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problem with neb.dat

Last post by kambiz « Mon May 30, 2011 5:33 am
Posted in VTSTTools

by kambiz » Mon May 30, 2011 5:33 am » in VTSTTools

0 Replies

56799 Views

Last post by kambiz
Mon May 30, 2011 5:33 am
No barrier

Last post by kambiz « Mon May 30, 2011 4:20 am
Posted in VTSTTools

by kambiz » Mon May 30, 2011 4:20 am » in VTSTTools

0 Replies

56932 Views

Last post by kambiz
Mon May 30, 2011 4:20 am
Total Credit

Last post by Richard1949 « Sun May 29, 2011 11:47 pm
Posted in eOn

by Richard1949 » Sun May 29, 2011 11:47 pm » in eOn

0 Replies

68394 Views

Last post by Richard1949
Sun May 29, 2011 11:47 pm
Construct COOP after doing pDOS onto Bader?

Last post by sig « Thu Apr 21, 2011 12:21 am
Posted in Bader

by sig » Thu Apr 21, 2011 12:21 am » in Bader

0 Replies

60948 Views

Last post by sig
Thu Apr 21, 2011 12:21 am
spin polarised calculation with HSE

Last post by chandrima « Wed Apr 20, 2011 2:36 pm
Posted in Bader

by chandrima » Wed Apr 20, 2011 2:36 pm » in Bader

0 Replies

15751 Views

Last post by chandrima
Wed Apr 20, 2011 2:36 pm
Oxygen interstitial diffusion

Last post by lexa « Thu Mar 24, 2011 8:17 am
Posted in VTSTTools

by lexa » Thu Mar 24, 2011 8:17 am » in VTSTTools

0 Replies

38729 Views

Last post by lexa
Thu Mar 24, 2011 8:17 am
NEB noob seeks tips...

Last post by Adam « Wed Mar 23, 2011 10:53 pm
Posted in VTSTTools

by Adam » Wed Mar 23, 2011 10:53 pm » in VTSTTools

0 Replies

64198 Views

Last post by Adam
Wed Mar 23, 2011 10:53 pm
Executing Problem

Last post by leonardo « Wed Feb 23, 2011 3:03 pm
Posted in Bader

by leonardo » Wed Feb 23, 2011 3:03 pm » in Bader

0 Replies

13701 Views

Last post by leonardo
Wed Feb 23, 2011 3:03 pm
problem O charges for methyl acetate MP2/AUG-cc-pvdz

Last post by sgarturo « Wed Feb 09, 2011 8:10 pm
Posted in Bader

by sgarturo » Wed Feb 09, 2011 8:10 pm » in Bader

0 Replies

14581 Views

Last post by sgarturo
Wed Feb 09, 2011 8:10 pm
structure fluctuation

Last post by kai « Fri Feb 04, 2011 5:08 am
Posted in VTSTTools

by kai » Fri Feb 04, 2011 5:08 am » in VTSTTools

0 Replies

42521 Views

Last post by kai
Fri Feb 04, 2011 5:08 am
LDA+U problem

Last post by mbenoit « Tue Jan 11, 2011 2:10 pm
Posted in Bader

by mbenoit » Tue Jan 11, 2011 2:10 pm » in Bader

0 Replies

14950 Views

Last post by mbenoit
Tue Jan 11, 2011 2:10 pm
Error: LAPACK

Last post by hexiujie « Sun Dec 12, 2010 8:12 am
Posted in VTSTTools

by hexiujie » Sun Dec 12, 2010 8:12 am » in VTSTTools

0 Replies

52830 Views

Last post by hexiujie
Sun Dec 12, 2010 8:12 am
about DRotMax

Last post by lgxyz « Sun Dec 12, 2010 2:23 am
Posted in VTSTTools

by lgxyz » Sun Dec 12, 2010 2:23 am » in VTSTTools

0 Replies

52358 Views

Last post by lgxyz
Sun Dec 12, 2010 2:23 am
Discovery Studio integration

Last post by noj2323 « Thu Dec 02, 2010 4:22 pm
Posted in Bader

by noj2323 » Thu Dec 02, 2010 4:22 pm » in Bader

0 Replies

13829 Views

Last post by noj2323
Thu Dec 02, 2010 4:22 pm
Problem with NEB calculation

Last post by xsf007 « Sun Oct 31, 2010 3:02 pm
Posted in VTSTTools

by xsf007 » Sun Oct 31, 2010 3:02 pm » in VTSTTools

0 Replies

13066 Views

Last post by xsf007
Sun Oct 31, 2010 3:02 pm
segfaults

Last post by Phil P « Sat Oct 30, 2010 5:58 pm
Posted in eOn

by Phil P » Sat Oct 30, 2010 5:58 pm » in eOn

0 Replies

93662 Views

Last post by Phil P
Sat Oct 30, 2010 5:58 pm
Credit calculation

Last post by Neil Polson « Thu Oct 28, 2010 10:57 am
Posted in eOn

by Neil Polson » Thu Oct 28, 2010 10:57 am » in eOn

0 Replies

89045 Views

Last post by Neil Polson
Thu Oct 28, 2010 10:57 am
HTML issues for language = de

Last post by Ananas « Fri Oct 22, 2010 10:27 pm
Posted in eOn

by Ananas » Fri Oct 22, 2010 10:27 pm » in eOn

0 Replies

67201 Views

Last post by Ananas
Fri Oct 22, 2010 10:27 pm
how to use dosanalyze on selected atoms

