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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

38224 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

89358 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
What is "modified" double nudging?

Last post by JohnTwedy « Sat Nov 28, 2020 12:36 pm
Replies: 19
by ehermes » Tue Dec 16, 2014 7:12 pm
1

2
19 Replies

9249 Views

Last post by JohnTwedy
Sat Nov 28, 2020 12:36 pm
SSNEB with only Z relaxtion?

Last post by graeme « Fri Nov 27, 2020 9:18 pm
Replies: 1
by zhifeng » Fri Nov 27, 2020 1:53 pm

1 Replies

9 Views

Last post by graeme
Fri Nov 27, 2020 9:18 pm
All zero forces in the neb.dat file

Last post by graeme « Wed Nov 25, 2020 6:24 pm
Replies: 5
by vasp0405 » Fri Nov 20, 2020 5:16 pm

5 Replies

76 Views

Last post by graeme
Wed Nov 25, 2020 6:24 pm
VASP-MD velocities and VACF

Last post by graeme « Thu Nov 12, 2020 9:24 pm
Replies: 15
by santana » Mon Jun 20, 2011 4:06 pm
1

2
15 Replies

26922 Views

Last post by graeme
Thu Nov 12, 2020 9:24 pm
SSNEB for 2D material

Last post by leiwy « Tue Nov 10, 2020 4:07 am
Replies: 5
by leiwy » Mon Nov 09, 2020 4:37 am

5 Replies

290 Views

Last post by leiwy
Tue Nov 10, 2020 4:07 am
Transition State Search for Spin polarization Calculations

Last post by zongtang « Fri Nov 06, 2020 3:05 am
Replies: 2
by zongtang » Wed Nov 04, 2020 7:26 pm

2 Replies

221 Views

Last post by zongtang
Fri Nov 06, 2020 3:05 am
Two imaginary vib modes for TS

Last post by kra268 « Tue Nov 03, 2020 8:52 pm
Replies: 3
by kra268 » Fri Oct 30, 2020 4:10 pm

3 Replies

298 Views

Last post by kra268
Tue Nov 03, 2020 8:52 pm
VASP 6.1.0 support

Last post by mh11 « Thu Oct 22, 2020 7:57 pm
Replies: 6
by shk11 » Fri May 22, 2020 8:09 am

6 Replies

4179 Views

Last post by mh11
Thu Oct 22, 2020 7:57 pm
How to view movie file generated by nebmovie.pl?

Last post by wc5879 « Thu Oct 22, 2020 4:13 pm
Replies: 4
by zhjj90 » Tue Oct 20, 2020 4:09 am

4 Replies

596 Views

Last post by wc5879
Thu Oct 22, 2020 4:13 pm
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

886 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

860 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

1697 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

1779 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

1128 Views

Last post by graeme
Sat Aug 29, 2020 2:39 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

1252 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

1172 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

1641 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

903 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

1885 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

10434 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
1

2
15 Replies

17317 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

4688 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

5362 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

3686 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

6303 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

5964 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

5609 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

3317 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

5668 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

3780 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

3236 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

4842 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

5817 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

4391 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

6537 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

7736 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

4004 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

4301 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

3774 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

4054 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

6101 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

8563 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

3506 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

7427 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

4389 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

4511 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

4046 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

6117 Views

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

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