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Selecting initial and final structures in TSS

Last post by nhgowtham « Tue Feb 14, 2017 7:18 am
Posted in VTSTTools

by nhgowtham » Tue Feb 14, 2017 7:18 am » in VTSTTools

0 Replies

31091 Views

Last post by nhgowtham
Tue Feb 14, 2017 7:18 am
fixing atomic position

Last post by hanieh « Mon Feb 06, 2017 9:56 am
Posted in VTSTTools

by hanieh » Mon Feb 06, 2017 9:56 am » in VTSTTools

0 Replies

31559 Views

Last post by hanieh
Mon Feb 06, 2017 9:56 am
Analysis "only when with core charges" yields unexpected results

Last post by tp.joe « Fri Jan 20, 2017 6:28 am
Posted in Bader

by tp.joe » Fri Jan 20, 2017 6:28 am » in Bader

0 Replies

31940 Views

Last post by tp.joe
Fri Jan 20, 2017 6:28 am
How to change the atomic force when using MD simulation performe dby VASP ?

Last post by conus « Fri Sep 09, 2016 11:26 am
Posted in eOn

by conus » Fri Sep 09, 2016 11:26 am » in eOn

0 Replies

29903 Views

Last post by conus
Fri Sep 09, 2016 11:26 am
ERROR: should be no new maxima in edge refinement

Last post by belhboub « Thu Aug 18, 2016 6:16 pm
Posted in Bader

by belhboub » Thu Aug 18, 2016 6:16 pm » in Bader

0 Replies

22258 Views

Last post by belhboub
Thu Aug 18, 2016 6:16 pm
About the bader volume which it gives

Last post by wangd « Thu May 26, 2016 3:22 pm
Posted in Bader

by wangd » Thu May 26, 2016 3:22 pm » in Bader

0 Replies

22207 Views

Last post by wangd
Thu May 26, 2016 3:22 pm
Bader charges bulk vs supercell

Last post by arwa68 « Tue May 24, 2016 8:42 am
Posted in Bader

by arwa68 » Tue May 24, 2016 8:42 am » in Bader

0 Replies

23264 Views

Last post by arwa68
Tue May 24, 2016 8:42 am
Getting Zero charges in Bader analysis

Last post by lmehdizadegannam « Mon Dec 14, 2015 3:56 pm
Posted in Bader

by lmehdizadegannam » Mon Dec 14, 2015 3:56 pm » in Bader

0 Replies

25459 Views

Last post by lmehdizadegannam
Mon Dec 14, 2015 3:56 pm
How should I find the different saddle poin

Last post by dft_imr2 « Wed Dec 09, 2015 6:44 am
Posted in VTSTTools

by dft_imr2 » Wed Dec 09, 2015 6:44 am » in VTSTTools

0 Replies

28529 Views

Last post by dft_imr2
Wed Dec 09, 2015 6:44 am
PDOS

Last post by science_please « Sat Oct 24, 2015 12:21 pm
Posted in tsase

by science_please » Sat Oct 24, 2015 12:21 pm » in tsase

0 Replies

34518 Views

Last post by science_please
Sat Oct 24, 2015 12:21 pm
Bug in reading CHGCAR when atomic coordinates are negative

Last post by Niek « Mon Oct 12, 2015 3:50 pm
Posted in Bader

by Niek » Mon Oct 12, 2015 3:50 pm » in Bader

0 Replies

26592 Views

Last post by Niek
Mon Oct 12, 2015 3:50 pm
Bader for CASTEP

Last post by mucui « Sat Oct 03, 2015 2:28 am
Posted in Bader

by mucui » Sat Oct 03, 2015 2:28 am » in Bader

0 Replies

26294 Views

Last post by mucui
Sat Oct 03, 2015 2:28 am
Need help

Last post by graeme « Thu Sep 24, 2015 8:22 pm
Posted in VTSTTools

by graeme » Thu Sep 24, 2015 8:22 pm » in VTSTTools

0 Replies

24053 Views

Last post by graeme
Thu Sep 24, 2015 8:22 pm
Bader with Quantum Espresso

Last post by yihu09 « Tue Sep 22, 2015 9:33 pm
Posted in Bader

by yihu09 » Tue Sep 22, 2015 9:33 pm » in Bader

0 Replies

26908 Views

Last post by yihu09
Tue Sep 22, 2015 9:33 pm
p-d hybridization= covalent bond??

