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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

36199 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
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3
30 Replies

83175 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
how to check intrinsic reaction coordinate of optimized dimer method TS

Last post by graeme « Thu Sep 10, 2020 5:01 pm
Replies: 1
by kwang098 » Thu Sep 10, 2020 6:58 am

1 Replies

83 Views

Last post by graeme
Thu Sep 10, 2020 5:01 pm
Dosanalyze.pl script output question

Last post by eduard « Thu Sep 10, 2020 1:00 pm
Replies: 2
by eduard » Wed Sep 09, 2020 10:49 pm

2 Replies

82 Views

Last post by eduard
Thu Sep 10, 2020 1:00 pm
d-band center from doslanalyze.pl

Last post by ibrahim « Thu Sep 10, 2020 2:50 am
Replies: 4
by ibrahim » Mon Aug 31, 2020 3:48 pm

4 Replies

546 Views

Last post by ibrahim
Thu Sep 10, 2020 2:50 am
nebefs.pl Forces

Last post by Brendan « Sun Aug 30, 2020 3:06 pm
Replies: 6
by Brendan » Fri Aug 28, 2020 10:08 am

6 Replies

374 Views

Last post by Brendan
Sun Aug 30, 2020 3:06 pm
What is nebmovie.pl about?

Last post by graeme « Sat Aug 29, 2020 2:39 am
Replies: 3
by Brendan » Thu Aug 27, 2020 8:00 pm

3 Replies

239 Views

Last post by graeme
Sat Aug 29, 2020 2:39 am
VASP 6.1.0 support

Last post by graeme « Thu Aug 27, 2020 12:24 am
Replies: 5
by shk11 » Fri May 22, 2020 8:09 am

5 Replies

2311 Views

Last post by graeme
Thu Aug 27, 2020 12:24 am
vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

Last post by ravindra « Thu Aug 20, 2020 1:48 am
Replies: 3
by ravindra » Thu Aug 20, 2020 12:03 am

3 Replies

392 Views

Last post by ravindra
Thu Aug 20, 2020 1:48 am
Illegal division error while using dymmatrix.pl

Last post by celintesvara « Tue Aug 11, 2020 5:27 am
Replies: 2
by celintesvara » Sun Aug 09, 2020 12:57 pm

2 Replies

394 Views

Last post by celintesvara
Tue Aug 11, 2020 5:27 am
How to reinstate suspended license instantly?

Last post by sophiaillebela « Mon Aug 10, 2020 10:31 pm

by sophiaillebela » Mon Aug 10, 2020 10:31 pm

0 Replies

622 Views

Last post by sophiaillebela
Mon Aug 10, 2020 10:31 pm
Confusion about NEB calculation

Last post by graeme « Tue Aug 04, 2020 1:29 pm
Replies: 1
by nyShi » Tue Aug 04, 2020 1:12 pm

1 Replies

303 Views

Last post by graeme
Tue Aug 04, 2020 1:29 pm
CI-NEB forces are fluctuating and calculations cannot converge

Last post by youmukk « Tue Aug 04, 2020 4:02 am
Replies: 4
by youmukk » Wed Jul 29, 2020 6:05 am

4 Replies

736 Views

Last post by youmukk
Tue Aug 04, 2020 4:02 am
EDWAV error only when using VTST (VASP 5.4.1)

Last post by weiyidan « Fri Jul 31, 2020 7:11 am
Replies: 4
by arosen » Sun Jan 21, 2018 4:33 pm

4 Replies

9174 Views

Last post by weiyidan
Fri Jul 31, 2020 7:11 am
Problem in interpolation with nebmake.pl script

Last post by graeme « Mon Jul 20, 2020 12:27 pm
Replies: 15
by dwaipayan » Wed Nov 20, 2019 8:22 am
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2
15 Replies

13192 Views

Last post by graeme
Mon Jul 20, 2020 12:27 pm
DynamicMatrix_CH4

Last post by microomran « Sun May 24, 2020 1:10 pm
Replies: 4
by microomran » Sat May 23, 2020 11:10 am

4 Replies

3554 Views

Last post by microomran
Sun May 24, 2020 1:10 pm
double negative imaginary frequency after dimer run

Last post by sxd375 « Sun Mar 29, 2020 5:25 pm
Replies: 2
by sxd375 » Tue Feb 04, 2020 4:24 am

2 Replies

4598 Views

Last post by sxd375
Sun Mar 29, 2020 5:25 pm
from converged neb to dimer: ts goes away....

