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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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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

15273 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

12253 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

186842 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

18557 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

195676 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

8949 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

99759 Views

Last post by mtgarvey
Tue Feb 10, 2015 10:33 pm
Direct band gap at wrong k point on MoS2 monolayer nanosheet

Last post by graeme « Wed Feb 04, 2015 6:09 pm
Replies: 1
by abirdesarkar » Wed Feb 04, 2015 9:35 am

1 Replies

10816 Views

Last post by graeme
Wed Feb 04, 2015 6:09 pm
Dimer error

Last post by graeme « Mon Feb 02, 2015 1:45 am
Replies: 1
by wangjiang12 » Tue Jan 27, 2015 7:38 am

1 Replies

7463 Views

Last post by graeme
Mon Feb 02, 2015 1:45 am
dimer method can not start.

Last post by graeme « Mon Feb 02, 2015 1:45 am
Replies: 8
by ichthyornis » Tue Jan 29, 2008 1:44 pm

8 Replies

26103 Views

Last post by graeme
Mon Feb 02, 2015 1:45 am
About CI-NEB calculation

Last post by graeme « Fri Jan 30, 2015 3:20 am
Replies: 1
by atash » Wed Jan 28, 2015 4:25 pm

1 Replies

9038 Views

Last post by graeme
Fri Jan 30, 2015 3:20 am
Reaction coordiantes in NEB calculation

Last post by graeme « Mon Jan 26, 2015 4:25 am
Replies: 1
by akuritu » Sun Jan 25, 2015 6:52 am

1 Replies

8134 Views

Last post by graeme
Mon Jan 26, 2015 4:25 am
Issue with nebbarrier.pl if NEB doesn't start at a minimum

Last post by graeme « Wed Jan 21, 2015 2:49 pm
Replies: 3
by pecher » Tue Jan 20, 2015 2:00 pm

3 Replies

11304 Views

Last post by graeme
Wed Jan 21, 2015 2:49 pm
No barrier along MEP from NEB

Last post by woaibama « Tue Jan 13, 2015 3:18 am
Replies: 2
by woaibama » Sun Jan 11, 2015 8:44 am

2 Replies

9938 Views

Last post by woaibama
Tue Jan 13, 2015 3:18 am
The biggest value of EDIFFG for NEB I can set

Last post by graeme « Sat Jan 10, 2015 6:55 pm
Replies: 1
by wangjiang12 » Sat Jan 10, 2015 2:56 am

1 Replies

8556 Views

Last post by graeme
Sat Jan 10, 2015 6:55 pm
charge density difference calculation using VASP

Last post by graeme « Sun Jan 04, 2015 6:38 pm
Replies: 1
by arwa68 » Fri Jan 02, 2015 2:07 pm

1 Replies

18624 Views

Last post by graeme
Sun Jan 04, 2015 6:38 pm
VASP5/VASP4

Last post by graeme « Fri Dec 26, 2014 2:24 pm
Replies: 1
by graeme » Thu Dec 25, 2014 7:22 pm

1 Replies

6491 Views

Last post by graeme
Fri Dec 26, 2014 2:24 pm
reason of symmetry breaking in NEB calculation

Last post by farid320 « Tue Dec 23, 2014 8:47 pm
Replies: 2
by farid320 » Sat Dec 20, 2014 8:12 pm

2 Replies

9596 Views

Last post by farid320
Tue Dec 23, 2014 8:47 pm
What is "modified" double nudging?

Last post by graeme « Sat Dec 20, 2014 4:24 pm
Replies: 3
by ehermes » Tue Dec 16, 2014 7:12 pm

3 Replies

121201 Views

Last post by graeme
Sat Dec 20, 2014 4:24 pm
applicability of dimer/lanczos/etc (min-mode methods)

Last post by graeme « Thu Dec 18, 2014 2:49 pm
Replies: 5
by perez » Tue Oct 14, 2014 11:31 am

5 Replies

18041 Views

Last post by graeme
Thu Dec 18, 2014 2:49 pm
CNEB with vdW corrections

Last post by cenwanglai « Sun Dec 14, 2014 6:34 am

by cenwanglai » Sun Dec 14, 2014 6:34 am

0 Replies

83001 Views

Last post by cenwanglai
Sun Dec 14, 2014 6:34 am
Higher Diffusion barrier in unit cell

