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to prepare the MODECAR for a bond rotation TS

Last post by hakuna « Thu Jul 05, 2018 12:39 pm
Replies: 2
by hakuna » Wed Jul 04, 2018 10:25 am

2 Replies

9134 Views

Last post by hakuna
Thu Jul 05, 2018 12:39 pm
neb/cineb calculation problem

Last post by graeme « Fri Jun 29, 2018 2:55 pm
Replies: 3
by zhang » Sun Jun 17, 2018 12:58 pm

3 Replies

9883 Views

Last post by graeme
Fri Jun 29, 2018 2:55 pm
NEB with VASP vdw correction

Last post by graeme « Wed Jun 27, 2018 8:24 pm
Replies: 1
by bzhangmse » Wed Jun 27, 2018 5:41 pm

1 Replies

7236 Views

Last post by graeme
Wed Jun 27, 2018 8:24 pm
Building the VTST code into VASP 5.4.4

Last post by graeme « Wed Jun 13, 2018 2:04 pm
Replies: 1
by woodlander » Wed Jun 13, 2018 6:17 am

1 Replies

9770 Views

Last post by graeme
Wed Jun 13, 2018 2:04 pm
Dynamical Matrix Calculation Issue

Last post by graeme « Thu Jun 07, 2018 3:01 am
Replies: 1
by meb7pz » Wed Jun 06, 2018 8:04 pm

1 Replies

7101 Views

Last post by graeme
Thu Jun 07, 2018 3:01 am
Perl script "vfin.pl" results in empty "Output" directory

Last post by graeme « Thu Jun 07, 2018 2:58 am
Replies: 1
by meb7pz » Wed Jun 06, 2018 5:09 pm

1 Replies

7053 Views

Last post by graeme
Thu Jun 07, 2018 2:58 am
Improved force reversed method

Last post by mmg016 « Sun Jun 03, 2018 10:15 pm

by mmg016 » Sun Jun 03, 2018 10:15 pm

0 Replies

15486 Views

Last post by mmg016
Sun Jun 03, 2018 10:15 pm
NEB calculation problem

Last post by graeme « Sat Jun 02, 2018 12:39 am
Replies: 1
by ali7 » Fri Jun 01, 2018 1:41 pm

1 Replies

7139 Views

Last post by graeme
Sat Jun 02, 2018 12:39 am
effective mass calculation using band structure

Last post by graeme « Wed May 30, 2018 3:28 am
Replies: 1
by mbhatt541 » Wed May 30, 2018 1:27 am

1 Replies

7272 Views

Last post by graeme
Wed May 30, 2018 3:28 am
Problem in interpolation using nebmake.pl

Last post by mbhatt541 « Sun May 27, 2018 11:49 am
Replies: 2
by mbhatt541 » Mon May 21, 2018 2:03 am

2 Replies

8635 Views

Last post by mbhatt541
Sun May 27, 2018 11:49 am
Band gap script for Hybrid functional

Last post by santhanamoorthi « Fri May 25, 2018 3:37 am

by santhanamoorthi » Fri May 25, 2018 3:37 am

0 Replies

15023 Views

Last post by santhanamoorthi
Fri May 25, 2018 3:37 am
Images keep moving up to higher energies and forces

Last post by ooter « Wed May 23, 2018 5:52 pm

by ooter » Wed May 23, 2018 5:52 pm

0 Replies

14211 Views

Last post by ooter
Wed May 23, 2018 5:52 pm
Dimer method using IOPT 1 breaks the adsorbate molecule

Last post by sxd375 « Sun May 06, 2018 5:01 pm

by sxd375 » Sun May 06, 2018 5:01 pm

0 Replies

15071 Views

Last post by sxd375
Sun May 06, 2018 5:01 pm
Reference files for a successful NEB calculation

Last post by Ricardo_R_JR « Fri May 04, 2018 3:47 pm
Replies: 4
by Ricardo_R_JR » Sat Apr 28, 2018 7:18 pm

4 Replies

9316 Views

Last post by Ricardo_R_JR
Fri May 04, 2018 3:47 pm
geometric Reoptimise Transition state with original KPOINTS after dimer/NEB

Last post by graeme « Fri May 04, 2018 12:11 pm
Replies: 3
by sxd375 » Thu May 03, 2018 5:42 pm

3 Replies

8053 Views

Last post by graeme
Fri May 04, 2018 12:11 pm
All atoms drift during dimer calculation

Last post by arosen « Thu May 03, 2018 4:12 am
Replies: 2
by arosen » Mon Apr 30, 2018 2:56 pm

2 Replies

7051 Views

Last post by arosen
Thu May 03, 2018 4:12 am
curvature turns to positive value - dimer

Last post by Claunch « Mon Apr 23, 2018 10:18 am
Replies: 2
by sxd375 » Tue Mar 27, 2018 4:10 pm

2 Replies

7873 Views

Last post by Claunch
Mon Apr 23, 2018 10:18 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

11196 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

14064 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

9397 Views

Last post by weiyidan
Tue Apr 03, 2018 12:27 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

17425 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

8530 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

9103 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

7986 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

6036 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

10107 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

5908 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

14678 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

7978 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

13828 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

12962 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

15398 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

21052 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

10177 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

9032 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

14583 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

17546 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

7345 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

7177 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

7756 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

6595 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

5937 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

8492 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

5665 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

6219 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

6023 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

5042 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

8500 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

5240 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

4576 Views

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

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