Last post by princessotes « Tue Oct 12, 2010 10:59 am
Posted in VTSTTools

by princessotes » Tue Oct 12, 2010 10:59 am » in VTSTTools

0 Replies

12597 Views

Last post by princessotes
Tue Oct 12, 2010 10:59 am
Charge transfer in solution

Last post by ypzeng « Tue Oct 12, 2010 3:47 am
Posted in Bader

by ypzeng » Tue Oct 12, 2010 3:47 am » in Bader

0 Replies

14531 Views

Last post by ypzeng
Tue Oct 12, 2010 3:47 am
Which is the latest version of dosanalyze.pl?

Last post by limkr « Sat Oct 09, 2010 10:43 pm
Posted in VTSTTools

by limkr » Sat Oct 09, 2010 10:43 pm » in VTSTTools

0 Replies

12771 Views

Last post by limkr
Sat Oct 09, 2010 10:43 pm
core charge of actinide strange

Last post by montywang « Fri Oct 08, 2010 7:53 am
Posted in Bader

by montywang » Fri Oct 08, 2010 7:53 am » in Bader

0 Replies

13699 Views

Last post by montywang
Fri Oct 08, 2010 7:53 am
NEB calculation for molecular rotation

Last post by zhangj « Tue Sep 14, 2010 3:30 am
Posted in VTSTTools

by zhangj » Tue Sep 14, 2010 3:30 am » in VTSTTools

0 Replies

12809 Views

Last post by zhangj
Tue Sep 14, 2010 3:30 am
NEB caculation broke down without any error information

Last post by lgxyz « Sun Sep 12, 2010 2:27 am
Posted in VTSTTools

by lgxyz » Sun Sep 12, 2010 2:27 am » in VTSTTools

0 Replies

53147 Views

Last post by lgxyz
Sun Sep 12, 2010 2:27 am
Generation of Surfaces from Bulk Crystal Structure

Last post by Phani Kanth « Sat Aug 14, 2010 5:37 am
Posted in VTSTTools

by Phani Kanth » Sat Aug 14, 2010 5:37 am » in VTSTTools

0 Replies

66436 Views

Last post by Phani Kanth
Sat Aug 14, 2010 5:37 am
Problem about NEB interruption

Last post by leon_qian « Sat Aug 07, 2010 1:49 am
Posted in VTSTTools

by leon_qian » Sat Aug 07, 2010 1:49 am » in VTSTTools

0 Replies

57194 Views

Last post by leon_qian
Sat Aug 07, 2010 1:49 am
force gradually increase in NEB run

Last post by gump_813 « Fri Sep 18, 2009 11:12 pm
Posted in VTSTTools

by gump_813 » Fri Sep 18, 2009 11:12 pm » in VTSTTools

0 Replies

88189 Views

Last post by gump_813
Fri Sep 18, 2009 11:12 pm
Transition state with electric field

Last post by ftb « Thu Sep 10, 2009 3:23 pm
Posted in VTSTTools

by ftb » Thu Sep 10, 2009 3:23 pm » in VTSTTools

0 Replies

12999 Views

Last post by ftb
Thu Sep 10, 2009 3:23 pm
Charge Density Difference plotting

Last post by gpkmohan « Thu Sep 03, 2009 9:53 am
Posted in VTSTTools

by gpkmohan » Thu Sep 03, 2009 9:53 am » in VTSTTools

0 Replies

19012 Views

Last post by gpkmohan
Thu Sep 03, 2009 9:53 am
about gold surfaces optimization

Last post by Cesar « Wed Aug 05, 2009 10:09 pm
Posted in tsase

by Cesar » Wed Aug 05, 2009 10:09 pm » in tsase

0 Replies

96035 Views

Last post by Cesar
Wed Aug 05, 2009 10:09 pm
Problem runing Dimer

Last post by graeme « Tue Jul 28, 2009 2:23 pm
Posted in VTSTTools

by graeme » Tue Jul 28, 2009 2:23 pm » in VTSTTools

0 Replies

11944 Views

Last post by graeme
Tue Jul 28, 2009 2:23 pm
Problem with dynamical matrix

Last post by graeme « Thu Jul 23, 2009 3:52 pm
Posted in VTSTTools

by graeme » Thu Jul 23, 2009 3:52 pm » in VTSTTools

0 Replies

12021 Views

Last post by graeme
Thu Jul 23, 2009 3:52 pm
about lanczos again

Last post by hakuna « Thu May 28, 2009 1:00 pm
Posted in VTSTTools

by hakuna » Thu May 28, 2009 1:00 pm » in VTSTTools

0 Replies

35142 Views

Last post by hakuna
Thu May 28, 2009 1:00 pm
coop scripts

Last post by hakuna « Thu May 28, 2009 12:56 pm
Posted in VTSTTools

by hakuna » Thu May 28, 2009 12:56 pm » in VTSTTools

0 Replies

35306 Views

Last post by hakuna
Thu May 28, 2009 12:56 pm
a problem with using akmc.pl

Last post by graeme « Wed May 27, 2009 2:58 pm
Posted in VTSTTools

by graeme » Wed May 27, 2009 2:58 pm » in VTSTTools

0 Replies

12428 Views

Last post by graeme
Wed May 27, 2009 2:58 pm
Can AKMC used to particles diffused on the liquid surface?

