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VTST 3.x code updates

Last post by graeme « Sat Mar 09, 2013 2:40 am
Replies: 11
by graeme » Mon Oct 01, 2012 11:25 pm

11 Replies

15994 Views

Last post by graeme
Sat Mar 09, 2013 2:40 am
VTST 2.x code updates

Last post by lcyin « Wed May 30, 2012 8:48 am
Replies: 30
by graeme » Sun Feb 25, 2007 4:16 pm
1

2

3
30 Replies

38125 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
Does there exist the limit of convergence

Last post by weiyidan « Fri Apr 20, 2018 2:22 am
Replies: 6
by weiyidan » Thu Apr 19, 2018 1:08 am

6 Replies

35 Views

Last post by weiyidan
Fri Apr 20, 2018 2:22 am
the system is in chaos

Last post by graeme « Mon Apr 09, 2018 12:21 pm
Replies: 8
by weiyidan » Tue Apr 03, 2018 2:11 am

8 Replies

221 Views

Last post by graeme
Mon Apr 09, 2018 12:21 pm
question about monopole correcton

Last post by weiyidan « Tue Apr 03, 2018 12:27 pm
Replies: 3
by weiyidan » Tue Aug 29, 2017 7:22 am

3 Replies

630 Views

Last post by weiyidan
Tue Apr 03, 2018 12:27 pm
curvature turns to positive value - dimer

Last post by graeme « Tue Mar 27, 2018 9:20 pm
Replies: 1
by sxd375 » Tue Mar 27, 2018 4:10 pm

1 Replies

137 Views

Last post by graeme
Tue Mar 27, 2018 9:20 pm
dimer method - deviate giving high forces

Last post by sxd375 « Wed Mar 21, 2018 3:06 pm
Replies: 11
by sxd375 » Tue Mar 06, 2018 1:10 am

11 Replies

605 Views

Last post by sxd375
Wed Mar 21, 2018 3:06 pm
NEB calculation

Last post by graeme « Wed Mar 21, 2018 3:04 pm
Replies: 3
by mmg016 » Thu Mar 15, 2018 11:08 am

3 Replies

283 Views

Last post by graeme
Wed Mar 21, 2018 3:04 pm
NEB Not Locating Transition Point

Last post by cswang « Mon Mar 12, 2018 5:53 pm
Replies: 3
by cswang » Sun Mar 04, 2018 2:28 am

3 Replies

327 Views

Last post by cswang
Mon Mar 12, 2018 5:53 pm
DIMER METHOD- Result Converged but Forces are High

Last post by graeme « Tue Mar 06, 2018 10:05 pm
Replies: 3
by skundu » Tue Mar 06, 2018 5:40 pm

3 Replies

229 Views

Last post by graeme
Tue Mar 06, 2018 10:05 pm
Problem on convergence

Last post by weiyidan « Sat Mar 03, 2018 11:19 am
Replies: 1
by weiyidan » Sat Mar 03, 2018 5:54 am

1 Replies

165 Views

Last post by weiyidan
Sat Mar 03, 2018 11:19 am
improved dimer method paramters tuning

Last post by sxd375 « Thu Mar 01, 2018 10:57 pm
Replies: 5
by sxd375 » Tue Feb 13, 2018 3:55 pm

5 Replies

372 Views

Last post by sxd375
Thu Mar 01, 2018 10:57 pm
Is there any document for the script

Last post by graeme « Thu Mar 01, 2018 9:42 pm
Replies: 1
by Zhiqiang Zhang » Thu Mar 01, 2018 8:51 pm

1 Replies

164 Views

Last post by graeme
Thu Mar 01, 2018 9:42 pm
NEB calculations get stuck

Last post by Zhiqiang Zhang « Thu Mar 01, 2018 3:50 pm

by Zhiqiang Zhang » Thu Mar 01, 2018 3:50 pm

0 Replies

273 Views

Last post by Zhiqiang Zhang
Thu Mar 01, 2018 3:50 pm
Dimer Convergence

Last post by graeme « Thu Mar 01, 2018 12:21 am
Replies: 3
by skundu » Wed Feb 28, 2018 10:26 pm

3 Replies

244 Views

Last post by graeme
Thu Mar 01, 2018 12:21 am
Thermochemistry from ASE for dynamic matrix calculations

Last post by mmg016 « Wed Feb 28, 2018 5:36 pm

by mmg016 » Wed Feb 28, 2018 5:36 pm

0 Replies

259 Views

Last post by mmg016
Wed Feb 28, 2018 5:36 pm
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

322 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

451 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

1312 Views

Last post by arosen
Fri Feb 09, 2018 10:50 pm
EDWAV error only when using VTST (VASP 5.4.1)

Last post by arosen « Mon Feb 05, 2018 4:14 am
Replies: 3
by arosen » Sun Jan 21, 2018 4:33 pm

3 Replies

487 Views

Last post by arosen
Mon Feb 05, 2018 4:14 am
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

887 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

355 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

460 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

4357 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

333 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

303 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

328 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

376 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

277 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

498 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

315 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

334 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

397 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

361 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

694 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

364 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

287 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

705 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

387 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

310 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

460 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

1059 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

936 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

404 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

426 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

684 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

5450 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

652 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

610 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

556 Views

Last post by paspanin
Wed Sep 13, 2017 7:16 pm

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