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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

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

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all 0.0 forces from nebbarrier.pl

Last post by rachelberk « Mon Feb 22, 2016 10:30 pm
Replies: 2
by rachelberk » Thu Feb 18, 2016 7:31 pm

2 Replies

9451 Views

Last post by rachelberk
Mon Feb 22, 2016 10:30 pm
NEB calculation, Drift importance

Last post by graeme « Mon Jan 25, 2016 5:14 pm
Replies: 6
by alexandrosvasi » Thu Jan 14, 2016 12:32 pm

6 Replies

19030 Views

Last post by graeme
Mon Jan 25, 2016 5:14 pm
split-dos site projection issue

Last post by graeme « Mon Dec 14, 2015 6:52 pm
Replies: 1
by cjh085 » Thu Dec 10, 2015 8:23 pm

1 Replies

10122 Views

Last post by graeme
Mon Dec 14, 2015 6:52 pm
How should I find the different saddle poin

Last post by dft_imr2 « Wed Dec 09, 2015 6:44 am

by dft_imr2 » Wed Dec 09, 2015 6:44 am

0 Replies

36612 Views

Last post by dft_imr2
Wed Dec 09, 2015 6:44 am
Convergence problem of SS-NEB

Last post by graeme « Mon Nov 30, 2015 4:53 pm
Replies: 5
by Donna » Fri Nov 27, 2015 3:05 am

5 Replies

13889 Views

Last post by graeme
Mon Nov 30, 2015 4:53 pm
Is my CI-NEB going to right direction

Last post by graeme « Tue Nov 24, 2015 4:39 pm
Replies: 1
by ashutama » Tue Nov 24, 2015 1:48 pm

1 Replies

67011 Views

Last post by graeme
Tue Nov 24, 2015 4:39 pm
using nebmovie.pl

Last post by emahery « Mon Nov 23, 2015 8:25 am
Replies: 8
by dfcox » Thu Aug 28, 2008 11:59 am

8 Replies

128482 Views

Last post by emahery
Mon Nov 23, 2015 8:25 am
Is Solid-state dimer method available?

Last post by dft_imr2 « Sat Oct 31, 2015 2:49 am
Replies: 10
by dft_imr2 » Sun Oct 11, 2015 12:39 pm

10 Replies

22578 Views

Last post by dft_imr2
Sat Oct 31, 2015 2:49 am
Please append version numbers to tarballs

Last post by graeme « Fri Oct 30, 2015 5:30 pm
Replies: 2
by ikir » Thu Oct 29, 2015 12:35 pm

2 Replies

8170 Views

Last post by graeme
Fri Oct 30, 2015 5:30 pm
Convergence problem

Last post by wvno2 « Wed Oct 28, 2015 1:54 pm
Replies: 5
by wvno2 » Fri Oct 02, 2015 11:36 pm

5 Replies

14480 Views

Last post by wvno2
Wed Oct 28, 2015 1:54 pm
Nudget Elastic Band Theory for oxygen vacancy problem

Last post by berna_akgenc « Mon Oct 12, 2015 1:30 am
Replies: 7
by berna_akgenc » Mon May 25, 2015 6:30 pm

7 Replies

113604 Views

Last post by berna_akgenc
Mon Oct 12, 2015 1:30 am
Question regarding VASP 5.4.1

Last post by graeme « Fri Oct 09, 2015 12:13 pm
Replies: 6
by mh11 » Fri Jul 31, 2015 1:23 pm

6 Replies

215266 Views

Last post by graeme
Fri Oct 09, 2015 12:13 pm
Is G-SSNEB available?

Last post by ashutama « Wed Oct 07, 2015 1:59 am
Replies: 12
by ddloc84 » Thu Apr 03, 2014 1:05 am

12 Replies

297613 Views

Last post by ashutama
Wed Oct 07, 2015 1:59 am
prefactor calculation

Last post by mr.precog « Thu Oct 01, 2015 7:24 am
Replies: 2
by mr.precog » Wed Sep 30, 2015 6:57 pm

2 Replies

9397 Views

Last post by mr.precog
Thu Oct 01, 2015 7:24 am
Can the NEB be run with deactivated IMAGES-tag

Last post by graeme « Mon Sep 28, 2015 9:49 pm
Replies: 5
by Yuli63 » Wed Oct 20, 2010 12:02 pm

5 Replies

90380 Views

Last post by graeme
Mon Sep 28, 2015 9:49 pm
Need help

Last post by graeme « Thu Sep 24, 2015 8:22 pm

by graeme » Thu Sep 24, 2015 8:22 pm

0 Replies

30519 Views

Last post by graeme
Thu Sep 24, 2015 8:22 pm
LDAvsGGA- CI-NEB

Last post by abelazeb66 « Tue Sep 22, 2015 9:16 am
Replies: 2
by abelazeb66 » Fri Sep 18, 2015 12:32 pm

2 Replies

8572 Views

Last post by abelazeb66
Tue Sep 22, 2015 9:16 am
CINEB system shift

Last post by xi007 « Fri Sep 18, 2015 1:34 pm
Replies: 4
by xi007 » Thu Sep 17, 2015 2:38 pm

4 Replies

13115 Views

Last post by xi007
Fri Sep 18, 2015 1:34 pm
LAUTOSCALE=.TRUE. problem in LBFGS?

