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VTSTTools
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- VTST 3.x code updates
by graeme » Mon Oct 01, 2012 11:25 pm - 11 Replies
- 1794 Views
- Last post by graeme
Sat Mar 09, 2013 2:40 am
- VTST 3.x code updates
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- Troble converging cNEB calculation
by mtgarvey » Mon May 13, 2013 7:42 pm
- 11 Replies
- 1006 Views
- Last post by graeme
Thu May 23, 2013 8:12 pm
- Troble converging cNEB calculation
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- Is CI-NEB calculation orientation dependent?
by hseenivasan » Tue Apr 30, 2013 11:53 am - 1 Replies
- 785 Views
- Last post by graeme
Mon May 06, 2013 7:40 pm
- Is CI-NEB calculation orientation dependent?
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- some questions about cineb
by charityqi » Thu Apr 25, 2013 9:31 am - 2 Replies
- 774 Views
- Last post by charityqi
Mon Apr 29, 2013 7:28 am
- some questions about cineb
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- d-band center calculation error
by beyondbelief » Thu Apr 18, 2013 6:01 pm - 0 Replies
- 713 Views
- Last post by beyondbelief
Thu Apr 18, 2013 6:01 pm
- d-band center calculation error
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- cNEB possible convergence issue?
by henrymorg » Thu Apr 18, 2013 3:03 pm - 0 Replies
- 839 Views
- Last post by henrymorg
Thu Apr 18, 2013 3:03 pm
- cNEB possible convergence issue?
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- climbing image NEB
by neb_user » Fri Apr 05, 2013 3:47 pm - 3 Replies
- 1101 Views
- Last post by graeme
Wed Apr 17, 2013 1:40 am
- climbing image NEB
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- use of nebconverge.pl
by hechaoyu » Thu Apr 11, 2013 12:41 am - 5 Replies
- 868 Views
- Last post by graeme
Thu Apr 11, 2013 12:57 pm
- use of nebconverge.pl
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- modemake.pl does not take into account constraints
by ckande » Tue Apr 09, 2013 2:56 pm - 1 Replies
- 770 Views
- Last post by graeme
Thu Apr 11, 2013 1:59 am
- modemake.pl does not take into account constraints
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- NEB image has lower energy than the fixed initial point
by Dada » Wed Jan 02, 2013 8:25 am - 3 Replies
- 878 Views
- Last post by enola
Tue Apr 09, 2013 1:16 pm
- NEB image has lower energy than the fixed initial point
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- share a sample script
by enola » Fri Mar 22, 2013 2:46 am - 2 Replies
- 978 Views
- Last post by enola
Tue Apr 09, 2013 1:07 pm
- share a sample script
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- SSNEB for phase transition in Oxide
by Neutrino » Fri Mar 15, 2013 12:28 am - 3 Replies
- 971 Views
- Last post by Neutrino
Fri Mar 29, 2013 4:01 am
- SSNEB for phase transition in Oxide
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- Problem with vibrational frequencies calculation
by duvalmbongo » Wed Mar 27, 2013 9:46 am
- 6 Replies
- 931 Views
- Last post by graeme
Thu Mar 28, 2013 1:13 pm
- Problem with vibrational frequencies calculation
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- Vibrational frequency analysis for CI-NEB result
by sapper1 » Mon Jan 14, 2013 12:21 am - 5 Replies
- 1039 Views
- Last post by graeme
Tue Mar 26, 2013 6:31 pm
- Vibrational frequency analysis for CI-NEB result
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- chgsplit.sh script
by nulakani » Mon Mar 25, 2013 4:53 pm - 0 Replies
- 840 Views
- Last post by nulakani
Mon Mar 25, 2013 4:53 pm
- chgsplit.sh script
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- about the optimization
by cgwang » Fri Mar 01, 2013 2:36 pm - 3 Replies
- 842 Views
- Last post by graeme
Tue Mar 12, 2013 4:02 am
- about the optimization
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- About Image
by PorttmanJ » Sat Feb 23, 2013 7:29 pm - 2 Replies
