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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

0 Replies

50061 Views

Last post by graeme
Wed Jul 10, 2024 11:44 am

Topics

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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

22221 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

83506 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

14737 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

14452 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

17004 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

14875 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

20641 Views

Last post by alex.pozdev
Wed Oct 02, 2019 4:50 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

73595 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

14534 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

12983 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

11931 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

21553 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

94724 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

11636 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

25856 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

13324 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

12884 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

by graeme » Fri Jul 05, 2019 1:57 pm

0 Replies

69264 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

16863 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

10927 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

21317 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

79699 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

10618 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

97396 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

11366 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

11094 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

15376 Views

Last post by graeme
Sun Mar 17, 2019 4:10 pm
Dimer method vs NEB

Last post by graeme « Wed Mar 06, 2019 3:33 pm
Replies: 1
by lexa » Wed Mar 06, 2019 8:54 am

1 Replies

39767 Views

Last post by graeme
Wed Mar 06, 2019 3:33 pm
NEB calculation seems to be tremendously slow

Last post by graeme « Thu Feb 21, 2019 1:21 pm
Replies: 1
by Rainbow » Thu Feb 21, 2019 1:05 pm

1 Replies

11776 Views

Last post by graeme
Thu Feb 21, 2019 1:21 pm
Increasing K Points of Saddle Image from CINEB with Dimer Method

Last post by graeme « Thu Dec 20, 2018 9:17 pm
Replies: 1
by cgroome » Wed Dec 19, 2018 4:45 am

1 Replies

15159 Views

Last post by graeme
Thu Dec 20, 2018 9:17 pm
bond-boost method

Last post by LukeGu11 « Thu Dec 20, 2018 5:06 am
Replies: 2
by LukeGu11 » Thu Dec 20, 2018 2:45 am

2 Replies

15018 Views

Last post by LukeGu11
Thu Dec 20, 2018 5:06 am
SSNEB failed

Last post by ColinDCG « Sat Dec 15, 2018 3:17 am
Replies: 2
by ColinDCG » Thu Dec 13, 2018 1:06 am

2 Replies

19172 Views

Last post by ColinDCG
Sat Dec 15, 2018 3:17 am
Should ICHAIN must set to use VTSTTOOLS?

Last post by ColinDCG « Thu Dec 06, 2018 3:16 am
Replies: 2
by ColinDCG » Thu Nov 29, 2018 9:08 am

2 Replies

24486 Views

Last post by ColinDCG
Thu Dec 06, 2018 3:16 am
Vinyard formula in Arrhenius Eq. dymprefactor.pl

Last post by graeme « Mon Dec 03, 2018 5:58 pm
Replies: 3
by microomran » Mon Dec 03, 2018 1:46 pm

3 Replies

113472 Views

Last post by graeme
Mon Dec 03, 2018 5:58 pm
Hydrogen association dynamic matrix

Last post by microomran « Mon Dec 03, 2018 1:17 pm
Replies: 7
by microomran » Fri Nov 23, 2018 8:54 pm

7 Replies

184725 Views

Last post by microomran
Mon Dec 03, 2018 1:17 pm
Convergence Problem

Last post by weiyidan « Mon Dec 03, 2018 9:11 am
Replies: 3
by weiyidan » Fri Nov 30, 2018 1:33 pm

3 Replies

128100 Views

Last post by weiyidan
Mon Dec 03, 2018 9:11 am
no TS found when the cNEB is over

Last post by graeme « Fri Nov 30, 2018 4:05 am
Replies: 7
by hakuna » Wed Nov 21, 2018 8:01 am

7 Replies

105838 Views

Last post by graeme
Fri Nov 30, 2018 4:05 am
force is always zero when running nebef.pl

Last post by graeme « Thu Nov 22, 2018 4:05 am
Replies: 1
by hariharan » Wed Nov 21, 2018 11:22 pm

1 Replies

14141 Views

Last post by graeme
Thu Nov 22, 2018 4:05 am
Missing "At_d" and "W_pv" in PBE_54

Last post by graeme « Wed Nov 21, 2018 7:18 pm
Replies: 1
by Hanmei_Tang » Wed Nov 21, 2018 1:51 pm

1 Replies

13099 Views

Last post by graeme
Wed Nov 21, 2018 7:18 pm
Speeding up calculation

Last post by Hopper1313 « Tue Nov 20, 2018 4:33 pm

by Hopper1313 » Tue Nov 20, 2018 4:33 pm

0 Replies

102585 Views

Last post by Hopper1313
Tue Nov 20, 2018 4:33 pm
nebmake.pl problem

Last post by john84 « Tue Nov 20, 2018 2:07 pm

by john84 » Tue Nov 20, 2018 2:07 pm

0 Replies

96482 Views

Last post by john84
Tue Nov 20, 2018 2:07 pm
Is there any way to create non-overlapping images for NEB?

Last post by nokimann « Sat Nov 17, 2018 9:08 pm
Replies: 2
by nokimann » Sat Nov 17, 2018 9:21 am

2 Replies

16283 Views

Last post by nokimann
Sat Nov 17, 2018 9:08 pm
IDPP interpolation using VTSTTools

Last post by graeme « Fri Nov 16, 2018 1:20 pm
Replies: 3
by Abid » Thu Nov 15, 2018 4:13 pm

3 Replies

16376 Views

Last post by graeme
Fri Nov 16, 2018 1:20 pm
Force convergence problem

Last post by graeme « Mon Nov 05, 2018 1:15 pm
Replies: 2
by xi007 » Mon Nov 05, 2018 2:38 am

2 Replies

14427 Views

Last post by graeme
Mon Nov 05, 2018 1:15 pm
No transition state found

Last post by graeme « Mon Nov 05, 2018 1:14 pm
Replies: 1
by lexa » Mon Nov 05, 2018 3:41 am

1 Replies

40047 Views

Last post by graeme
Mon Nov 05, 2018 1:14 pm
Divergence of NEB calculation

Last post by nokimann « Sun Oct 14, 2018 3:37 pm
Replies: 13
by nokimann » Sun Sep 16, 2018 1:11 pm

13 Replies

46908 Views

Last post by nokimann
Sun Oct 14, 2018 3:37 pm
Endpoints symmetry for NEB calculations

Last post by alex.pozdev « Sun Oct 14, 2018 1:30 am
Replies: 2
by alex.pozdev » Thu Oct 11, 2018 2:48 pm

2 Replies

14746 Views

Last post by alex.pozdev
Sun Oct 14, 2018 1:30 am
Transition state calculation for wealy bound molecules

Last post by microomran « Tue Oct 09, 2018 6:52 pm
Replies: 18
by microomran » Wed Sep 12, 2018 3:27 am
1

2
18 Replies

415351 Views

Last post by microomran
Tue Oct 09, 2018 6:52 pm
NEB still not convergence

Last post by ColinDCG « Tue Oct 09, 2018 11:00 am
Replies: 2
by ColinDCG » Mon Oct 08, 2018 6:56 am

2 Replies

18964 Views

Last post by ColinDCG
Tue Oct 09, 2018 11:00 am
NEB initial image construction

Last post by graeme « Fri Oct 05, 2018 1:21 pm
Replies: 5
by sinfire » Wed Oct 03, 2018 6:37 am

5 Replies

19708 Views

Last post by graeme
Fri Oct 05, 2018 1:21 pm

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