478 « Mon Apr 16, 2007 11:03 am
Replies: 5
by boy7478 » Wed Apr 11, 2007 1:22 pm

5 Replies

98958 Views

Last post by boy7478
Mon Apr 16, 2007 11:03 am
How to get the reaction rate?

Last post by graeme « Wed Apr 11, 2007 1:48 am
Replies: 5
by hlzya » Wed Mar 21, 2007 4:12 am

5 Replies

169652 Views

Last post by graeme
Wed Apr 11, 2007 1:48 am
script vef.pl can't show the force and energy of vasp 4.6.31

Last post by hlzya « Tue Apr 10, 2007 8:34 am
Replies: 4
by hlzya » Tue Apr 10, 2007 5:23 am

4 Replies

172362 Views

Last post by hlzya
Tue Apr 10, 2007 8:34 am
Post-analysis of a NEB calculation

Last post by graeme « Sun Apr 08, 2007 6:03 am
Replies: 3
by jameschen » Sun Apr 08, 2007 1:38 am

3 Replies

13552 Views

Last post by graeme
Sun Apr 08, 2007 6:03 am
nebmake.pl didn't give the ideal pathway that I want

Last post by lanjh « Sun Apr 08, 2007 3:10 am
Replies: 4
by lanjh » Sun Apr 08, 2007 1:13 am

4 Replies

135722 Views

Last post by lanjh
Sun Apr 08, 2007 3:10 am
whether my vasp.4.6.28 contain the cNEB?

Last post by graeme « Sun Apr 08, 2007 1:25 am
Replies: 3
by lanjh » Thu Dec 28, 2006 1:54 am

3 Replies

117100 Views

Last post by graeme
Sun Apr 08, 2007 1:25 am
Error messages on IBM P690 with AIX/POE/XLF

Last post by jameschen « Fri Apr 06, 2007 3:22 am
Replies: 2
by jameschen » Fri Apr 06, 2007 12:23 am

2 Replies

12118 Views

Last post by jameschen
Fri Apr 06, 2007 3:22 am
Is force convergence imperative in NEB caculations?

Last post by graeme « Fri Apr 06, 2007 1:42 am
Replies: 5
by cnyy » Wed Apr 04, 2007 4:57 pm

5 Replies

17158 Views

Last post by graeme
Fri Apr 06, 2007 1:42 am
Compilation error of Chain.f on IBM P690 machine

Last post by jameschen « Wed Apr 04, 2007 6:36 am
Replies: 2
by jameschen » Sun Apr 01, 2007 12:35 pm

2 Replies

11940 Views

Last post by jameschen
Wed Apr 04, 2007 6:36 am
Ask for a NEB/Dimer question!

Last post by graeme « Wed Apr 04, 2007 5:07 am
Replies: 1
by langes » Tue Apr 03, 2007 2:12 pm

1 Replies

46324 Views

Last post by graeme
Wed Apr 04, 2007 5:07 am
Question about LANCZOS

Last post by andri « Thu Mar 29, 2007 12:02 am
Replies: 2
by huanxiong » Mon Mar 26, 2007 1:17 am

2 Replies

55784 Views

Last post by andri
Thu Mar 29, 2007 12:02 am
check NEB in VASP

Last post by graeme « Tue Mar 27, 2007 6:03 am
Replies: 3
by boy7478 » Mon Mar 26, 2007 2:59 pm

3 Replies

71938 Views

Last post by graeme
Tue Mar 27, 2007 6:03 am
second run of Dimer method

Last post by graeme « Sun Mar 25, 2007 9:23 pm
Replies: 1
by staar » Sun Mar 25, 2007 11:46 am

1 Replies

78629 Views

Last post by graeme
Sun Mar 25, 2007 9:23 pm
DYNMAT - only completes 1 ionic iteration

Last post by graeme « Mon Mar 19, 2007 7:46 pm
Replies: 1
by marinok » Mon Mar 19, 2007 7:30 pm

