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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

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

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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

13937 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

36626 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

35612 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

50507 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

32342 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

24470 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

27591 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

38863 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

16781 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

39169 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

9057 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

97154 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

24791 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

12188 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

11962 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

18036 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

81607 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

11532 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

15409 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

13300 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

20206 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

15289 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

21648 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

13421 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

11823 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

12064 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

13354 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

35412 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

12664 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

7915 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

100939 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

18283 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

12173 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

10310 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

9616 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

11842 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

93366 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

81236 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

8370 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

277989 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

30854 Views

Last post by hank
Thu May 04, 2017 4:02 pm
NEB force converge problem

Last post by graeme « Wed Apr 26, 2017 4:14 pm
Replies: 1
by woonghyeonPark » Wed Apr 26, 2017 6:25 am

1 Replies

9247 Views

Last post by graeme
Wed Apr 26, 2017 4:14 pm
the structure cannot converge

Last post by weiyidan « Tue Apr 25, 2017 9:42 am
Replies: 3
by weiyidan » Sun Apr 23, 2017 1:19 am

3 Replies

48847 Views

Last post by weiyidan
Tue Apr 25, 2017 9:42 am
all frequencies real in a dymmatrix calculation

Last post by mr.precog « Wed Apr 19, 2017 8:01 am
Replies: 9
by mr.precog » Thu Mar 30, 2017 10:40 am

9 Replies

23308 Views

Last post by mr.precog
Wed Apr 19, 2017 8:01 am
LBFGS Convergence Criterion

Last post by moore1 « Sun Apr 16, 2017 5:37 am
Replies: 3
by ucecmtd » Fri Feb 10, 2017 10:07 am

3 Replies

14067 Views

Last post by moore1
Sun Apr 16, 2017 5:37 am
Climbing Image NEB with Hartree Fock

Last post by graeme « Thu Apr 13, 2017 7:16 pm
Replies: 1
by gg33 » Thu Apr 13, 2017 5:21 pm

1 Replies

9241 Views

Last post by graeme
Thu Apr 13, 2017 7:16 pm
the dynmat job for the system has been killed

Last post by mirhosseini « Mon Apr 03, 2017 1:48 pm
Replies: 2
by mirhosseini » Sat Apr 01, 2017 6:35 pm

2 Replies

12095 Views

Last post by mirhosseini
Mon Apr 03, 2017 1:48 pm
how to choose parameter of prec

Last post by weiyidan « Sun Mar 19, 2017 3:12 am

by weiyidan » Sun Mar 19, 2017 3:12 am

0 Replies

103909 Views

Last post by weiyidan
Sun Mar 19, 2017 3:12 am
charged vacancy

Last post by weiyidan « Thu Mar 09, 2017 8:50 am

by weiyidan » Thu Mar 09, 2017 8:50 am

0 Replies

81175 Views

Last post by weiyidan
Thu Mar 09, 2017 8:50 am
Problems with charged vacancy

Last post by weiyidan « Thu Mar 09, 2017 3:01 am
Replies: 9
by weiyidan » Wed Mar 08, 2017 1:49 am

9 Replies

112748 Views

Last post by weiyidan
Thu Mar 09, 2017 3:01 am

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