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Problem related to Bader Charge Analysis

Last post by graeme « Thu Apr 18, 2013 5:50 pm
Replies: 5
by jianmin » Wed Apr 17, 2013 8:52 pm

5 Replies

180495 Views

Last post by graeme
Thu Apr 18, 2013 5:50 pm
Bader charge on each atom is different

Last post by nulakani « Fri Mar 22, 2013 2:18 pm

by nulakani » Fri Mar 22, 2013 2:18 pm

0 Replies

21983 Views

Last post by nulakani
Fri Mar 22, 2013 2:18 pm
what's the difference between AECCAR2 and CHGCAR?

Last post by graeme « Fri Feb 22, 2013 3:55 am
Replies: 1
by pengcx » Tue Nov 13, 2012 4:02 am

1 Replies

17432 Views

Last post by graeme
Fri Feb 22, 2013 3:55 am
bader analysis for valence and valence+core charge

Last post by graeme « Fri Feb 22, 2013 3:52 am
Replies: 1
by sapper1 » Thu Jan 17, 2013 7:08 pm

1 Replies

113926 Views

Last post by graeme
Fri Feb 22, 2013 3:52 am
Chgdiff.pl script problem

Last post by graeme « Fri Feb 22, 2013 3:48 am
Replies: 3
by sapper1 » Thu Jan 17, 2013 2:21 am

3 Replies

163500 Views

Last post by graeme
Fri Feb 22, 2013 3:48 am
Linux Version Not working

Last post by graeme « Wed Jan 09, 2013 3:19 am
Replies: 4
by gopan » Tue Dec 12, 2006 3:28 pm

4 Replies

26520 Views

Last post by graeme
Wed Jan 09, 2013 3:19 am
Bader volume in Al charged and neutral cluster

Last post by baki « Fri Jan 04, 2013 6:17 pm
Replies: 2
by baki » Thu Jan 03, 2013 8:58 am

2 Replies

22366 Views

Last post by baki
Fri Jan 04, 2013 6:17 pm
<< bond critical point density, ellipticity and bonding >>

Last post by hatuey « Wed Dec 12, 2012 11:45 pm
Replies: 2
by hatuey » Wed Dec 12, 2012 10:59 pm

2 Replies

19745 Views

Last post by hatuey
Wed Dec 12, 2012 11:45 pm
DMol3 Atomic Orbital coefficients

Last post by clayton « Sat Dec 08, 2012 5:05 pm

by clayton » Sat Dec 08, 2012 5:05 pm

0 Replies

22024 Views

Last post by clayton
Sat Dec 08, 2012 5:05 pm
Calculation of Charge Transfer and results

Last post by Dada « Mon Dec 03, 2012 7:16 am

by Dada » Mon Dec 03, 2012 7:16 am

0 Replies

88136 Views

Last post by Dada
Mon Dec 03, 2012 7:16 am
Strusture of licoo2

Last post by maryamabubakr « Wed Nov 14, 2012 5:48 am

by maryamabubakr » Wed Nov 14, 2012 5:48 am

0 Replies

21624 Views

Last post by maryamabubakr
Wed Nov 14, 2012 5:48 am
Charge transfer calculation error:Number of points not same

Last post by gramos « Fri Nov 09, 2012 2:04 am
Replies: 10
by nikolai » Tue Oct 23, 2012 3:26 pm

10 Replies

39054 Views

Last post by gramos
Fri Nov 09, 2012 2:04 am
Bader charge with PVDF

Last post by ddloc84 « Tue Nov 06, 2012 8:43 am
Replies: 2
by ddloc84 » Fri Oct 26, 2012 1:16 am

2 Replies

120773 Views

Last post by ddloc84
Tue Nov 06, 2012 8:43 am
bader on a Li system demonstrates nonphysical charge&volume

Last post by graeme « Mon Nov 05, 2012 2:45 am
Replies: 5
by nikolai » Sat Nov 03, 2012 1:04 am

5 Replies

24796 Views

Last post by graeme
Mon Nov 05, 2012 2:45 am
Charge transfer in P-doped graphene

Last post by graeme « Wed Oct 31, 2012 8:54 pm
Replies: 1
by ihkwon » Thu Sep 27, 2012 12:45 am

1 Replies

17649 Views

Last post by graeme
Wed Oct 31, 2012 8:54 pm
sel_atom problems

Last post by graeme « Wed Oct 31, 2012 7:38 pm
Replies: 1
by kgray » Tue Oct 30, 2012 7:37 pm

1 Replies

15889 Views

Last post by graeme
Wed Oct 31, 2012 7:38 pm
one basic correction.

