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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

150196 Views

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

Topics

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CO Oxidation NEB Help - Jobs won't converge

Last post by cswang « Tue Feb 27, 2018 3:56 am
Replies: 7
by cswang » Tue Feb 20, 2018 3:39 am

7 Replies

30568 Views

Last post by cswang
Tue Feb 27, 2018 3:56 am
NEB jobs donot converge

Last post by graeme « Fri Feb 23, 2018 3:51 pm
Replies: 11
by sxd375 » Wed Feb 21, 2018 8:09 pm

11 Replies

33706 Views

Last post by graeme
Fri Feb 23, 2018 3:51 pm
Dimer Method: High Torque When Restarting

Last post by arosen « Fri Feb 09, 2018 10:50 pm
Replies: 11
by dimer_user » Thu Nov 10, 2016 9:17 pm

11 Replies

511699 Views

Last post by arosen
Fri Feb 09, 2018 10:50 pm
NEB vasp calculation - error generating images

Last post by bijoytk « Sun Feb 04, 2018 3:57 am
Replies: 5
by dzhang » Wed Aug 09, 2017 4:46 pm

5 Replies

19797 Views

Last post by bijoytk
Sun Feb 04, 2018 3:57 am
fix atomic position

Last post by arosen « Tue Jan 30, 2018 4:12 am
Replies: 3
by MaxScott » Wed Jan 03, 2018 8:09 pm

3 Replies

230928 Views

Last post by arosen
Tue Jan 30, 2018 4:12 am
Be confused during the stacking fault energy calculation

Last post by zyang « Sat Jan 27, 2018 5:54 am

by zyang » Sat Jan 27, 2018 5:54 am

0 Replies

243426 Views

Last post by zyang
Sat Jan 27, 2018 5:54 am
Questions about “chgdiff.pl CHGCAR1 CHGCAR2”

Last post by graeme « Thu Jan 18, 2018 1:12 pm
Replies: 3
by Jiang12 » Thu Jun 05, 2014 7:29 am

3 Replies

134592 Views

Last post by graeme
Thu Jan 18, 2018 1:12 pm
Optimizers for volume relaxations

Last post by arosen « Wed Jan 10, 2018 5:34 pm
Replies: 2
by arosen » Wed Jan 10, 2018 2:57 am

2 Replies

157257 Views

Last post by arosen
Wed Jan 10, 2018 5:34 pm
wrong mep.eps

Last post by mmg016 « Mon Jan 08, 2018 10:15 am
Replies: 2
by mmg016 » Sun Jan 07, 2018 7:15 pm

2 Replies

28603 Views

Last post by mmg016
Mon Jan 08, 2018 10:15 am
diffusion coefficient

Last post by graeme « Fri Jan 05, 2018 9:45 pm
Replies: 3
by zsoltrak » Fri Jan 05, 2018 5:51 pm

3 Replies

15615 Views

Last post by graeme
Fri Jan 05, 2018 9:45 pm
Identifying normal modes without DISPLACECAR

Last post by MaxScott « Wed Jan 03, 2018 8:07 pm
Replies: 1
by meb7pz » Thu Sep 14, 2017 12:35 am

1 Replies

141686 Views

Last post by MaxScott
Wed Jan 03, 2018 8:07 pm
The system donot converge

Last post by weiyidan « Tue Jan 02, 2018 1:55 pm
Replies: 1
by weiyidan » Mon Jan 01, 2018 1:52 pm

1 Replies

139758 Views

Last post by weiyidan
Tue Jan 02, 2018 1:55 pm
NEB -> CI-NEB -> Dimer (forces continually increasing)

Last post by arosen « Mon Dec 18, 2017 7:35 am
Replies: 3
by arosen » Wed Dec 13, 2017 10:51 pm

3 Replies

192388 Views

Last post by arosen
Mon Dec 18, 2017 7:35 am
Using NEB method with gas-phase species

Last post by graeme « Mon Dec 11, 2017 9:35 pm
Replies: 1
by arosen » Mon Dec 11, 2017 8:53 pm

1 Replies

126910 Views

Last post by graeme
Mon Dec 11, 2017 9:35 pm
about the use of nebconvergence.pl

Last post by graeme « Wed Dec 06, 2017 2:31 pm
Replies: 1
by hakuna » Wed Dec 06, 2017 9:53 am

1 Replies

86306 Views

Last post by graeme
Wed Dec 06, 2017 2:31 pm
cNEN convergence problem

Last post by hakuna « Wed Dec 06, 2017 7:44 am
Replies: 2
by hakuna » Mon Dec 04, 2017 4:15 am

2 Replies

104766 Views

Last post by hakuna
Wed Dec 06, 2017 7:44 am
TS from dimer method - making sure it connects reactant/product

Last post by arosen « Tue Dec 05, 2017 7:54 pm
Replies: 2
by arosen » Tue Dec 05, 2017 4:48 pm

