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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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VTST 2.x code updates

Last post by graeme « Sat Nov 09, 2024 9:18 pm
Replies: 31
by graeme » Sun Feb 25, 2007 4:16 pm
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31 Replies

944499 Views

Last post by graeme
Sat Nov 09, 2024 9:18 pm
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

274500 Views

Last post by graeme
Sat Mar 09, 2013 2:40 am
Regarding installation of VTST tools (6.x) version with VASP 6.4.3

Last post by avsnehith « Thu Nov 21, 2024 6:38 am

by avsnehith » Thu Nov 21, 2024 6:38 am

0 Replies

600 Views

Last post by avsnehith
Thu Nov 21, 2024 6:38 am
Installing VTST with VASP_6.4.3.

Last post by hajgato « Mon Nov 18, 2024 5:33 pm
Replies: 26
by sidd20111992 » Fri May 24, 2024 6:22 pm
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2
26 Replies

253604 Views

Last post by hajgato
Mon Nov 18, 2024 5:33 pm
How to Handle TS with Lower Imaginary Frequency than Preceding NEB Images?

Last post by nidhit « Sun Nov 17, 2024 6:51 pm
Replies: 4
by nidhit » Sat Nov 16, 2024 8:49 pm

4 Replies

7251 Views

Last post by nidhit
Sun Nov 17, 2024 6:51 pm
Bader analysis of quartz slab

Last post by graeme « Tue Oct 29, 2024 7:34 am
Replies: 1
by Leonardo2 » Sun Oct 27, 2024 11:26 am

1 Replies

28145 Views

Last post by graeme
Tue Oct 29, 2024 7:34 am
Two imaginary frequencies in the transition state in NEB

Last post by foucault3 « Mon Oct 14, 2024 7:55 pm

by foucault3 » Mon Oct 14, 2024 7:55 pm

0 Replies

26811 Views

Last post by foucault3
Mon Oct 14, 2024 7:55 pm
NEB Job Stuck at 84th Iteration Without Error - Assistance Needed

Last post by graeme « Tue Oct 08, 2024 6:58 pm
Replies: 15
by Trivanni Yadav » Sun Oct 06, 2024 6:21 pm
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15 Replies

321205 Views

Last post by graeme
Tue Oct 08, 2024 6:58 pm
Clarification on nebbarrier.pl vs. nebbarrierdist.pl and Distance Issues

Last post by Trivanni Yadav « Tue Sep 17, 2024 6:34 pm
Replies: 1
by Trivanni Yadav » Tue Sep 17, 2024 5:23 pm

1 Replies

65483 Views

Last post by Trivanni Yadav
Tue Sep 17, 2024 6:34 pm
VASP aborting ... with vasp.6.4.2+vtstcode6.4

Last post by graeme « Fri Jul 05, 2024 9:18 am
Replies: 6
by MCV » Mon Jul 01, 2024 1:30 pm

6 Replies

101138 Views

Last post by graeme
Fri Jul 05, 2024 9:18 am
Bug report for 6.3

Last post by graeme « Wed Jun 12, 2024 6:08 pm
Replies: 1
by Soon Ho Kwon » Fri Jun 07, 2024 11:56 pm

1 Replies

55542 Views

Last post by graeme
Wed Jun 12, 2024 6:08 pm
Comparison of CI-NEB and Dimer Methods for Transition State Localization

Last post by nidhit « Mon Jun 03, 2024 4:59 pm
Replies: 1
by nidhit » Mon Dec 04, 2023 12:10 pm

1 Replies

108197 Views

Last post by nidhit
Mon Jun 03, 2024 4:59 pm
NEB Compiling and Calculation Issue!

Last post by Trivanni Yadav « Fri May 17, 2024 2:27 am
Replies: 7
by Trivanni Yadav » Wed May 08, 2024 4:37 am

7 Replies

186188 Views

Last post by Trivanni Yadav
Fri May 17, 2024 2:27 am
How to creat supercells in GSSNEB

Last post by JXToronto « Mon Apr 08, 2024 12:10 am
Replies: 2
by JXToronto » Sat Mar 16, 2024 10:01 pm

2 Replies

84080 Views

Last post by JXToronto
Mon Apr 08, 2024 12:10 am
CI-NEB: Hubbard U term influences the result a lot.

