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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

10763 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

4850 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

4718 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

5740 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

9716 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

9521 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

5956 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

6044 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

6666 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

12035 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

7275 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

7552 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

6781 Views

Last post by paspanin
Wed Sep 13, 2017 7:16 pm
Error reading item 'IOPT' from file INCAR.

Last post by mmg016 « Mon Sep 04, 2017 11:34 pm
Replies: 6
by mmg016 » Wed Aug 30, 2017 10:09 am

6 Replies

10348 Views

Last post by mmg016
Mon Sep 04, 2017 11:34 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

6001 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

5948 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

7312 Views

Last post by graeme
Sat Jul 29, 2017 2:01 am
Calculating entropy and ZPE before and after adsorption

Last post by graeme « Tue Jul 25, 2017 1:22 am
Replies: 3
by lexa » Mon Jul 24, 2017 6:14 am

3 Replies

8323 Views

Last post by graeme
Tue Jul 25, 2017 1:22 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

5991 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

6516 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

4286 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

13111 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

5904 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

6087 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

5825 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

4795 Views

Last post by graeme
Tue Jul 04, 2017 1:41 am
about dipole correction of slab model

Last post by Arindam Sannyal « Thu Jun 29, 2017 7:51 am
Replies: 2
by lgxyz » Tue Nov 23, 2010 5:48 am

2 Replies

11092 Views

Last post by Arindam Sannyal
Thu Jun 29, 2017 7:51 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

6168 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

14565 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

11742 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

4658 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

30743 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

16510 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

4755 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

6487 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

12095 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

7989 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

4725 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

6243 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

14300 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

13317 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

11498 Views

Last post by weiyidan
Thu Mar 09, 2017 3:01 am
Nudged Elastic Band Set up with B3LYP

Last post by gg33 « Tue Feb 21, 2017 9:57 pm
Replies: 4
by gg33 » Tue Feb 21, 2017 2:45 pm

4 Replies

8700 Views

Last post by gg33
Tue Feb 21, 2017 9:57 pm
Selecting initial and final structures in TSS

Last post by nhgowtham « Tue Feb 14, 2017 7:18 am

by nhgowtham » Tue Feb 14, 2017 7:18 am

0 Replies

13952 Views

Last post by nhgowtham
Tue Feb 14, 2017 7:18 am
fixing atomic position

Last post by hanieh « Mon Feb 06, 2017 9:56 am

by hanieh » Mon Feb 06, 2017 9:56 am

0 Replies

14124 Views

Last post by hanieh
Mon Feb 06, 2017 9:56 am
Bug in neb2lan.pl?

Last post by graeme « Thu Feb 02, 2017 4:40 pm
Replies: 1
by shk11 » Thu Feb 02, 2017 9:59 am

1 Replies

5079 Views

Last post by graeme
Thu Feb 02, 2017 4:40 pm
NEB Energy fluctuating without trend towards convergence

Last post by graeme « Fri Jan 27, 2017 4:17 pm
Replies: 8
by tp.joe » Fri Oct 07, 2016 10:05 am

8 Replies

13900 Views

Last post by graeme
Fri Jan 27, 2017 4:17 pm
Error - vtst and bader software

Last post by DebDune « Thu Jan 12, 2017 12:34 am
Replies: 1
by graeme » Thu Mar 03, 2016 3:03 pm

1 Replies

5233 Views

Last post by DebDune
Thu Jan 12, 2017 12:34 am
Restarting a dimer

Last post by graeme « Mon Jan 09, 2017 3:52 pm
Replies: 1
by dacaoyang2008 » Fri Jan 06, 2017 1:45 pm

1 Replies

5250 Views

Last post by graeme
Mon Jan 09, 2017 3:52 pm
clneb is not optimizng the force and structure

Last post by graeme « Wed Jan 04, 2017 1:01 am
Replies: 3
by yuml » Tue Jan 03, 2017 11:30 am

3 Replies

7820 Views

Last post by graeme
Wed Jan 04, 2017 1:01 am

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