2 Replies

157695 Views

Last post by arosen
Tue Dec 05, 2017 7:54 pm
The abnormal and negative NEB energy profile

Last post by randome « Tue Dec 05, 2017 7:45 am
Replies: 4
by randome » Sat Dec 02, 2017 9:09 am

4 Replies

19150 Views

Last post by randome
Tue Dec 05, 2017 7:45 am
Handling early vs. late TS with NEB methods

Last post by arosen « Fri Dec 01, 2017 5:20 pm
Replies: 2
by arosen » Thu Nov 30, 2017 8:40 pm

2 Replies

158832 Views

Last post by arosen
Fri Dec 01, 2017 5:20 pm
When I put in nebresults.pl I got a negative fig..

Last post by graeme « Thu Nov 30, 2017 8:48 pm
Replies: 1
by lukewithyou » Thu Nov 30, 2017 2:16 pm

1 Replies

10335 Views

Last post by graeme
Thu Nov 30, 2017 8:48 pm
Problem with convergence

Last post by weiyidan « Fri Nov 10, 2017 1:52 am
Replies: 9
by weiyidan » Wed Nov 08, 2017 5:56 am

9 Replies

417621 Views

Last post by weiyidan
Fri Nov 10, 2017 1:52 am
AKMC_config

Last post by graeme « Wed Oct 25, 2017 12:19 pm
Replies: 1
by ban123 » Wed Oct 25, 2017 10:33 am

1 Replies

95334 Views

Last post by graeme
Wed Oct 25, 2017 12:19 pm
DIMER run stops updating abruptly

Last post by graeme « Wed Oct 18, 2017 3:19 pm
Replies: 1
by mmg016 » Wed Oct 18, 2017 2:01 pm

1 Replies

23625 Views

Last post by graeme
Wed Oct 18, 2017 3:19 pm
Something mistake on vasp

Last post by lukewithyou « Sun Oct 15, 2017 2:12 am
Replies: 2
by lukewithyou » Sat Oct 14, 2017 3:17 am

2 Replies

13479 Views

Last post by lukewithyou
Sun Oct 15, 2017 2:12 am
Don't have mep.eps when I use nebresults.pl

Last post by lukewithyou « Tue Oct 10, 2017 8:49 am
Replies: 6
by lukewithyou » Mon Oct 09, 2017 2:20 pm

6 Replies

20863 Views

Last post by lukewithyou
Tue Oct 10, 2017 8:49 am
the structure does not converge

Last post by weiyidan « Mon Oct 09, 2017 2:08 am
Replies: 7
by weiyidan » Thu Aug 03, 2017 1:16 am

7 Replies

346418 Views

Last post by weiyidan
Mon Oct 09, 2017 2:08 am
Files do not have the same number of eigenvalues!

Last post by graeme « Sun Oct 08, 2017 11:23 pm
Replies: 3
by qingboyuhen » Sun Oct 08, 2017 10:09 pm

3 Replies

13228 Views

Last post by graeme
Sun Oct 08, 2017 11:23 pm
Dimer run converging to the initial state

Last post by mmg016 « Tue Oct 03, 2017 7:11 pm
Replies: 2
by mmg016 » Mon Oct 02, 2017 9:56 pm

2 Replies

31655 Views

Last post by mmg016
Tue Oct 03, 2017 7:11 pm
d-band center of Cu is wrong

Last post by voz5005 « Wed Sep 27, 2017 3:24 am
Replies: 2
by voz5005 » Tue Sep 26, 2017 7:19 pm

2 Replies

14789 Views

Last post by voz5005
Wed Sep 27, 2017 3:24 am
How to calculate dipole matrix element in VASP

Last post by zhibin « Wed Sep 20, 2017 1:17 am
Replies: 2
by elzaf » Sat Jun 13, 2015 8:05 am

2 Replies

21587 Views

Last post by zhibin
Wed Sep 20, 2017 1:17 am
NEB Convergence - forces not going down

Last post by graeme « Sat Sep 16, 2017 10:44 pm
Replies: 3
by mmg016 » Fri Sep 15, 2017 6:38 pm

3 Replies

22603 Views

Last post by graeme
Sat Sep 16, 2017 10:44 pm
finding multiple saddle points in one run

Last post by hakuna « Fri Sep 15, 2017 4:20 am
Replies: 4
by hakuna » Tue Sep 12, 2017 4:00 am

4 Replies

84084 Views

Last post by hakuna
Fri Sep 15, 2017 4:20 am
Unfinished dynamical matrix calculation

Last post by paspanin « Wed Sep 13, 2017 7:16 pm
Replies: 4
by paspanin » Wed Sep 13, 2017 8:28 am

4 Replies

15571 Views

Last post by paspanin
Wed Sep 13, 2017 7:16 pm
NEB calc won't converge with VASP minimizers, fails with VTST

