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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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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

45416 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

95054 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

163032 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

166201 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

12537 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

130431 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

112530 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

11305 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

15715 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

11179 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

44567 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

53564 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

69363 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

75477 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

8330 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

113956 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

76096 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

77192 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

76301 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

132772 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

347082 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

118434 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

112497 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

159553 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

138182 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

140322 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

12389 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

9915 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

140189 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

66746 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

28734 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

8676 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

16395 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

56059 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

71027 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

129282 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

89600 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

80454 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

82944 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

118753 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

54872 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

71465 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

77869 Views

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

46323 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

10181 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

121057 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

11342 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

118835 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

61412 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

11921 Views

Last post by graeme
Fri Aug 25, 2006 4:22 pm

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