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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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NEB calculations of epoxidation of ethylene

Last post by graeme « Mon Mar 14, 2016 4:07 pm
Replies: 1
by urbiztondo » Tue Mar 08, 2016 5:32 pm

1 Replies

7658 Views

Last post by graeme
Mon Mar 14, 2016 4:07 pm
tangential force in TST calculation

Last post by szygmunt « Thu Mar 03, 2016 4:53 am
Replies: 7
by DIDO » Mon Jan 29, 2007 11:00 pm

7 Replies

29886 Views

Last post by szygmunt
Thu Mar 03, 2016 4:53 am
Issue of CI-NEB with low energy barriers

Last post by graeme « Sun Feb 28, 2016 3:35 am
Replies: 1
by abhipitt » Sat Feb 27, 2016 1:07 am

1 Replies

8245 Views

Last post by graeme
Sun Feb 28, 2016 3:35 am
A questions about obtained modes

Last post by graeme « Wed Feb 24, 2016 5:34 pm
Replies: 1
by hanc0129 » Wed Feb 24, 2016 4:20 pm

1 Replies

7199 Views

Last post by graeme
Wed Feb 24, 2016 5:34 pm
Dynamic matrix calculation gave me all 0 frequencies, can't figure out why

Last post by graeme « Tue Feb 23, 2016 8:04 pm
Replies: 3
by hanc0129 » Tue Feb 23, 2016 3:33 pm

3 Replies

10230 Views

Last post by graeme
Tue Feb 23, 2016 8:04 pm
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

10319 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

20681 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

10755 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

39051 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

15347 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

105938 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

187532 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

25367 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

8981 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

15751 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

166911 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

351127 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

483686 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

10263 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

133415 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

33019 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

9422 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

14559 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

100241 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

20341 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

90987 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

182701 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

193149 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

137582 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

138923 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

33323 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

12724 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

10030 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

14728 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

9082 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

121540 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

81741 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

207418 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

7938 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

81231 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

41893 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

26353 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

123802 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

7984 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

10657 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

13479 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

29747 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

62079 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

14711 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

12030 Views

Last post by pecher
Wed Mar 04, 2015 9:48 am

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