Last post by nfpczhangwei « Fri Sep 11, 2015 6:35 am
Posted in Bader

by nfpczhangwei » Fri Sep 11, 2015 6:35 am » in Bader

0 Replies

24119 Views

Last post by nfpczhangwei
Fri Sep 11, 2015 6:35 am
bader charges in bulk GaN

Last post by Manjusha « Wed Jul 29, 2015 2:33 pm
Posted in Bader

by Manjusha » Wed Jul 29, 2015 2:33 pm » in Bader

0 Replies

24238 Views

Last post by Manjusha
Wed Jul 29, 2015 2:33 pm
Can ssneb run without VASP licensce?

Last post by Aniekan « Wed Jun 03, 2015 11:27 am
Posted in tsase

by Aniekan » Wed Jun 03, 2015 11:27 am » in tsase

0 Replies

33773 Views

Last post by Aniekan
Wed Jun 03, 2015 11:27 am
Bader Parameters (BCP, Energy Densities)

Last post by tkraemer « Thu May 14, 2015 12:24 pm
Posted in Bader

by tkraemer » Thu May 14, 2015 12:24 pm » in Bader

0 Replies

22066 Views

Last post by tkraemer
Thu May 14, 2015 12:24 pm
Error: "LAPACK: Routine ZPOTRF failed" "call to ZHEGV failed

Last post by Danpho « Fri May 08, 2015 9:47 pm
Posted in VTSTTools

by Danpho » Fri May 08, 2015 9:47 pm » in VTSTTools

0 Replies

34773 Views

Last post by Danpho
Fri May 08, 2015 9:47 pm
A tool or method for plotting band structure

Last post by dynamic34 « Wed May 06, 2015 6:47 am
Posted in VTSTTools

by dynamic34 » Wed May 06, 2015 6:47 am » in VTSTTools

0 Replies

20708 Views

Last post by dynamic34
Wed May 06, 2015 6:47 am
NEB with vdW-optB88

Last post by atash « Mon Mar 30, 2015 9:21 am
Posted in VTSTTools

by atash » Mon Mar 30, 2015 9:21 am » in VTSTTools

0 Replies

23794 Views

Last post by atash
Mon Mar 30, 2015 9:21 am
How to edit main.F

Last post by graeme « Fri Feb 06, 2015 6:56 pm
Posted in Bader

by graeme » Fri Feb 06, 2015 6:56 pm » in Bader

0 Replies

18798 Views

Last post by graeme
Fri Feb 06, 2015 6:56 pm
Can Bader provide charge for each atom?

Last post by arwa68 « Tue Dec 16, 2014 1:38 pm
Posted in Bader

by arwa68 » Tue Dec 16, 2014 1:38 pm » in Bader

0 Replies

19270 Views

Last post by arwa68
Tue Dec 16, 2014 1:38 pm
CNEB with vdW corrections

Last post by cenwanglai « Sun Dec 14, 2014 6:34 am
Posted in VTSTTools

by cenwanglai » Sun Dec 14, 2014 6:34 am » in VTSTTools

0 Replies

17494 Views

Last post by cenwanglai
Sun Dec 14, 2014 6:34 am
Reference ???