Last post by olderandcolder « Sun Sep 03, 2017 9:54 am
Replies: 2
by olderandcolder » Sat Sep 02, 2017 9:50 am

2 Replies

13683 Views

Last post by olderandcolder
Sun Sep 03, 2017 9:54 am
NEB calc doesn't stop when convergence reached,

Last post by graeme « Wed Aug 09, 2017 2:01 pm
Replies: 3
by olderandcolder » Wed Aug 02, 2017 9:29 am

3 Replies

14216 Views

Last post by graeme
Wed Aug 09, 2017 2:01 pm
reached required accuracy - stopping

Last post by graeme « Sat Jul 29, 2017 2:01 am
Replies: 1
by mmg016 » Fri Jul 28, 2017 9:33 pm

1 Replies

18481 Views

Last post by graeme
Sat Jul 29, 2017 2:01 am
Restarting Jobs for LBFGS optimizers

Last post by sidd20111992 « Tue Jul 18, 2017 1:24 pm
Replies: 2
by sidd20111992 » Mon Jul 17, 2017 1:42 pm

2 Replies

118746 Views

Last post by sidd20111992
Tue Jul 18, 2017 1:24 pm
Rate constant calculation - electronic energy barrier or Gibbs energy barrier?

Last post by pecher « Tue Jul 18, 2017 9:29 am
Replies: 2
by pecher » Tue May 30, 2017 10:14 am

2 Replies

14550 Views

Last post by pecher
Tue Jul 18, 2017 9:29 am
Adsorbed atoms moving inside the metallic slab

Last post by graeme « Fri Jul 14, 2017 1:48 pm
Replies: 1
by thangtamfive » Thu Jul 13, 2017 4:58 pm

1 Replies

9162 Views

Last post by graeme
Fri Jul 14, 2017 1:48 pm
maybe the linux system is miles away

Last post by hakuna « Wed Jul 12, 2017 12:04 pm

by hakuna » Wed Jul 12, 2017 12:04 pm

0 Replies

176717 Views

Last post by hakuna
Wed Jul 12, 2017 12:04 pm
including the VTST code into the new version of VASP

Last post by hakuna « Wed Jul 12, 2017 11:55 am
Replies: 2
by hakuna » Wed Jul 05, 2017 12:08 pm

2 Replies

64859 Views

Last post by hakuna
Wed Jul 12, 2017 11:55 am
OUTCAR from LCLIMB=TRUE

Last post by mmg016 « Thu Jul 06, 2017 3:12 am
Replies: 2
by mmg016 » Wed Jul 05, 2017 8:10 pm

2 Replies

18412 Views

Last post by mmg016
Thu Jul 06, 2017 3:12 am
Number of images

Last post by graeme « Wed Jul 05, 2017 3:14 pm
Replies: 1
by quanghieu » Wed Jul 05, 2017 6:31 am

1 Replies

11613 Views

Last post by graeme
Wed Jul 05, 2017 3:14 pm
ZPE and QTE corrections to NEB

Last post by graeme « Tue Jul 04, 2017 1:41 am
Replies: 1
by Abdus » Mon Jul 03, 2017 8:49 am

1 Replies

10860 Views

Last post by graeme
Tue Jul 04, 2017 1:41 am
about the determination of the transition state

Last post by Math.Dav « Wed Jun 28, 2017 10:17 am
Replies: 2
by Math.Dav » Fri Jun 23, 2017 1:05 pm

2 Replies

13335 Views

Last post by Math.Dav
Wed Jun 28, 2017 10:17 am
which vtstcode version for vasp-4.6

Last post by roudgar « Mon Jun 26, 2017 5:41 pm

by roudgar » Mon Jun 26, 2017 5:41 pm

0 Replies

98597 Views

Last post by roudgar
Mon Jun 26, 2017 5:41 pm
Debuging stuck jobs for LBFGS solver

Last post by sidd20111992 « Thu May 25, 2017 7:47 pm
Replies: 9
by sidd20111992 » Sat May 20, 2017 5:42 pm

9 Replies

286486 Views

Last post by sidd20111992
Thu May 25, 2017 7:47 pm
Problem with convergence

Last post by graeme « Thu May 18, 2017 5:59 pm
Replies: 1
by shs28 » Thu May 18, 2017 2:57 pm

1 Replies

9631 Views

Last post by graeme
Thu May 18, 2017 5:59 pm
trouble in converge

Last post by graeme « Sat May 13, 2017 1:47 pm
Replies: 25
by weiyidan » Thu Mar 02, 2017 8:26 am
1

2
25 Replies

1221787 Views

Last post by graeme
Sat May 13, 2017 1:47 pm
Does number of images matter?

Last post by hank « Thu May 04, 2017 4:02 pm
Replies: 13
by hank » Sun Apr 09, 2017 3:06 pm

13 Replies

43096 Views

Last post by hank
Thu May 04, 2017 4:02 pm

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