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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

20636 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

48182 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
Divergence of NEB calculation

Last post by graeme « Mon Sep 17, 2018 2:50 pm
Replies: 4
by nokimann » Sun Sep 16, 2018 1:11 pm

4 Replies

87 Views

Last post by graeme
Mon Sep 17, 2018 2:50 pm
Transition state calculation for wealy bound molecules

Last post by microomran « Thu Sep 13, 2018 6:14 pm
Replies: 4
by microomran » Wed Sep 12, 2018 3:27 am

4 Replies

46 Views

Last post by microomran
Thu Sep 13, 2018 6:14 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

84 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

57 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

620 Views

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

Last post by ColinDCG « Sat Sep 01, 2018 12:17 am

by ColinDCG » Sat Sep 01, 2018 12:17 am

0 Replies

66 Views

Last post by ColinDCG
Sat Sep 01, 2018 12:17 am
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

88 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

58 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

126 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

195 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

126 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

221 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

545 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

1432 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

463 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

265 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

1998 Views

Last post by graeme
Fri Jul 06, 2018 8:49 pm
to prepare the MODECAR for a bond rotation TS

Last post by hakuna « Thu Jul 05, 2018 12:39 pm
Replies: 2
by hakuna » Wed Jul 04, 2018 10:25 am

2 Replies

2557 Views

Last post by hakuna
Thu Jul 05, 2018 12:39 pm
neb/cineb calculation problem

Last post by graeme « Fri Jun 29, 2018 2:55 pm
Replies: 3
by zhang » Sun Jun 17, 2018 12:58 pm

3 Replies

2972 Views

Last post by graeme
Fri Jun 29, 2018 2:55 pm
NEB with VASP vdw correction

Last post by graeme « Wed Jun 27, 2018 8:24 pm
Replies: 1
by bzhangmse » Wed Jun 27, 2018 5:41 pm

1 Replies

1935 Views

Last post by graeme
Wed Jun 27, 2018 8:24 pm
Building the VTST code into VASP 5.4.4

Last post by graeme « Wed Jun 13, 2018 2:04 pm
Replies: 1
by woodlander » Wed Jun 13, 2018 6:17 am

1 Replies

2070 Views

Last post by graeme
Wed Jun 13, 2018 2:04 pm
Dynamical Matrix Calculation Issue

Last post by graeme « Thu Jun 07, 2018 3:01 am
Replies: 1
by meb7pz » Wed Jun 06, 2018 8:04 pm

1 Replies

1932 Views

Last post by graeme
Thu Jun 07, 2018 3:01 am
Perl script "vfin.pl" results in empty "Output" directory

Last post by graeme « Thu Jun 07, 2018 2:58 am
Replies: 1
by meb7pz » Wed Jun 06, 2018 5:09 pm

1 Replies

1844 Views

Last post by graeme
Thu Jun 07, 2018 2:58 am
Improved force reversed method

Last post by mmg016 « Sun Jun 03, 2018 10:15 pm

by mmg016 » Sun Jun 03, 2018 10:15 pm

0 Replies

2479 Views

Last post by mmg016
Sun Jun 03, 2018 10:15 pm
NEB calculation problem

Last post by graeme « Sat Jun 02, 2018 12:39 am
Replies: 1
by ali7 » Fri Jun 01, 2018 1:41 pm

1 Replies

1967 Views

Last post by graeme
Sat Jun 02, 2018 12:39 am
effective mass calculation using band structure

Last post by graeme « Wed May 30, 2018 3:28 am
Replies: 1
by mbhatt541 » Wed May 30, 2018 1:27 am

1 Replies

1802 Views

Last post by graeme
Wed May 30, 2018 3:28 am
Problem in interpolation using nebmake.pl

Last post by mbhatt541 « Sun May 27, 2018 11:49 am
Replies: 2
by mbhatt541 » Mon May 21, 2018 2:03 am

2 Replies

2158 Views

Last post by mbhatt541
Sun May 27, 2018 11:49 am
Band gap script for Hybrid functional

Last post by santhanamoorthi « Fri May 25, 2018 3:37 am

by santhanamoorthi » Fri May 25, 2018 3:37 am

0 Replies

2468 Views

Last post by santhanamoorthi
Fri May 25, 2018 3:37 am
Images keep moving up to higher energies and forces

Last post by ooter « Wed May 23, 2018 5:52 pm

by ooter » Wed May 23, 2018 5:52 pm

0 Replies

2565 Views

Last post by ooter
Wed May 23, 2018 5:52 pm
Dimer method using IOPT 1 breaks the adsorbate molecule

Last post by sxd375 « Sun May 06, 2018 5:01 pm

by sxd375 » Sun May 06, 2018 5:01 pm

0 Replies

2704 Views

Last post by sxd375
Sun May 06, 2018 5:01 pm
Reference files for a successful NEB calculation

Last post by Ricardo_R_JR « Fri May 04, 2018 3:47 pm
Replies: 4
by Ricardo_R_JR » Sat Apr 28, 2018 7:18 pm

