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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

4746 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

4237 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

6354 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

4045 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

6331 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

5145 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

4509 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

8941 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

4177 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

4088 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

4634 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

4403 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

4723 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

7682 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

7383 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

7876 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

12069 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

8597 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

12547 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

8761 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

13133 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

6338 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

6273 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

11399 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

11043 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

6433 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

7428 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

6603 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

5454 Views

Last post by graeme
Mon Nov 05, 2018 1:14 pm
How to use the script?

Last post by graeme « Thu Oct 18, 2018 1:00 pm
Replies: 5
by lemon » Wed Oct 17, 2018 2:17 am

5 Replies

28187 Views

Last post by graeme
Thu Oct 18, 2018 1:00 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

21422 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

6621 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

24158 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

6928 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

9299 Views

Last post by graeme
Fri Oct 05, 2018 1:21 pm
Ions are not moving between POSCAR and CONTCAR

Last post by mmg016 « Tue Oct 02, 2018 1:02 pm
Replies: 2
by mmg016 » Mon Oct 01, 2018 1:47 pm

2 Replies

6886 Views

Last post by mmg016
Tue Oct 02, 2018 1:02 pm
Compile VASP 5.4.4 with VTST-176

Last post by nokimann « Wed Sep 12, 2018 1:41 pm
Replies: 9
by nokimann » Mon Sep 10, 2018 6:35 pm

9 Replies

18223 Views

Last post by nokimann
Wed Sep 12, 2018 1:41 pm
Extracting Hessian Matrix from OUTCAR file

Last post by itando01 « Tue Sep 04, 2018 6:00 pm
Replies: 2
by itando01 » Mon Sep 03, 2018 2:22 pm

2 Replies

7625 Views

Last post by itando01
Tue Sep 04, 2018 6:00 pm
Continuous Run for Dimer Method

Last post by graeme « Mon Sep 03, 2018 1:39 pm
Replies: 11
by microomran » Sun Aug 26, 2018 6:47 pm

11 Replies

15782 Views

Last post by graeme
Mon Sep 03, 2018 1:39 pm
NEB convergence

Last post by graeme « Fri Aug 31, 2018 1:15 am
Replies: 3
by sinfire » Thu Aug 30, 2018 6:19 am

3 Replies

8023 Views

Last post by graeme
Fri Aug 31, 2018 1:15 am
VASP 5.4.1 compilation with VTST-176

Last post by graeme « Tue Aug 28, 2018 11:06 pm
Replies: 1
by gbocan » Tue Aug 28, 2018 6:38 pm

1 Replies

8054 Views

Last post by graeme
Tue Aug 28, 2018 11:06 pm
NEB energy oscillating

Last post by graeme « Mon Aug 27, 2018 12:10 pm
Replies: 3
by sinfire » Mon Aug 27, 2018 2:01 am

3 Replies

7929 Views

Last post by graeme
Mon Aug 27, 2018 12:10 pm
NEB optimizer choice

Last post by sinfire « Thu Aug 23, 2018 12:20 am
Replies: 3
by sinfire » Tue Aug 21, 2018 4:13 am

3 Replies

8170 Views

Last post by sinfire
Thu Aug 23, 2018 12:20 am
NEB calculation

Last post by graeme « Mon Aug 20, 2018 1:17 pm
Replies: 1
by akundu » Mon Aug 20, 2018 9:19 am

1 Replies

5705 Views

Last post by graeme
Mon Aug 20, 2018 1:17 pm
Is my neb calculations ok?

Last post by graeme « Wed Aug 08, 2018 12:09 pm
Replies: 1
by mbhatt541 » Wed Aug 08, 2018 6:55 am

1 Replies

5975 Views

Last post by graeme
Wed Aug 08, 2018 12:09 pm
Error in neb2dim.pl Run

Last post by meb7pz « Wed Aug 01, 2018 6:30 pm

by meb7pz » Wed Aug 01, 2018 6:30 pm

0 Replies

13326 Views

Last post by meb7pz
Wed Aug 01, 2018 6:30 pm
the generated MODCAR is zero bit

Last post by hakuna « Thu Jul 12, 2018 7:56 am
Replies: 5
by hakuna » Mon Jul 09, 2018 8:46 am

5 Replies

11614 Views

Last post by hakuna
Thu Jul 12, 2018 7:56 am
Problems with CNEB calculatios

Last post by graeme « Wed Jul 11, 2018 2:04 pm
Replies: 3
by dayharrisv » Tue Jul 10, 2018 2:31 pm

3 Replies

8322 Views

Last post by graeme
Wed Jul 11, 2018 2:04 pm
building into VASP544-no luck

Last post by dkrylov « Wed Jul 11, 2018 12:13 pm
Replies: 1
by dkrylov » Wed Jul 11, 2018 10:35 am

1 Replies

6390 Views

Last post by dkrylov
Wed Jul 11, 2018 12:13 pm
Dynamical Matrix calc. gives different ZPE than when using IBRION = 5

Last post by graeme « Fri Jul 06, 2018 8:49 pm
Replies: 1
by gmlp » Thu Jul 05, 2018 9:04 pm

1 Replies

7713 Views

Last post by graeme
Fri Jul 06, 2018 8:49 pm

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