Last post by graeme « Tue Sep 23, 2014 1:08 pm
Posted in VTSTTools

by graeme » Tue Sep 23, 2014 1:08 pm » in VTSTTools

0 Replies

16577 Views

Last post by graeme
Tue Sep 23, 2014 1:08 pm
Structural Distortion during NEB run

Last post by psriv « Sun Aug 31, 2014 8:56 am
Posted in VTSTTools

by psriv » Sun Aug 31, 2014 8:56 am » in VTSTTools

0 Replies

16923 Views

Last post by psriv
Sun Aug 31, 2014 8:56 am
lanczos: so long a journey

Last post by hakuna « Tue May 27, 2014 1:54 am
Posted in VTSTTools

by hakuna » Tue May 27, 2014 1:54 am » in VTSTTools

0 Replies

16734 Views

Last post by hakuna
Tue May 27, 2014 1:54 am
Linux vs. Windows

Last post by majortim « Sat Apr 26, 2014 10:38 pm
Posted in eOn

by majortim » Sat Apr 26, 2014 10:38 pm » in eOn

0 Replies

25526 Views

Last post by majortim
Sat Apr 26, 2014 10:38 pm
Cuda 6 -> Easy GPU support for eOn ?

Last post by Zarck « Thu Apr 17, 2014 11:38 pm
Posted in eOn

by Zarck » Thu Apr 17, 2014 11:38 pm » in eOn

0 Replies

25269 Views

Last post by Zarck
Thu Apr 17, 2014 11:38 pm
frequency at saddle point

Last post by lxs234 « Tue Apr 01, 2014 10:40 am
Posted in VTSTTools

by lxs234 » Tue Apr 01, 2014 10:40 am » in VTSTTools

0 Replies

18369 Views

Last post by lxs234
Tue Apr 01, 2014 10:40 am
Error in compile VASP with VASP_MPMD

Last post by sungeng « Tue Mar 18, 2014 8:54 am
Posted in eOn

by sungeng » Tue Mar 18, 2014 8:54 am » in eOn

0 Replies

25288 Views

Last post by sungeng
Tue Mar 18, 2014 8:54 am
Fortran Runtime Error: Very large Bad number

Last post by ChrisG « Wed Jan 29, 2014 12:32 pm
Posted in Bader

by ChrisG » Wed Jan 29, 2014 12:32 pm » in Bader

0 Replies

16963 Views

Last post by ChrisG
Wed Jan 29, 2014 12:32 pm
VESTA Charge Density Plotting - Legend

Last post by JasselM « Wed Jan 29, 2014 11:40 am
Posted in VTSTTools

by JasselM » Wed Jan 29, 2014 11:40 am » in VTSTTools

0 Replies

18261 Views

Last post by JasselM
Wed Jan 29, 2014 11:40 am
How to use the 'neb2lan.pl' ?

Last post by todali « Fri Jan 17, 2014 9:25 am
Posted in VTSTTools

by todali » Fri Jan 17, 2014 9:25 am » in VTSTTools

0 Replies

13753 Views

Last post by todali
Fri Jan 17, 2014 9:25 am
xdat2xyz.pl giving me error

Last post by captainalright « Fri Jan 17, 2014 12:45 am
Posted in VTSTTools

by captainalright » Fri Jan 17, 2014 12:45 am » in VTSTTools

0 Replies

14332 Views

Last post by captainalright
Fri Jan 17, 2014 12:45 am
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm
Posted in VTSTTools

by rafaelbna » Thu Jan 16, 2014 6:39 pm » in VTSTTools

0 Replies

13409 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm
Posted in VTSTTools

by rafaelbna » Thu Jan 16, 2014 6:39 pm » in VTSTTools

0 Replies

10270 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
compilation of VTST3.0d in VASP 5.3.3