Last post by graeme « Thu Sep 20, 2012 2:55 pm
Replies: 1
by pankajlbora » Thu Sep 20, 2012 10:56 am

1 Replies

15602 Views

Last post by graeme
Thu Sep 20, 2012 2:55 pm
Ionic radius

Last post by eduard « Wed Sep 19, 2012 10:30 am

by eduard » Wed Sep 19, 2012 10:30 am

0 Replies

79767 Views

Last post by eduard
Wed Sep 19, 2012 10:30 am
Problem compiling with DOS Projection vasp 5.2

Last post by graeme « Wed Sep 05, 2012 7:26 pm
Replies: 3
by mrkent » Tue Sep 04, 2012 5:53 pm

3 Replies

25934 Views

Last post by graeme
Wed Sep 05, 2012 7:26 pm
Periodic Boundary Conditions

Last post by deniz « Fri Aug 03, 2012 3:37 pm
Replies: 8
by deniz » Thu Jul 19, 2012 10:12 pm

8 Replies

29964 Views

Last post by deniz
Fri Aug 03, 2012 3:37 pm
Negative charge problem

Last post by graeme « Mon Jul 16, 2012 8:34 pm
Replies: 3
by cwandtj » Thu Jul 12, 2012 7:18 pm

3 Replies

148361 Views

Last post by graeme
Mon Jul 16, 2012 8:34 pm
Unusual charge for W

Last post by graeme « Thu Jun 28, 2012 12:10 am
Replies: 1
by vimal » Wed Jun 27, 2012 8:39 pm

1 Replies

116393 Views

Last post by graeme
Thu Jun 28, 2012 12:10 am
partial charges in different orbtials

Last post by kambiz « Wed Mar 28, 2012 1:41 am

by kambiz » Wed Mar 28, 2012 1:41 am

0 Replies

95978 Views

Last post by kambiz
Wed Mar 28, 2012 1:41 am
Bader Result

Last post by graeme « Fri Mar 16, 2012 2:14 am
Replies: 1
by kambiz » Thu Mar 15, 2012 4:10 am

1 Replies

87583 Views

Last post by graeme
Fri Mar 16, 2012 2:14 am
Bader installation

Last post by graeme « Fri Mar 09, 2012 4:45 pm
Replies: 1
by tkmstf » Fri Mar 09, 2012 9:42 am

1 Replies

17185 Views

Last post by graeme
Fri Mar 09, 2012 4:45 pm
A question about SiC charge transfer by Bader

Last post by graeme « Wed Feb 29, 2012 5:57 am
Replies: 5
by speedxyl » Tue Feb 28, 2012 8:55 am

5 Replies

24786 Views

Last post by graeme
Wed Feb 29, 2012 5:57 am
bader_programme_stuck after beginneing

Last post by RB_Rankin « Mon Feb 27, 2012 9:56 pm
Replies: 13
by vimal » Mon Jun 27, 2011 11:54 am

13 Replies

497058 Views

Last post by RB_Rankin
Mon Feb 27, 2012 9:56 pm
negative volumes

Last post by afloris « Mon Feb 20, 2012 12:09 pm
Replies: 3
by afloris » Wed Feb 08, 2012 7:07 pm

3 Replies

24065 Views

Last post by afloris
Mon Feb 20, 2012 12:09 pm
Bader analysis for determining hybridization

Last post by graeme « Wed Jan 25, 2012 2:20 am
Replies: 1
by eduard » Tue Jan 24, 2012 6:49 pm

1 Replies

86064 Views

Last post by graeme
Wed Jan 25, 2012 2:20 am
Different charges using vasp 5.2.11 and vasp 5.2.12

Last post by michelle « Tue Jan 10, 2012 3:34 am
Replies: 10
by michelle » Mon Jan 09, 2012 2:45 am

10 Replies

35760 Views

Last post by michelle
Tue Jan 10, 2012 3:34 am
vasp and total charge

Last post by mgrumski « Fri Dec 23, 2011 7:05 pm
Replies: 6
by mgrumski » Sun Nov 27, 2011 4:06 am

6 Replies

32068 Views

Last post by mgrumski
Fri Dec 23, 2011 7:05 pm
Reasonable charges?