Last post by graeme « Fri Jan 31, 2020 3:56 pm
Replies: 2
by kai » Tue Jan 28, 2020 6:37 am

2 Replies

2950 Views

Last post by graeme
Fri Jan 31, 2020 3:56 pm
H2O drifting away during NEB

Last post by Soon Ho Kwon « Fri Jan 24, 2020 4:15 am
Replies: 6
by Soon Ho Kwon » Wed Jan 15, 2020 2:35 am

6 Replies

4882 Views

Last post by Soon Ho Kwon
Fri Jan 24, 2020 4:15 am
Vacancy migration frequency

Last post by graeme « Mon Dec 09, 2019 2:15 pm
Replies: 5
by Chaure » Sun Dec 08, 2019 4:33 pm

5 Replies

4779 Views

Last post by graeme
Mon Dec 09, 2019 2:15 pm
VTST compilation

Last post by graeme « Sat Dec 07, 2019 5:18 am
Replies: 3
by Chaure » Fri Dec 06, 2019 9:03 pm

3 Replies

4166 Views

Last post by graeme
Sat Dec 07, 2019 5:18 am
NEB Settings for materials with complex potential energy surfaces.

Last post by graeme « Wed Nov 27, 2019 7:43 pm
Replies: 1
by philippedavid » Wed Nov 27, 2019 5:16 am

1 Replies

2728 Views

Last post by graeme
Wed Nov 27, 2019 7:43 pm
dosanalyze.pl: DOS9 error

Last post by toni_salom « Mon Nov 25, 2019 12:45 pm
Replies: 6
by toni_salom » Thu Nov 21, 2019 7:13 pm

6 Replies

4261 Views

Last post by toni_salom
Mon Nov 25, 2019 12:45 pm
vef.py and vef.pl

Last post by ibrahim « Fri Nov 15, 2019 12:56 am
Replies: 2
by ibrahim » Thu Nov 14, 2019 7:15 am

2 Replies

3061 Views

Last post by ibrahim
Fri Nov 15, 2019 12:56 am
Unable to understand nebbarrier.pl result

Last post by graeme « Tue Nov 12, 2019 4:02 pm
Replies: 1
by vivek22 » Tue Nov 12, 2019 3:31 pm

1 Replies

2678 Views

Last post by graeme
Tue Nov 12, 2019 4:02 pm
Energetically lower transition state leads to nonphysical KRA

Last post by graeme « Thu Oct 17, 2019 5:52 pm
Replies: 3
by tanmoy1989 » Mon Oct 14, 2019 10:20 pm

3 Replies

3946 Views

Last post by graeme
Thu Oct 17, 2019 5:52 pm
CI-NEB not converging

Last post by graeme « Tue Oct 15, 2019 10:40 pm
Replies: 4
by ypochareddy » Thu Sep 26, 2019 1:40 am

4 Replies

4628 Views

Last post by graeme
Tue Oct 15, 2019 10:40 pm
Variable $NumDOS in doslplot.pl

Last post by graeme « Tue Oct 15, 2019 2:50 pm
Replies: 3
by mbaeker » Mon Oct 14, 2019 10:28 am

3 Replies

3490 Views

Last post by graeme
Tue Oct 15, 2019 2:50 pm
Strange problem with nebef.pl/nebspline.pl

Last post by alex.pozdev « Wed Oct 02, 2019 4:50 pm
Replies: 6
by alex.pozdev » Tue Oct 01, 2019 3:32 pm

6 Replies

5230 Views

Last post by alex.pozdev
Wed Oct 02, 2019 4:50 pm
Daily Deals: An Innovative Shopping Fashion That Valued For Money

Last post by graeme « Tue Sep 03, 2019 12:55 pm

by graeme » Tue Sep 03, 2019 12:55 pm

0 Replies

6746 Views

Last post by graeme
Tue Sep 03, 2019 12:55 pm
Can the VTST toolkit generate the Raman spectrum of a system?

Last post by naman_katyal « Mon Sep 02, 2019 3:41 am
Replies: 1
by jianmin » Mon Sep 02, 2019 12:46 am

1 Replies

3394 Views

Last post by naman_katyal
Mon Sep 02, 2019 3:41 am
Please append version numbers to tarballs

Last post by graeme « Fri Aug 30, 2019 9:01 pm
Replies: 2
by alidayvn » Fri Aug 30, 2019 4:13 am

2 Replies

3550 Views

Last post by graeme
Fri Aug 30, 2019 9:01 pm
Forces are not getting converged

Last post by graeme « Thu Aug 29, 2019 4:44 pm
Replies: 1
by priyanka » Thu Aug 29, 2019 3:35 pm

1 Replies

3221 Views

Last post by graeme
Thu Aug 29, 2019 4:44 pm
I have a questions when it comes to aKMC script.