Last post by lsl « Tue Jan 14, 2014 2:25 pm
Posted in VTSTTools

by lsl » Tue Jan 14, 2014 2:25 pm » in VTSTTools

0 Replies

15472 Views

Last post by lsl
Tue Jan 14, 2014 2:25 pm
Bader charges for symmetric molecules

Last post by andyrox « Mon Jan 13, 2014 3:44 pm
Posted in Bader

by andyrox » Mon Jan 13, 2014 3:44 pm » in Bader

0 Replies

14814 Views

Last post by andyrox
Mon Jan 13, 2014 3:44 pm
examples

Last post by ivalencia « Fri Jan 10, 2014 7:00 pm
Posted in tsase

by ivalencia » Fri Jan 10, 2014 7:00 pm » in tsase

0 Replies

27023 Views

Last post by ivalencia
Fri Jan 10, 2014 7:00 pm
In molecule Hydrogen Sulphur, hydrogen atom is negative.

Last post by quakeliu « Sun Dec 08, 2013 5:50 am
Posted in Bader

by quakeliu » Sun Dec 08, 2013 5:50 am » in Bader

0 Replies

13357 Views

Last post by quakeliu
Sun Dec 08, 2013 5:50 am
Dimer force higher than EDIFFG when job finishes

Last post by yeehaw « Tue Oct 01, 2013 4:21 pm
Posted in VTSTTools

by yeehaw » Tue Oct 01, 2013 4:21 pm » in VTSTTools

0 Replies

11800 Views

Last post by yeehaw
Tue Oct 01, 2013 4:21 pm
LINUX 64b Tasks Compute Error a Lot!

Last post by Tex1954 « Fri Sep 13, 2013 2:32 pm
Posted in eOn

by Tex1954 » Fri Sep 13, 2013 2:32 pm » in eOn

0 Replies

29755 Views

Last post by Tex1954
Fri Sep 13, 2013 2:32 pm
FIRE Implementation

Last post by olderandcolder « Thu Sep 12, 2013 4:24 am
Posted in VTSTTools

by olderandcolder » Thu Sep 12, 2013 4:24 am » in VTSTTools

0 Replies

11649 Views

Last post by olderandcolder
Thu Sep 12, 2013 4:24 am
Incorrect vibration mode after ci-neb convergency

Last post by lgxyz « Mon Aug 05, 2013 1:10 am
Posted in VTSTTools

by lgxyz » Mon Aug 05, 2013 1:10 am » in VTSTTools

0 Replies

14349 Views

Last post by lgxyz
Mon Aug 05, 2013 1:10 am
NEB convergence

Last post by kambiz « Fri Jul 19, 2013 11:38 am
Posted in VTSTTools

by kambiz » Fri Jul 19, 2013 11:38 am » in VTSTTools

0 Replies

12601 Views

Last post by kambiz
Fri Jul 19, 2013 11:38 am
Harlan is a high level language for general purpose GPU comp

Last post by Zarck « Mon Jul 08, 2013 11:25 pm
Posted in eOn

by Zarck » Mon Jul 08, 2013 11:25 pm » in eOn

0 Replies

23110 Views

Last post by Zarck
Mon Jul 08, 2013 11:25 pm
Harlan is a high level language for general purpose GPU comp

Last post by Zarck « Mon Jul 08, 2013 11:25 pm
Posted in eOn

by Zarck » Mon Jul 08, 2013 11:25 pm » in eOn

0 Replies

20969 Views

Last post by Zarck
Mon Jul 08, 2013 11:25 pm
Band decomposed charge with in an atomic volume

Last post by aqua1974 « Wed Jun 19, 2013 8:56 am
Posted in Bader

by aqua1974 » Wed Jun 19, 2013 8:56 am » in Bader

0 Replies

42080 Views

Last post by aqua1974
Wed Jun 19, 2013 8:56 am
Problems when compiling VASP with bdrpro.F

Last post by ecustman « Wed Jun 19, 2013 8:36 am
Posted in Bader

by ecustman » Wed Jun 19, 2013 8:36 am » in Bader

0 Replies

13251 Views

Last post by ecustman
Wed Jun 19, 2013 8:36 am

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