- 824 Views
- Last post by graeme
Tue Feb 26, 2013 2:46 pm
- About Image
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- Pre-Exponential factor calculation
by sapper1 » Tue Feb 19, 2013 3:24 am
- 7 Replies
- 1195 Views
- Last post by hoy
Tue Feb 26, 2013 8:58 am
- Pre-Exponential factor calculation
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- NEB computation for CH3O + H reaction
by wangjb » Wed Feb 20, 2013 2:54 am
- 4 Replies
- 905 Views
- Last post by wangjb
Sat Feb 23, 2013 1:43 am
- NEB computation for CH3O + H reaction
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- Compilation problems with IBM mpxlf90
by a.c.padilha » Mon Feb 18, 2013 5:15 pm - 1 Replies
- 906 Views
- Last post by graeme
Fri Feb 22, 2013 4:05 am
- Compilation problems with IBM mpxlf90
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- Downloading mkbdrpro.pl
by bfp » Thu Feb 14, 2013 7:26 pm - 1 Replies
- 839 Views
- Last post by graeme
Fri Feb 22, 2013 3:49 am
- Downloading mkbdrpro.pl
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- division by zero in xdat2vdat
by vinaykandagal » Fri Feb 15, 2013 2:40 pm - 1 Replies
- 761 Views
- Last post by graeme
Fri Feb 22, 2013 3:12 am
- division by zero in xdat2vdat
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- Prefactor calculation setup
by sapper1 » Wed Feb 20, 2013 2:41 am - 1 Replies
- 924 Views
- Last post by graeme
Fri Feb 22, 2013 3:10 am
- Prefactor calculation setup
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- possible bandgap.pl bug
by cjobrien » Tue Feb 05, 2013 3:14 pm - 0 Replies
- 757 Views
- Last post by cjobrien
Tue Feb 05, 2013 3:14 pm
- possible bandgap.pl bug
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- About the two input POSCARS used by nebmake.pl
by yqxie » Wed Jan 23, 2013 1:48 pm - 2 Replies
- 1000 Views
- Last post by yqxie
Sat Jan 26, 2013 4:20 am
- About the two input POSCARS used by nebmake.pl
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- Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
by michel » Mon Jan 21, 2013 2:41 am
- 2 Replies
- 1113 Views
- Last post by michel
Mon Jan 21, 2013 3:50 am
- Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
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- CI-NEB shows lower energy for the images than fixed images
by sapper1 » Thu Jan 10, 2013 5:21 pm
- 6 Replies
- 1091 Views
- Last post by graeme
Thu Jan 10, 2013 7:26 pm
- CI-NEB shows lower energy for the images than fixed images
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- how to use vtstscripts in RANGER/STAMPEDE
by sapper1 » Wed Jan 09, 2013 10:35 pm - 1 Replies
- 867 Views
- Last post by graeme
Wed Jan 09, 2013 10:43 pm
- how to use vtstscripts in RANGER/STAMPEDE
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- Convergence problem with CI-NEB
by sapper1 » Mon Jan 07, 2013 7:26 pm
- 7 Replies
- 1153 Views
- Last post by sapper1
Wed Jan 09, 2013 7:54 pm
- Convergence problem with CI-NEB
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- compiling vastcode v3.0b, VASP 5.3.2, Intel v2013.0.079
by hattonps » Tue Dec 04, 2012 2:23 pm - 5 Replies
- 1385 Views
- Last post by ikir
Fri Jan 04, 2013 4:42 pm
- compiling vastcode v3.0b, VASP 5.3.2, Intel v2013.0.079
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- error with using chgsum.pl
by jinshang » Sat Dec 29, 2012 1:48 am - 4 Replies
- 949 Views
- Last post by jinshang
Sat Dec 29, 2012 2:57 pm
- error with using chgsum.pl
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- error while using dymmatrix.pl
by prasadmatukumilli » Wed Dec 12, 2012 1:18 pm
- 8 Replies
- 1137 Views
- Last post by graeme
Sat Dec 22, 2012 2:32 pm
- error while using dymmatrix.pl
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- I met a problem when compiling VTST2.04b into vasp5.2
by chenxin199261 » Thu Nov 29, 2012 4:15 am - 3 Replies
- 1072 Views
- Last post by chenxin199261
Sun Dec 09, 2012 2:14 am