Last post by chill « Tue Sep 15, 2015 3:52 pm
Replies: 1
by ehermes » Mon Sep 14, 2015 2:44 pm

1 Replies

57866 Views

Last post by chill
Tue Sep 15, 2015 3:52 pm
NEB Convergence for large systems

Last post by Salman_101 « Sun Sep 13, 2015 6:07 pm
Replies: 6
by Salman_101 » Mon Sep 07, 2015 7:02 pm

6 Replies

18472 Views

Last post by Salman_101
Sun Sep 13, 2015 6:07 pm
the force calculation is not convergence

Last post by graeme « Sat Sep 12, 2015 1:06 pm
Replies: 3
by lihui » Thu Mar 26, 2015 3:51 am

3 Replies

63419 Views

Last post by graeme
Sat Sep 12, 2015 1:06 pm
Issue reading IOPT in opt.F (also question about VTST website)

Last post by ehermes « Tue Sep 08, 2015 7:14 pm
Replies: 7
by ehermes » Fri Aug 14, 2015 7:48 pm

7 Replies

113051 Views

Last post by ehermes
Tue Sep 08, 2015 7:14 pm
nebmovie.pl

Last post by graeme « Mon Aug 24, 2015 11:48 pm
Replies: 4
by jzaffran » Tue Jul 07, 2015 9:44 pm

4 Replies

131959 Views

Last post by graeme
Mon Aug 24, 2015 11:48 pm
bbm.F compiling error using GFORTRAN

Last post by graeme « Thu Aug 20, 2015 4:40 pm
Replies: 1
by olemiss » Thu Aug 20, 2015 4:09 pm

1 Replies

81565 Views

Last post by graeme
Thu Aug 20, 2015 4:40 pm
How to compile vtstcode into vasp.5.3.5?

Last post by olemiss « Thu Aug 20, 2015 3:56 pm
Replies: 1
by hongyi » Wed Jul 01, 2015 11:42 pm

1 Replies

82244 Views

Last post by olemiss
Thu Aug 20, 2015 3:56 pm
empty image POSCAR files when using nebmake.pl

Last post by graeme « Tue Aug 11, 2015 1:45 pm
Replies: 1
by mdh » Tue Aug 11, 2015 9:59 am

1 Replies

31901 Views

Last post by graeme
Tue Aug 11, 2015 1:45 pm
dosplot.pl usage

Last post by graeme « Sat Aug 08, 2015 3:24 pm
Replies: 2
by tg459335 » Sat Aug 08, 2015 2:44 am

2 Replies

11823 Views

Last post by graeme
Sat Aug 08, 2015 3:24 pm
CO2 inversion instead of rotation

Last post by hub « Sun Aug 02, 2015 2:54 am
Replies: 2
by hub » Mon Jul 27, 2015 6:26 am

2 Replies

9174 Views

Last post by hub
Sun Aug 02, 2015 2:54 am
Divergence using VTS

Last post by graeme « Thu Jul 23, 2015 2:03 pm
Replies: 5
by alexander » Wed Jun 10, 2015 12:57 pm

5 Replies

13202 Views

Last post by graeme
Thu Jul 23, 2015 2:03 pm
distance constrains

Last post by hub « Fri Jul 17, 2015 2:56 am
Replies: 2
by hub » Wed Jul 15, 2015 5:13 am

2 Replies

8281 Views

Last post by hub
Fri Jul 17, 2015 2:56 am
pos2exafs.pl

Last post by chill « Fri Jul 10, 2015 4:30 am
Replies: 1
by dmorafz » Thu Jul 09, 2015 11:16 am

1 Replies

67570 Views

Last post by chill
Fri Jul 10, 2015 4:30 am
Insert 4 images then continue insert 4 images between 2、3

Last post by addseo2015 « Thu Jun 18, 2015 4:20 am
Replies: 2
by lihui » Sat Oct 04, 2014 2:00 pm

2 Replies

56645 Views

Last post by addseo2015
Thu Jun 18, 2015 4:20 am
[NEB] Energy barrier depends on number of images

Last post by graeme « Tue May 26, 2015 11:43 pm
Replies: 9
by Soon Ho Kwon » Tue Apr 21, 2015 4:37 am

9 Replies

137571 Views

Last post by graeme
Tue May 26, 2015 11:43 pm
Unable to perform dynamical matrix run for transition state

Last post by graeme « Tue May 26, 2015 9:48 pm
Replies: 1
by nz24 » Tue May 26, 2015 4:46 pm

1 Replies

7216 Views

Last post by graeme
Tue May 26, 2015 9:48 pm
What is wrong with my dynamic matrix calculation?