Last post by anna_90 « Thu Dec 22, 2011 3:17 pm
Replies: 4
by anna_90 » Wed Dec 21, 2011 2:34 pm

4 Replies

21134 Views

Last post by anna_90
Thu Dec 22, 2011 3:17 pm
dipole moments using bader analysis

Last post by sampsa « Fri Dec 16, 2011 11:51 am

by sampsa » Fri Dec 16, 2011 11:51 am

0 Replies

21749 Views

Last post by sampsa
Fri Dec 16, 2011 11:51 am
basic question

Last post by graeme « Tue Nov 22, 2011 5:26 am
Replies: 1
by mgrumski » Tue Nov 22, 2011 4:42 am

1 Replies

16604 Views

Last post by graeme
Tue Nov 22, 2011 5:26 am
problem with the xyz coordinates in ACF.dat

Last post by graeme « Wed Nov 16, 2011 2:50 am
Replies: 3
by lgxyz » Fri Nov 11, 2011 4:51 am

3 Replies

124013 Views

Last post by graeme
Wed Nov 16, 2011 2:50 am
New user, problem with running Bader

Last post by graeme « Tue Sep 20, 2011 4:43 am
Replies: 3
by abood1160 » Tue Sep 20, 2011 2:17 am

3 Replies

20290 Views

Last post by graeme
Tue Sep 20, 2011 4:43 am
how to analyse the PDOS in Bader volume

Last post by ross « Thu Sep 01, 2011 4:25 pm

by ross » Thu Sep 01, 2011 4:25 pm

0 Replies

94002 Views

Last post by ross
Thu Sep 01, 2011 4:25 pm
how to calculate charge transfer in ACF.dat

Last post by graeme « Wed Aug 10, 2011 1:48 am
Replies: 1
by pooja » Tue Aug 09, 2011 4:45 am

1 Replies

16776 Views

Last post by graeme
Wed Aug 10, 2011 1:48 am
Linux Binaries

Last post by graeme « Mon Jul 04, 2011 11:52 pm
Replies: 1
by anital04 » Thu Jun 02, 2011 3:08 am

1 Replies

14803 Views

Last post by graeme
Mon Jul 04, 2011 11:52 pm
strange BCF.dat

Last post by graeme « Mon Jun 27, 2011 1:09 pm
Replies: 2
by jiddy » Mon Jun 13, 2011 6:50 pm

2 Replies

20975 Views

Last post by graeme
Mon Jun 27, 2011 1:09 pm
atomic charges from bader

Last post by graeme « Mon Jun 20, 2011 9:07 pm
Replies: 3
by jiddy » Tue May 31, 2011 10:52 pm

3 Replies

26579 Views

Last post by graeme
Mon Jun 20, 2011 9:07 pm
FFT-grid: 0 x 0 x 0 ?

Last post by yeehaw « Wed Jun 15, 2011 5:26 pm
Replies: 2
by yeehaw » Tue Feb 22, 2011 9:35 pm

2 Replies

205528 Views

Last post by yeehaw
Wed Jun 15, 2011 5:26 pm
DOS projected onto Bader volumes

Last post by paapu « Tue Jun 07, 2011 8:10 am
Replies: 3
by sig » Tue Mar 29, 2011 1:42 pm

3 Replies

104229 Views

Last post by paapu
Tue Jun 07, 2011 8:10 am
split_dos.ksh

Last post by graeme « Fri Jun 03, 2011 2:20 pm
Replies: 1
by paapu » Fri Jun 03, 2011 12:12 pm

1 Replies

66019 Views

Last post by graeme
Fri Jun 03, 2011 2:20 pm
Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Last post by paapu « Fri Jun 03, 2011 11:53 am

by paapu » Fri Jun 03, 2011 11:53 am

0 Replies

57702 Views

Last post by paapu
Fri Jun 03, 2011 11:53 am
Windows binaries

Last post by cmuhich « Tue May 31, 2011 10:16 pm
Replies: 4
by jbaltrus » Wed Nov 11, 2009 11:57 pm

4 Replies

233643 Views

Last post by cmuhich
Tue May 31, 2011 10:16 pm
how to increase the grid resolution in bader analysis?

Last post by graeme « Tue May 24, 2011 5:36 am
Replies: 3
by dswei0523 » Mon May 23, 2011 10:34 pm

3 Replies

20359 Views

Last post by graeme
Tue May 24, 2011 5:36 am
how to visualize bader result with VMD

Last post by graeme « Tue May 24, 2011 1:22 am
Replies: 1
by jiddy » Thu May 19, 2011 8:44 pm

1 Replies

38326 Views

Last post by graeme
Tue May 24, 2011 1:22 am
Asymmetric Charges in Graphene and bug(?) in output

Last post by graeme « Wed May 18, 2011 4:42 pm
Replies: 8
by L. Matthes » Mon May 09, 2011 3:54 pm

8 Replies

37528 Views

Last post by graeme
Wed May 18, 2011 4:42 pm
Calculating Charge Transfer using Bader Analysis

Last post by alex « Sun May 15, 2011 5:55 pm
Replies: 4
by nzk116 » Tue Sep 21, 2010 1:50 am

4 Replies

28426 Views

Last post by alex
Sun May 15, 2011 5:55 pm

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