Last post by graeme « Thu May 21, 2009 4:14 pm
Posted in VTSTTools

by graeme » Thu May 21, 2009 4:14 pm » in VTSTTools

0 Replies

12231 Views

Last post by graeme
Thu May 21, 2009 4:14 pm
Bader and .cube files of non-orthogonal cells

Last post by ymantz « Fri Mar 06, 2009 11:10 pm
Posted in Bader

by ymantz » Fri Mar 06, 2009 11:10 pm » in Bader

0 Replies

22827 Views

Last post by ymantz
Fri Mar 06, 2009 11:10 pm
Who can send me a small sample of CI_NEB calculation?

Last post by LiangZhang « Sat Feb 21, 2009 1:19 am
Posted in VTSTTools

by LiangZhang » Sat Feb 21, 2009 1:19 am » in VTSTTools

0 Replies

12899 Views

Last post by LiangZhang
Sat Feb 21, 2009 1:19 am
NEB result strange

Last post by victory2401 « Thu Jan 08, 2009 3:32 am
Posted in VTSTTools

by victory2401 » Thu Jan 08, 2009 3:32 am » in VTSTTools

0 Replies

13364 Views

Last post by victory2401
Thu Jan 08, 2009 3:32 am
about NEB convergence

Last post by lanjh « Thu Jan 03, 2008 8:40 am
Posted in VTSTTools

by lanjh » Thu Jan 03, 2008 8:40 am » in VTSTTools

0 Replies

52929 Views

Last post by lanjh
Thu Jan 03, 2008 8:40 am
Please ignore the question

Last post by bai « Wed Oct 10, 2007 7:45 am
Posted in Bader

by bai » Wed Oct 10, 2007 7:45 am » in Bader

0 Replies

13166 Views

Last post by bai
Wed Oct 10, 2007 7:45 am
How to edit main.F

Last post by bai « Wed Oct 10, 2007 5:30 am
Posted in Bader

by bai » Wed Oct 10, 2007 5:30 am » in Bader

0 Replies

11878 Views

Last post by bai
Wed Oct 10, 2007 5:30 am
new scprits for doslanalyze.pl and doslplot.pl

Last post by Wenjie « Sat Aug 04, 2007 3:29 am
Posted in VTSTTools

by Wenjie » Sat Aug 04, 2007 3:29 am » in VTSTTools

0 Replies

43482 Views

Last post by Wenjie
Sat Aug 04, 2007 3:29 am
Problem of energy gradiance still exists

Last post by staar « Wed Jun 20, 2007 7:47 am
Posted in VTSTTools

by staar » Wed Jun 20, 2007 7:47 am » in VTSTTools

0 Replies

51656 Views

Last post by staar
Wed Jun 20, 2007 7:47 am
propositions for new versions

Last post by vozny « Thu Mar 01, 2007 3:44 am
Posted in Bader

by vozny » Thu Mar 01, 2007 3:44 am » in Bader

0 Replies

46104 Views

Last post by vozny
Thu Mar 01, 2007 3:44 am
Why flow in neb.F can not proceed in my calculations?

Last post by phydig « Sat Dec 09, 2006 10:46 am
Posted in VTSTTools

by phydig » Sat Dec 09, 2006 10:46 am » in VTSTTools

0 Replies

13385 Views

Last post by phydig
Sat Dec 09, 2006 10:46 am
Bader volume to RWIGS in VASP

Last post by phtobias « Wed Jun 28, 2006 9:13 am
Posted in Bader

by phtobias » Wed Jun 28, 2006 9:13 am » in Bader

0 Replies

18733 Views

Last post by phtobias
Wed Jun 28, 2006 9:13 am
updated diffcon.pl

Last post by graeme « Sat Jun 03, 2006 3:20 am
Posted in VTSTTools

by graeme » Sat Jun 03, 2006 3:20 am » in VTSTTools

0 Replies

16607 Views

Last post by graeme
Sat Jun 03, 2006 3:20 am
Bader source updated

Last post by andri « Thu Aug 04, 2005 5:29 pm
Posted in Bader

by andri » Thu Aug 04, 2005 5:29 pm » in Bader

0 Replies

37941 Views

Last post by andri
Thu Aug 04, 2005 5:29 pm
Web page and tar.gz file updates

Last post by graeme « Tue May 24, 2005 2:34 am
Posted in VTSTTools

by graeme » Tue May 24, 2005 2:34 am » in VTSTTools

0 Replies

20260 Views

Last post by graeme
Tue May 24, 2005 2:34 am

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