1 Replies

8971 Views

Last post by graeme
Mon Mar 19, 2007 7:46 pm
Dimer method and its convergence

Last post by graeme « Wed Mar 14, 2007 4:06 pm
Replies: 3
by staar » Tue Mar 13, 2007 2:28 pm

3 Replies

118515 Views

Last post by graeme
Wed Mar 14, 2007 4:06 pm
run the dimer from half way

Last post by graeme « Sat Mar 10, 2007 3:54 pm
Replies: 1
by staar » Sat Mar 10, 2007 9:07 am

1 Replies

79341 Views

Last post by graeme
Sat Mar 10, 2007 3:54 pm
first set spring=0, then set spring=-5.0

Last post by graeme « Fri Mar 09, 2007 6:44 pm
Replies: 1
by jzhao » Fri Mar 09, 2007 9:10 am

1 Replies

80418 Views

Last post by graeme
Fri Mar 09, 2007 6:44 pm
Sample run of DIMER method and problems there in

Last post by graeme « Thu Mar 08, 2007 10:20 pm
Replies: 1
by staar » Thu Mar 08, 2007 4:13 pm

1 Replies

79454 Views

Last post by graeme
Thu Mar 08, 2007 10:20 pm
Will dimer method work for fixed substrates

Last post by staar « Wed Mar 07, 2007 10:33 pm
Replies: 4
by staar » Wed Mar 07, 2007 11:11 am

4 Replies

138137 Views

Last post by staar
Wed Mar 07, 2007 10:33 pm
how to deal with that NEB running is not convergent ?

Last post by aakbarz « Wed Mar 07, 2007 7:40 pm
Replies: 11
by jzhao » Fri Mar 02, 2007 12:11 pm

11 Replies

361845 Views

Last post by aakbarz
Wed Mar 07, 2007 7:40 pm
How to run the VASP calculation with Dimer method

Last post by staar « Sat Mar 03, 2007 12:48 pm
Replies: 3
by staar » Fri Mar 02, 2007 9:59 am

3 Replies

123319 Views

Last post by staar
Sat Mar 03, 2007 12:48 pm
Recipe of dimer method

Last post by graeme « Sat Mar 03, 2007 5:23 am
Replies: 3
by erogen » Thu Feb 22, 2007 3:18 am

3 Replies

117080 Views

Last post by graeme
Sat Mar 03, 2007 5:23 am
Why DIMER method switches off the symmetrisations of system?

Last post by graeme « Sun Feb 04, 2007 5:32 pm
Replies: 5
by jzhao » Fri Jan 26, 2007 8:44 am

5 Replies

165884 Views

Last post by graeme
Sun Feb 04, 2007 5:32 pm
some error information given by NEB running

Last post by graeme « Sat Feb 03, 2007 5:19 am
Replies: 4
by jzhao » Thu Feb 01, 2007 8:36 am

4 Replies

143819 Views

Last post by graeme
Sat Feb 03, 2007 5:19 am
how to get the intermediate states with DIMER method?

Last post by jzhao « Fri Jan 26, 2007 7:39 am
Replies: 4
by jzhao » Thu Jan 25, 2007 7:53 am

4 Replies

145937 Views

Last post by jzhao
Fri Jan 26, 2007 7:39 am
TST calculation IS and FS

Last post by DIDO « Tue Jan 23, 2007 4:42 pm
Replies: 2
by DIDO » Mon Jan 22, 2007 5:39 pm

2 Replies

13654 Views

Last post by DIDO
Tue Jan 23, 2007 4:42 pm
NEB and IBRION

Last post by graeme « Tue Jan 16, 2007 3:44 am
Replies: 1
by gutk » Tue Jan 16, 2007 3:19 am

1 Replies

10551 Views

Last post by graeme
Tue Jan 16, 2007 3:44 am
NEB crash on IBM

Last post by graeme « Tue Jan 09, 2007 4:29 am
Replies: 10
by ashwin_r » Fri Dec 15, 2006 5:41 pm

10 Replies

145631 Views

Last post by graeme
Tue Jan 09, 2007 4:29 am
NEB calculation input

Last post by andri « Sat Dec 30, 2006 9:38 pm
Replies: 3
by molesimu » Wed Dec 27, 2006 10:55 pm

3 Replies

69351 Views

Last post by andri
Sat Dec 30, 2006 9:38 pm
VASP modifes IMAGES in NEB calculation and how to deal with?