Last post by dixitmuditk « Thu Dec 04, 2014 11:03 am
Replies: 2
by dixitmuditk » Mon Dec 01, 2014 3:31 pm

2 Replies

9210 Views

Last post by dixitmuditk
Thu Dec 04, 2014 11:03 am
VASP visualization

Last post by pecher « Mon Nov 17, 2014 10:50 am
Replies: 1
by sislam » Thu Nov 06, 2014 12:39 am

1 Replies

8899 Views

Last post by pecher
Mon Nov 17, 2014 10:50 am
order of images in NEB calculations

Last post by graeme « Thu Nov 13, 2014 1:04 pm
Replies: 1
by MCV » Thu Nov 13, 2014 9:29 am

1 Replies

49629 Views

Last post by graeme
Thu Nov 13, 2014 1:04 pm
Dimer method, difficult system

Last post by pecher « Fri Nov 07, 2014 1:38 pm
Replies: 3
by pecher » Wed Oct 29, 2014 2:00 pm

3 Replies

11629 Views

Last post by pecher
Fri Nov 07, 2014 1:38 pm
ion jumps possibly spoil a dimer run?

Last post by perez « Thu Nov 06, 2014 1:41 pm
Replies: 2
by perez » Tue Nov 04, 2014 6:06 pm

2 Replies

8859 Views

Last post by perez
Thu Nov 06, 2014 1:41 pm
Reaction coordinates in NEB

Last post by rgarcia87 « Wed Nov 05, 2014 10:24 am
Replies: 4
by kambiz » Wed Mar 23, 2011 3:01 am

4 Replies

151601 Views

Last post by rgarcia87
Wed Nov 05, 2014 10:24 am
gamma point version

Last post by graeme « Wed Oct 22, 2014 5:56 pm
Replies: 3
by davide.tiana » Wed Oct 22, 2014 10:48 am

3 Replies

11271 Views

Last post by graeme
Wed Oct 22, 2014 5:56 pm
Finding barrier of diffusion on a flexible substrate

Last post by graeme « Fri Oct 03, 2014 12:08 pm
Replies: 1
by yeops » Fri Oct 03, 2014 9:33 am

1 Replies

81526 Views

Last post by graeme
Fri Oct 03, 2014 12:08 pm
ClNEB, TS becoming the anchor image

Last post by ravi.agarwal « Thu Oct 02, 2014 5:18 pm
Replies: 8
by ravi.agarwal » Sun Aug 17, 2014 8:35 pm

8 Replies

22678 Views

Last post by ravi.agarwal
Thu Oct 02, 2014 5:18 pm
newcomer: DIMER METHOD WITH VTST

Last post by graeme « Wed Oct 01, 2014 1:01 pm
Replies: 1
by perez » Wed Oct 01, 2014 10:13 am

1 Replies

7660 Views

Last post by graeme
Wed Oct 01, 2014 1:01 pm
Reference ???

Last post by graeme « Tue Sep 23, 2014 1:08 pm

by graeme » Tue Sep 23, 2014 1:08 pm

0 Replies

22482 Views

Last post by graeme
Tue Sep 23, 2014 1:08 pm
Errors of performing the dimer calculations

Last post by graeme « Tue Sep 23, 2014 1:05 pm
Replies: 1
by Jiang12 » Tue Sep 23, 2014 6:55 am

1 Replies

80104 Views

Last post by graeme
Tue Sep 23, 2014 1:05 pm
At which points are energies evaluated

Last post by markus « Mon Sep 22, 2014 9:39 am
Replies: 4
by markus » Sat Sep 20, 2014 2:19 pm

4 Replies

70842 Views

Last post by markus
Mon Sep 22, 2014 9:39 am
calculate the frequency of TS, vinyl alcohol to acetaldehyde

Last post by lihui « Sun Sep 21, 2014 5:47 am
Replies: 4
by lihui » Tue Sep 16, 2014 12:47 pm

4 Replies

114004 Views

Last post by lihui
Sun Sep 21, 2014 5:47 am
NEB vs CI-NEB differences

Last post by chrisH « Wed Sep 10, 2014 9:38 am
Replies: 2
by chrisH » Tue Sep 09, 2014 4:29 pm