- I met a problem when compiling VTST2.04b into vasp5.2
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- VTST script
by eduard » Wed Nov 28, 2012 5:41 pm
- 5 Replies
- 1142 Views
- Last post by eduard
Thu Dec 06, 2012 1:33 am
- VTST script
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- Question About Cell shape changing During NEB
by callyli00 » Sat Dec 01, 2012 11:04 am - 3 Replies
- 1064 Views
- Last post by graeme
Wed Dec 05, 2012 2:11 pm
- Question About Cell shape changing During NEB
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- Model System(175 atoms free to move)
by bluexiaobird » Sun Dec 02, 2012 12:11 pm - 0 Replies
- 815 Views
- Last post by bluexiaobird
Sun Dec 02, 2012 12:11 pm
- Model System(175 atoms free to move)
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- Question about nebspline
by RB_Rankin » Wed Nov 14, 2012 8:31 pm - 2 Replies
- 932 Views
- Last post by RB_Rankin
Thu Nov 15, 2012 3:52 pm
- Question about nebspline
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- NEB to Dimer
by eduard » Thu Nov 08, 2012 4:00 pm - 6 Replies
- 1345 Views
- Last post by graeme
Thu Nov 15, 2012 2:58 pm
- NEB to Dimer
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- the parameters setting of NEB part for self consistent
by 1211642662 » Wed Nov 14, 2012 9:20 am - 1 Replies
- 855 Views
- Last post by graeme
Wed Nov 14, 2012 2:09 pm
- the parameters setting of NEB part for self consistent
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- the problem of using neb scripts
by 1211642662 » Mon Nov 12, 2012 3:17 am - 2 Replies
- 1001 Views
- Last post by 1211642662
Wed Nov 14, 2012 2:57 am
- the problem of using neb scripts
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- chain_force call in VASP 5.3
by hfruchtl » Wed Nov 07, 2012 2:16 pm - 1 Replies
- 1090 Views
- Last post by graeme
Wed Nov 07, 2012 2:30 pm
- chain_force call in VASP 5.3
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- Two saddle points along the CI-NEB images
by lgxyz » Fri Nov 02, 2012 9:35 am - 3 Replies
- 1020 Views
- Last post by graeme
Mon Nov 05, 2012 2:49 am
- Two saddle points along the CI-NEB images
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- NEB convergence Problem
by sungeng » Sat Oct 27, 2012 12:21 pm
- 2 Replies
- 1157 Views
- Last post by sungeng
Fri Nov 02, 2012 1:12 am
- NEB convergence Problem
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- Run NEB calculations in serial with respect to each image
by dyj » Mon Oct 29, 2012 4:23 am - 1 Replies
- 1137 Views
- Last post by graeme
Mon Oct 29, 2012 2:05 pm
- Run NEB calculations in serial with respect to each image
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- NEB calculation problem
by xfhao1980 » Fri Oct 26, 2012 7:46 am - 3 Replies
- 1057 Views
- Last post by graeme
Sat Oct 27, 2012 1:31 pm
- NEB calculation problem
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- About memory capabilities needed with the VTSTTools
by Wiener » Thu Oct 25, 2012 7:35 am - 2 Replies
- 1008 Views
- Last post by Wiener
Thu Oct 25, 2012 3:18 pm
- About memory capabilities needed with the VTSTTools
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- VTST version 3.0a compatibility
by eduard » Tue Oct 23, 2012 1:37 pm - 2 Replies
- 942 Views
- Last post by graeme
Tue Oct 23, 2012 8:17 pm
- VTST version 3.0a compatibility
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- CI-NEB calculation can't converge, the structure is damaged
by zhengjifine » Mon Sep 24, 2012 5:10 am
- 5 Replies
- 1368 Views
- Last post by graeme
Wed Oct 10, 2012 5:08 pm
- CI-NEB calculation can't converge, the structure is damaged
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- ICHAIN=5 has two meanings in VTST-3.0
by schretien » Wed Sep 26, 2012 5:31 pm - 1 Replies
- 957 Views
- Last post by graeme
Mon Oct 01, 2012 11:23 pm
- ICHAIN=5 has two meanings in VTST-3.0
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