4 Replies

2847 Views

Last post by Ricardo_R_JR
Fri May 04, 2018 3:47 pm
geometric Reoptimise Transition state with original KPOINTS after dimer/NEB

Last post by graeme « Fri May 04, 2018 12:11 pm
Replies: 3
by sxd375 » Thu May 03, 2018 5:42 pm

3 Replies

2479 Views

Last post by graeme
Fri May 04, 2018 12:11 pm
All atoms drift during dimer calculation

Last post by arosen « Thu May 03, 2018 4:12 am
Replies: 2
by arosen » Mon Apr 30, 2018 2:56 pm

2 Replies

2243 Views

Last post by arosen
Thu May 03, 2018 4:12 am
curvature turns to positive value - dimer

Last post by Claunch « Mon Apr 23, 2018 10:18 am
Replies: 2
by sxd375 » Tue Mar 27, 2018 4:10 pm

2 Replies

2511 Views

Last post by Claunch
Mon Apr 23, 2018 10:18 am
Does there exist the limit of convergence

Last post by weiyidan « Fri Apr 20, 2018 2:22 am
Replies: 6
by weiyidan » Thu Apr 19, 2018 1:08 am

6 Replies

3421 Views

Last post by weiyidan
Fri Apr 20, 2018 2:22 am
the system is in chaos

Last post by graeme « Mon Apr 09, 2018 12:21 pm
Replies: 8
by weiyidan » Tue Apr 03, 2018 2:11 am

8 Replies

4223 Views

Last post by graeme
Mon Apr 09, 2018 12:21 pm
question about monopole correcton

Last post by weiyidan « Tue Apr 03, 2018 12:27 pm
Replies: 3
by weiyidan » Tue Aug 29, 2017 7:22 am

3 Replies

3464 Views

Last post by weiyidan
Tue Apr 03, 2018 12:27 pm
dimer method - deviate giving high forces

Last post by sxd375 « Wed Mar 21, 2018 3:06 pm
Replies: 11
by sxd375 » Tue Mar 06, 2018 1:10 am

11 Replies

5419 Views

Last post by sxd375
Wed Mar 21, 2018 3:06 pm
NEB calculation

Last post by graeme « Wed Mar 21, 2018 3:04 pm
Replies: 3
by mmg016 » Thu Mar 15, 2018 11:08 am

3 Replies

2854 Views

Last post by graeme
Wed Mar 21, 2018 3:04 pm
NEB Not Locating Transition Point

Last post by cswang « Mon Mar 12, 2018 5:53 pm
Replies: 3
by cswang » Sun Mar 04, 2018 2:28 am

3 Replies

2915 Views

Last post by cswang
Mon Mar 12, 2018 5:53 pm
DIMER METHOD- Result Converged but Forces are High

Last post by graeme « Tue Mar 06, 2018 10:05 pm
Replies: 3
by skundu » Tue Mar 06, 2018 5:40 pm

3 Replies

2662 Views

Last post by graeme
Tue Mar 06, 2018 10:05 pm
Problem on convergence

Last post by weiyidan « Sat Mar 03, 2018 11:19 am
Replies: 1
by weiyidan » Sat Mar 03, 2018 5:54 am

1 Replies

2125 Views

Last post by weiyidan
Sat Mar 03, 2018 11:19 am
improved dimer method paramters tuning

Last post by sxd375 « Thu Mar 01, 2018 10:57 pm
Replies: 5
by sxd375 » Tue Feb 13, 2018 3:55 pm

5 Replies

3385 Views

Last post by sxd375
Thu Mar 01, 2018 10:57 pm
Is there any document for the script

Last post by graeme « Thu Mar 01, 2018 9:42 pm
Replies: 1
by Zhiqiang Zhang » Thu Mar 01, 2018 8:51 pm

1 Replies

2097 Views

Last post by graeme
Thu Mar 01, 2018 9:42 pm
NEB calculations get stuck

Last post by Zhiqiang Zhang « Thu Mar 01, 2018 3:50 pm

by Zhiqiang Zhang » Thu Mar 01, 2018 3:50 pm

0 Replies

3000 Views

Last post by Zhiqiang Zhang
Thu Mar 01, 2018 3:50 pm
Dimer Convergence

Last post by graeme « Thu Mar 01, 2018 12:21 am
Replies: 3
by skundu » Wed Feb 28, 2018 10:26 pm

3 Replies

2664 Views

Last post by graeme
Thu Mar 01, 2018 12:21 am
Thermochemistry from ASE for dynamic matrix calculations

Last post by mmg016 « Wed Feb 28, 2018 5:36 pm

by mmg016 » Wed Feb 28, 2018 5:36 pm

0 Replies

2751 Views

Last post by mmg016
Wed Feb 28, 2018 5:36 pm
CO Oxidation NEB Help - Jobs won't converge

Last post by cswang « Tue Feb 27, 2018 3:56 am
Replies: 7
by cswang » Tue Feb 20, 2018 3:39 am

7 Replies

4573 Views

Last post by cswang
Tue Feb 27, 2018 3:56 am

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