2 Replies

14073 Views

Last post by chrisH
Wed Sep 10, 2014 9:38 am
Multiple saddle poin in CI NEB

Last post by graeme « Mon Sep 08, 2014 12:57 pm
Replies: 1
by manoj » Mon Sep 08, 2014 12:43 pm

1 Replies

7757 Views

Last post by graeme
Mon Sep 08, 2014 12:57 pm
Usage of split_dos, dosplot.pl for plotting total DOS

Last post by Suddha « Fri Sep 05, 2014 4:54 am
Replies: 3
by Suddha » Thu Sep 04, 2014 5:46 am

3 Replies

203178 Views

Last post by Suddha
Fri Sep 05, 2014 4:54 am
problem in nebbarrier.pl, nebspline.pl and doslplot.pl

Last post by xph « Mon Sep 01, 2014 6:21 pm
Replies: 4
by s.zarrini » Thu Aug 28, 2014 4:58 pm

4 Replies

317433 Views

Last post by xph
Mon Sep 01, 2014 6:21 pm
Structural Distortion during NEB run

Last post by psriv « Sun Aug 31, 2014 8:56 am

by psriv » Sun Aug 31, 2014 8:56 am

0 Replies

22706 Views

Last post by psriv
Sun Aug 31, 2014 8:56 am
Restarting a CI-NEB

Last post by s.zarrini « Tue Aug 26, 2014 3:09 pm
Replies: 3
by s.zarrini » Tue Aug 26, 2014 12:29 am

3 Replies

320803 Views

Last post by s.zarrini
Tue Aug 26, 2014 3:09 pm
Spin Porpoised NEB (Large asymmetrical barriers)

Last post by dixitmuditk « Mon Aug 25, 2014 1:01 pm
Replies: 2
by dixitmuditk » Mon Aug 25, 2014 11:35 am

2 Replies

9590 Views

Last post by dixitmuditk
Mon Aug 25, 2014 1:01 pm
Difference between cell and atom dominated path

Last post by graeme « Mon Aug 25, 2014 11:56 am
Replies: 1
by ashutama » Mon Aug 25, 2014 4:21 am

1 Replies

115200 Views

Last post by graeme
Mon Aug 25, 2014 11:56 am
The convergence problem of NEB

Last post by mishralu « Mon Aug 11, 2014 9:54 am
Replies: 8
by mwchang » Fri Jun 07, 2013 11:31 am

8 Replies

254416 Views

Last post by mishralu
Mon Aug 11, 2014 9:54 am
SSNEB is not converging

Last post by tanmoy « Sun Aug 03, 2014 4:32 pm
Replies: 8
by tanmoy » Mon Jul 28, 2014 3:29 pm

8 Replies

23608 Views

Last post by tanmoy
Sun Aug 03, 2014 4:32 pm
non linear interpolation for NEB???

Last post by stsh « Sat Jul 19, 2014 10:44 pm
Replies: 2
by stsh » Fri Jul 18, 2014 9:11 pm

2 Replies

129355 Views

Last post by stsh
Sat Jul 19, 2014 10:44 pm
nebmake.pl

Last post by stsh « Fri Jul 18, 2014 8:28 pm
Replies: 3
by stsh » Tue Jul 15, 2014 6:59 pm

3 Replies

162568 Views

Last post by stsh
Fri Jul 18, 2014 8:28 pm
Cannot generate movie.xyz

Last post by graeme « Wed Jul 16, 2014 8:49 pm
Replies: 1
by vitas » Wed Jul 16, 2014 7:04 am

1 Replies

12599 Views

Last post by graeme
Wed Jul 16, 2014 8:49 pm
NEB - final energy higher than penultimate image

Last post by graeme « Wed Jun 25, 2014 3:34 pm
Replies: 5
by darby91 » Wed Jun 18, 2014 3:25 pm

5 Replies

16194 Views

Last post by graeme
Wed Jun 25, 2014 3:34 pm
install error with new version

Last post by wc5879 « Wed Jun 25, 2014 3:05 am
Replies: 4
by jcconesa » Thu Jun 05, 2014 12:11 pm

4 Replies

259686 Views

Last post by wc5879
Wed Jun 25, 2014 3:05 am

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