Last post by yangxx « Tue Mar 19, 2024 9:22 pm

by yangxx » Tue Mar 19, 2024 9:22 pm

0 Replies

79219 Views

Last post by yangxx
Tue Mar 19, 2024 9:22 pm
VTST download

Last post by stefanopanta « Thu Mar 14, 2024 3:04 pm

by stefanopanta » Thu Mar 14, 2024 3:04 pm

0 Replies

73187 Views

Last post by stefanopanta
Thu Mar 14, 2024 3:04 pm
VASP-MD velocities and VACF

Last post by graeme « Mon Feb 26, 2024 8:19 pm
Replies: 21
by santana » Mon Jun 20, 2011 4:06 pm
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2
21 Replies

551940 Views

Last post by graeme
Mon Feb 26, 2024 8:19 pm
Cores for NEB

Last post by anirudhnk2 « Wed Feb 14, 2024 12:27 am
Replies: 2
by anirudhnk2 » Tue Feb 13, 2024 9:50 pm

2 Replies

62301 Views

Last post by anirudhnk2
Wed Feb 14, 2024 12:27 am
Force is not going below 0.1 eV/Å in my NEB calculation

Last post by riyazpu « Wed Feb 07, 2024 4:22 pm
Replies: 6
by riyazpu » Tue Feb 06, 2024 10:49 am

6 Replies

162249 Views

Last post by riyazpu
Wed Feb 07, 2024 4:22 pm
Error compiling vtstcode 6.4 for VASP 6.4.1

Last post by graeme « Thu Feb 01, 2024 12:51 am
Replies: 8
by anirudhnk2 » Tue Nov 21, 2023 5:53 pm

8 Replies

134237 Views

Last post by graeme
Thu Feb 01, 2024 12:51 am
No relaxation during CI-NEB calculation

Last post by yangxx « Tue Jan 30, 2024 2:17 am
Replies: 9
by yangxx » Sun Jan 28, 2024 7:01 pm

9 Replies

114084 Views

Last post by yangxx
Tue Jan 30, 2024 2:17 am
How to generate plot after nebspline

Last post by emapet « Mon Dec 04, 2023 11:05 am

by emapet » Mon Dec 04, 2023 11:05 am

0 Replies

81358 Views

Last post by emapet
Mon Dec 04, 2023 11:05 am
GSSNEB

Last post by JXToronto « Fri Nov 17, 2023 12:23 am
Replies: 2
by JXToronto » Thu Nov 16, 2023 2:07 pm

2 Replies

58109 Views

Last post by JXToronto
Fri Nov 17, 2023 12:23 am
Prefactor convergence

Last post by graeme « Thu Nov 16, 2023 12:51 am
Replies: 3
by jstimac » Wed Nov 08, 2023 6:42 am

3 Replies

60648 Views

Last post by graeme
Thu Nov 16, 2023 12:51 am
What does it mean "A" in the Reaction Coordinate axis.

Last post by graeme « Fri Nov 10, 2023 5:21 pm
Replies: 3
by Sam » Thu Nov 09, 2023 3:36 pm

3 Replies

116411 Views

Last post by graeme
Fri Nov 10, 2023 5:21 pm
Downloading vtst scripts

Last post by anirudhnk2 « Mon Oct 23, 2023 8:29 pm
Replies: 2
by anirudhnk2 » Mon Oct 23, 2023 12:36 am

2 Replies

58784 Views

Last post by anirudhnk2
Mon Oct 23, 2023 8:29 pm
nebmake.py error

Last post by pkluijtmans « Mon Oct 23, 2023 1:00 pm

by pkluijtmans » Mon Oct 23, 2023 1:00 pm

0 Replies

85545 Views

Last post by pkluijtmans
Mon Oct 23, 2023 1:00 pm
NEB/ neb.dat (wrong energies) + INTERNAL ERROR

Last post by gvinios « Mon Oct 23, 2023 11:16 am
Replies: 8
by gvinios » Mon Oct 09, 2023 4:55 am

8 Replies

113322 Views

Last post by gvinios
Mon Oct 23, 2023 11:16 am
Reaction Coordinates mean what?

Last post by graeme « Wed Oct 18, 2023 6:55 pm
Replies: 1
by Sam » Wed Oct 18, 2023 10:50 am

1 Replies

83389 Views

Last post by graeme
Wed Oct 18, 2023 6:55 pm
Check the Correctness of NEB Calculations

Last post by JJHuang « Tue Oct 17, 2023 6:09 pm
Replies: 2
by JJHuang » Thu Oct 12, 2023 4:21 pm

2 Replies

56498 Views

Last post by JJHuang
Tue Oct 17, 2023 6:09 pm
NEB JOB failing for MXene gas conversion pathway

Last post by graeme « Tue Oct 17, 2023 4:02 pm
Replies: 3
by ndsram » Mon Oct 16, 2023 6:22 pm

3 Replies

60404 Views

Last post by graeme
Tue Oct 17, 2023 4:02 pm
Errors compiling VTST tools 6.3 into Vasp 6.4.2

Last post by graeme « Mon Oct 16, 2023 2:34 pm
Replies: 3
by paulf » Tue Oct 10, 2023 8:20 am

3 Replies

62017 Views

Last post by graeme
Mon Oct 16, 2023 2:34 pm
non-linear interpolation

Last post by graeme « Mon Oct 09, 2023 5:09 pm
Replies: 3
by pkluijtmans » Mon Oct 09, 2023 2:19 pm

3 Replies

66502 Views

Last post by graeme
Mon Oct 09, 2023 5:09 pm
Negative energy. barrier

Last post by gvinios « Mon Oct 09, 2023 3:10 pm
Replies: 3
by anirudhnk2 » Sun Oct 08, 2023 5:44 pm