Last post by graeme « Tue Aug 13, 2019 2:48 am
Replies: 1
by gkdlzm » Mon Aug 12, 2019 11:26 am

1 Replies

3471 Views

Last post by graeme
Tue Aug 13, 2019 2:48 am
CI-NEB: max force on atom vs TOTAL-FORCE

Last post by tranvt « Mon Aug 12, 2019 7:42 pm
Replies: 5
by tranvt » Thu Aug 08, 2019 1:29 pm

5 Replies

4861 Views

Last post by tranvt
Mon Aug 12, 2019 7:42 pm
Using NEB method with gas-phase species

Last post by graeme « Sun Aug 11, 2019 2:19 am

by graeme » Sun Aug 11, 2019 2:19 am

0 Replies

7573 Views

Last post by graeme
Sun Aug 11, 2019 2:19 am
special DOS

Last post by tranvt « Fri Aug 09, 2019 11:47 am
Replies: 1
by katiequinn » Fri Aug 09, 2019 3:39 am

1 Replies

2913 Views

Last post by tranvt
Fri Aug 09, 2019 11:47 am
Dimer calculation -consistent high torque

Last post by sxd375 « Thu Aug 08, 2019 4:29 pm
Replies: 7
by sxd375 » Sun Jul 28, 2019 2:17 pm

7 Replies

5922 Views

Last post by sxd375
Thu Aug 08, 2019 4:29 pm
cNEB Diverges in specific images

Last post by RonenKru « Fri Jul 26, 2019 12:17 pm
Replies: 2
by RonenKru » Sat Jul 13, 2019 1:07 pm

2 Replies

3606 Views

Last post by RonenKru
Fri Jul 26, 2019 12:17 pm
Forces are not minimized even after many steps during CINEB calculation

Last post by dhossain « Mon Jul 15, 2019 7:09 am
Replies: 2
by dhossain » Thu Jul 11, 2019 8:18 pm

2 Replies

3802 Views

Last post by dhossain
Mon Jul 15, 2019 7:09 am
Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Last post by graeme « Fri Jul 05, 2019 1:57 pm
Replies: 1
by huuanh2811 » Fri Jul 05, 2019 4:11 am

1 Replies

3483 Views

Last post by graeme
Fri Jul 05, 2019 1:57 pm
Cl-NEB calculation problem

Last post by graeme « Mon Jun 17, 2019 1:25 pm
Replies: 3
by wenqi » Mon Jun 17, 2019 6:33 am

3 Replies

5026 Views

Last post by graeme
Mon Jun 17, 2019 1:25 pm
copyright?

Last post by graeme « Sun Jun 02, 2019 2:43 pm
Replies: 1
by tg857181 » Sun Jun 02, 2019 1:51 pm

1 Replies

3299 Views

Last post by graeme
Sun Jun 02, 2019 2:43 pm
system very near to the ground state

Last post by mmg016 « Thu May 09, 2019 12:19 pm
Replies: 4
by mmg016 » Wed May 01, 2019 5:11 pm

4 Replies

5043 Views

Last post by mmg016
Thu May 09, 2019 12:19 pm
During a TS search, freeze the catalyst or not ?

Last post by jianmin « Tue Apr 30, 2019 7:09 am
Replies: 2
by jianmin » Sun Apr 28, 2019 2:30 am

2 Replies

4197 Views

Last post by jianmin
Tue Apr 30, 2019 7:09 am
how to avoid dimer search leading to TS with high barrier

Last post by graeme « Tue Apr 09, 2019 1:25 pm
Replies: 1
by licondam » Tue Apr 09, 2019 6:02 am

1 Replies

3785 Views

Last post by graeme
Tue Apr 09, 2019 1:25 pm
spin polarised calculation with HSE

Last post by tdh10 « Fri Apr 05, 2019 8:39 am

by tdh10 » Fri Apr 05, 2019 8:39 am

0 Replies

7168 Views

Last post by tdh10
Fri Apr 05, 2019 8:39 am
Error in Dynamical Matrix run

Last post by sinfire « Wed Apr 03, 2019 11:41 am
Replies: 1
by sinfire » Wed Apr 03, 2019 8:59 am

1 Replies

3468 Views

Last post by sinfire
Wed Apr 03, 2019 11:41 am
[DYNAMICAL MATRIX] Format of DISPLACECAR

Last post by graeme « Tue Apr 02, 2019 12:14 pm
Replies: 1
by sinfire » Tue Apr 02, 2019 4:39 am

1 Replies

3393 Views

Last post by graeme
Tue Apr 02, 2019 12:14 pm
negative d-band center

Last post by graeme « Sun Mar 17, 2019 4:10 pm
Replies: 1
by mmg016 » Sun Mar 17, 2019 7:05 am

1 Replies

3893 Views

Last post by graeme
Sun Mar 17, 2019 4:10 pm

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