Last post by phydig « Wed Dec 13, 2006 5:29 am
Replies: 7
by phydig » Sat Dec 09, 2006 12:16 pm

7 Replies

30495 Views

Last post by phydig
Wed Dec 13, 2006 5:29 am
Floating point exception in $neb$neb_force_

Last post by phydig « Wed Dec 13, 2006 5:23 am
Replies: 1
by phydig » Wed Dec 13, 2006 2:46 am

1 Replies

9459 Views

Last post by phydig
Wed Dec 13, 2006 5:23 am
Why flow in neb.F can not proceed in my calculations?

Last post by phydig « Sat Dec 09, 2006 10:46 am

by phydig » Sat Dec 09, 2006 10:46 am

0 Replies

17589 Views

Last post by phydig
Sat Dec 09, 2006 10:46 am
question about out files in dimer run

Last post by graeme « Sun Nov 26, 2006 3:04 pm
Replies: 1
by dwyuan » Sun Nov 26, 2006 10:19 am

1 Replies

58866 Views

Last post by graeme
Sun Nov 26, 2006 3:04 pm
question about NEB calculation

Last post by dwyuan « Wed Nov 22, 2006 11:00 am
Replies: 2
by dwyuan » Tue Nov 21, 2006 9:00 am

2 Replies

74475 Views

Last post by dwyuan
Wed Nov 22, 2006 11:00 am
NEB and Dimer

Last post by dwyuan « Mon Nov 13, 2006 5:23 am
Replies: 6
by lbo » Fri Nov 03, 2006 4:20 am

6 Replies

135557 Views

Last post by dwyuan
Mon Nov 13, 2006 5:23 am
question about dimer run

Last post by dwyuan « Mon Nov 13, 2006 3:22 am
Replies: 3
by dwyuan » Sun Nov 12, 2006 2:09 pm

3 Replies

93799 Views

Last post by dwyuan
Mon Nov 13, 2006 3:22 am
how to confirm a TS after the NEB run has converged ?

Last post by kay12 « Fri Nov 10, 2006 5:05 pm
Replies: 4
by kay12 » Fri Nov 03, 2006 2:12 pm

4 Replies

83592 Views

Last post by kay12
Fri Nov 10, 2006 5:05 pm
nebspline.pl problem

Last post by graeme « Wed Nov 08, 2006 8:01 pm
Replies: 3
by hunterdai » Tue Nov 07, 2006 8:49 pm

3 Replies

86846 Views

Last post by graeme
Wed Nov 08, 2006 8:01 pm
Questions about NEB converge and Script

Last post by thshwy « Mon Nov 06, 2006 8:59 am
Replies: 7
by thshwy » Wed Oct 25, 2006 9:33 am

7 Replies

123986 Views

Last post by thshwy
Mon Nov 06, 2006 8:59 am
two local maximum founded

Last post by graeme « Fri Nov 03, 2006 4:22 pm
Replies: 1
by hunterdai » Fri Nov 03, 2006 3:54 pm

1 Replies

57607 Views

Last post by graeme
Fri Nov 03, 2006 4:22 pm
CI-NEB run error

Last post by andri « Mon Oct 30, 2006 10:43 am
Replies: 3
by wallace » Thu Oct 19, 2006 8:36 am

3 Replies

74325 Views

Last post by andri
Mon Oct 30, 2006 10:43 am
A question about NEB

Last post by thshwy « Thu Oct 19, 2006 7:17 am
Replies: 4
by thshwy » Wed Oct 18, 2006 12:52 pm

4 Replies

81178 Views

Last post by thshwy
Thu Oct 19, 2006 7:17 am

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