3 Replies

77478 Views

Last post by gvinios
Mon Oct 09, 2023 3:10 pm
NEB calculations with spin

Last post by ulashneha « Fri Oct 06, 2023 9:39 am
Replies: 2
by wkq » Mon Jun 26, 2023 8:15 am

2 Replies

107970 Views

Last post by ulashneha
Fri Oct 06, 2023 9:39 am
Combining two neb paths into one

Last post by graeme « Tue Oct 03, 2023 11:42 pm
Replies: 1
by anirudhnk » Tue Oct 03, 2023 12:07 am

1 Replies

67806 Views

Last post by graeme
Tue Oct 03, 2023 11:42 pm
NEB calculation between previously converged images.

Last post by emguilla « Fri Sep 22, 2023 5:26 pm
Replies: 2
by emguilla » Thu Sep 21, 2023 8:32 pm

2 Replies

52400 Views

Last post by emguilla
Fri Sep 22, 2023 5:26 pm
spline

Last post by graeme « Mon Sep 11, 2023 1:02 pm
Replies: 1
by ibrahim » Mon Sep 11, 2023 12:21 am

1 Replies

79403 Views

Last post by graeme
Mon Sep 11, 2023 1:02 pm
NEB CONVERGENCE Not achieved (NSW=1000) and Internal Error with VASP 6.4

Last post by naman_katyal « Thu Aug 31, 2023 6:48 pm
Replies: 1
by mjakhar » Sat Jul 15, 2023 4:15 am

1 Replies

75998 Views

Last post by naman_katyal
Thu Aug 31, 2023 6:48 pm
NEB convergence problem

Last post by graeme « Tue Aug 29, 2023 4:36 pm
Replies: 3
by poonamsharma » Mon Jun 26, 2023 4:38 pm

3 Replies

50254 Views

Last post by graeme
Tue Aug 29, 2023 4:36 pm
What vtstcode whould work with vasp6.2.1?

Last post by graeme « Thu Aug 24, 2023 5:19 pm
Replies: 5
by Soon Ho Kwon » Sat Aug 19, 2023 10:43 pm

5 Replies

107039 Views

Last post by graeme
Thu Aug 24, 2023 5:19 pm
ZPE corrected Energy barrier calculations

Last post by graeme « Tue Aug 22, 2023 1:07 pm
Replies: 1
by flake » Tue Aug 22, 2023 9:15 am

1 Replies

43408 Views

Last post by graeme
Tue Aug 22, 2023 1:07 pm
CI-NEB

Last post by graeme « Fri Aug 18, 2023 6:49 pm
Replies: 1
by ibrahim » Fri Aug 18, 2023 6:31 pm

1 Replies

81438 Views

Last post by graeme
Fri Aug 18, 2023 6:49 pm
Error Compiling VTSTCODE for VASP 6.3.2 (No rule to make target `bfgs.f90', needed by `bfgs.o')

Last post by Sam « Sun Aug 06, 2023 5:13 am
Replies: 2
by Sam » Sat Aug 05, 2023 3:01 am

2 Replies

100523 Views

Last post by Sam
Sun Aug 06, 2023 5:13 am
How to integrate CHGCAR values in Z-direction of a cell?

Last post by graeme « Sat Aug 05, 2023 3:08 pm
Replies: 1
by skm » Wed Aug 02, 2023 7:48 am

1 Replies

71180 Views

Last post by graeme
Sat Aug 05, 2023 3:08 pm
Error with nebmovie.pl script

Last post by graeme « Tue Aug 01, 2023 3:40 pm
Replies: 1
by anirudhnk » Mon Jul 31, 2023 5:44 pm

1 Replies

67919 Views

Last post by graeme
Tue Aug 01, 2023 3:40 pm
Movies in .xyz format

Last post by anirudhnk « Wed Jul 26, 2023 9:34 pm
Replies: 9
by anirudhnk » Thu Jan 26, 2023 7:21 pm

9 Replies

175561 Views

Last post by anirudhnk
Wed Jul 26, 2023 9:34 pm
NEB convergence problems

Last post by Aiden83 « Mon Jul 10, 2023 9:33 am
Replies: 3
by Aiden83 » Mon Jun 12, 2023 8:32 am

3 Replies

56596 Views

Last post by Aiden83
Mon Jul 10, 2023 9:33 am
While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'

Last post by graeme « Fri Jun 23, 2023 3:15 pm
Replies: 1
by Deepak_Arumugam » Fri Jun 23, 2023 7:14 am

1 Replies

52334 Views

Last post by graeme
Fri Jun 23, 2023 3:15 pm
Estimated opinion on the simulation results

Last post by Supracrystal « Wed Jun 21, 2023 2:41 pm
Replies: 2
by Supracrystal » Wed Jun 21, 2023 2:25 pm

2 Replies

66075 Views

Last post by Supracrystal
Wed Jun 21, 2023 2:41 pm

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