Last post by graeme « Mon May 18, 2015 12:57 pm
Replies: 1
by jianmin » Mon May 18, 2015 1:18 am

1 Replies

51951 Views

Last post by graeme
Mon May 18, 2015 12:57 pm
Error: "LAPACK: Routine ZPOTRF failed" "call to ZHEGV failed

Last post by Danpho « Fri May 08, 2015 9:47 pm

by Danpho » Fri May 08, 2015 9:47 pm

0 Replies

38964 Views

Last post by Danpho
Fri May 08, 2015 9:47 pm
A tool or method for plotting band structure

Last post by dynamic34 « Wed May 06, 2015 6:47 am

by dynamic34 » Wed May 06, 2015 6:47 am

0 Replies

23947 Views

Last post by dynamic34
Wed May 06, 2015 6:47 am
which VTST version to compiled with VASP

Last post by huyaoqiao « Wed Apr 22, 2015 1:34 am
Replies: 7
by hakuna » Tue Apr 07, 2015 10:38 pm

7 Replies

88528 Views

Last post by huyaoqiao
Wed Apr 22, 2015 1:34 am
question about dimer with VTST3.1

Last post by graeme « Tue Apr 21, 2015 9:18 pm
Replies: 1
by dwyuan2015 » Thu Apr 09, 2015 8:26 am

1 Replies

7297 Views

Last post by graeme
Tue Apr 21, 2015 9:18 pm
Regarding the different optimizers in CI-NEB

Last post by Kester « Thu Apr 16, 2015 5:01 am
Replies: 2
by Kester » Wed Apr 01, 2015 7:59 am

2 Replies

9611 Views

Last post by Kester
Thu Apr 16, 2015 5:01 am
NEB Help

Last post by graeme « Tue Mar 31, 2015 1:02 pm
Replies: 4
by Manzoor » Mon Mar 16, 2015 2:34 pm

4 Replies

12156 Views

Last post by graeme
Tue Mar 31, 2015 1:02 pm
NEB with vdW-optB88

Last post by atash « Mon Mar 30, 2015 9:21 am

by atash » Mon Mar 30, 2015 9:21 am

0 Replies

27311 Views

Last post by atash
Mon Mar 30, 2015 9:21 am
CINEB calculate with ISPIN=1 or 2?

Last post by graeme « Sat Mar 21, 2015 12:39 pm
Replies: 1
by lihui » Sat Mar 21, 2015 10:08 am

1 Replies

43385 Views

Last post by graeme
Sat Mar 21, 2015 12:39 pm
How to make the stress less than 0.1kBa in VASP?

Last post by graeme « Wed Mar 18, 2015 5:55 pm
Replies: 3
by nfpczhangwei » Wed Mar 18, 2015 7:29 am

3 Replies

13315 Views

Last post by graeme
Wed Mar 18, 2015 5:55 pm
MEP determination by optimization starting from the TS

Last post by pecher « Wed Mar 04, 2015 9:48 am
Replies: 2
by pecher » Tue Mar 03, 2015 4:05 pm

2 Replies

11057 Views

Last post by pecher
Wed Mar 04, 2015 9:48 am
installation problem : patch failed

Last post by kswan « Wed Mar 04, 2015 12:04 am
Replies: 2
by kswan » Tue Mar 03, 2015 1:54 am

2 Replies

100627 Views

Last post by kswan
Wed Mar 04, 2015 12:04 am
ciNEB barrier plot not smooth!

Last post by mingyang644 « Fri Feb 27, 2015 2:32 pm
Replies: 7
by mingyang644 » Sun Feb 08, 2015 4:31 pm

7 Replies

16599 Views

Last post by mingyang644
Fri Feb 27, 2015 2:32 pm
a continuum solvation model in vasp?

Last post by stsh « Fri Feb 20, 2015 1:36 am
Replies: 4
by lgxyz » Sun Sep 11, 2011 4:01 am

4 Replies

124433 Views

Last post by stsh
Fri Feb 20, 2015 1:36 am
interstitial charge desnity

Last post by graeme « Wed Feb 11, 2015 1:47 pm
Replies: 1
by arwa68 » Wed Feb 11, 2015 6:31 am

1 Replies

7985 Views

Last post by graeme
Wed Feb 11, 2015 1:47 pm
VTST and VASP licensing

Last post by mtgarvey « Tue Feb 10, 2015 10:33 pm
Replies: 2
by brockp » Thu Jan 29, 2015 2:48 am

2 Replies

65258 Views

Last post by mtgarvey
Tue Feb 10, 2015 10:33 pm

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