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Analysis "only when with core charges" yields unexpected results

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

by tp.joe » Fri Jan 20, 2017 6:28 am

0 Replies

56018 Views

Last post by tp.joe
Fri Jan 20, 2017 6:28 am
Bader analysis for muffin tin radius

Last post by graeme « Sat Jan 14, 2017 3:06 am
Replies: 1
by halil54 » Fri Jan 13, 2017 5:41 pm

1 Replies

152206 Views

Last post by graeme
Sat Jan 14, 2017 3:06 am
Error when executing chgsum.pl

Last post by Arindam Sannyal « Fri Jan 13, 2017 10:41 am
Replies: 1
by Arindam Sannyal » Fri Jan 13, 2017 9:16 am

1 Replies

126465 Views

Last post by Arindam Sannyal
Fri Jan 13, 2017 10:41 am
BADER analysis on vdW calculations in SIESTA

Last post by mohataba « Thu Jan 12, 2017 11:31 am
Replies: 13
by mohataba » Thu Jan 05, 2017 3:47 pm

13 Replies

57007 Views

Last post by mohataba
Thu Jan 12, 2017 11:31 am
Bader analysis-spin polarised error

Last post by Srk « Fri Nov 25, 2016 2:44 pm
Replies: 2
by Srk » Thu Nov 24, 2016 5:04 pm

2 Replies

21490 Views

Last post by Srk
Fri Nov 25, 2016 2:44 pm
Very quick question regarding using weight method in VASP

Last post by graeme « Thu Nov 17, 2016 1:18 pm
Replies: 1
by tp.joe » Thu Nov 17, 2016 5:01 am

1 Replies

17637 Views

Last post by graeme
Thu Nov 17, 2016 1:18 pm
Error when using CHGCAR_sum

Last post by graeme « Sun Nov 13, 2016 1:58 pm
Replies: 4
by tp.joe » Sat Nov 12, 2016 6:32 am

4 Replies

27531 Views

Last post by graeme
Sun Nov 13, 2016 1:58 pm
about the bader charge

Last post by hakuna « Thu Nov 10, 2016 3:36 am
Replies: 7
by hakuna » Thu Oct 27, 2016 10:44 am

7 Replies

142406 Views

Last post by hakuna
Thu Nov 10, 2016 3:36 am
Atomic Volume

Last post by Daniel « Mon Oct 24, 2016 12:57 pm
Replies: 4
by Daniel » Fri Oct 21, 2016 6:28 pm

4 Replies

25286 Views

Last post by Daniel
Mon Oct 24, 2016 12:57 pm
Voronoi option

Last post by graeme « Tue Oct 18, 2016 12:08 am
Replies: 3
by Daniel » Mon Oct 17, 2016 4:35 pm

3 Replies

21203 Views

Last post by graeme
Tue Oct 18, 2016 12:08 am
The difference of 'total charge' in OUTCAR and the charge obtained from Bader analysis

Last post by chris « Thu Oct 13, 2016 11:21 am
Replies: 2
by chris » Thu Oct 13, 2016 1:47 am

2 Replies

20104 Views

Last post by chris
Thu Oct 13, 2016 11:21 am
alternate tools for bond critical points and paths ?

Last post by graeme « Thu Sep 15, 2016 2:23 am
Replies: 1
by bh1 » Wed Sep 14, 2016 11:06 pm

1 Replies

15895 Views

Last post by graeme
Thu Sep 15, 2016 2:23 am
Can bader presents the location of lone pairs?

Last post by graeme « Sun Sep 11, 2016 3:44 am
Replies: 1
by unkcpz » Sun Sep 11, 2016 2:44 am

1 Replies

15716 Views

Last post by graeme
Sun Sep 11, 2016 3:44 am
How do you get partial atomic charges from the ACF.dat File

Last post by cdemone « Fri Sep 09, 2016 8:45 pm
Replies: 2
by cdemone » Fri Sep 09, 2016 6:52 pm

2 Replies

17274 Views

Last post by cdemone
Fri Sep 09, 2016 8:45 pm
Using the results from Bader to calculate dipole moment of water

Last post by chris « Sun Sep 04, 2016 5:37 am
Replies: 2
by chris » Sat Sep 03, 2016 12:16 pm

2 Replies

20056 Views

Last post by chris
Sun Sep 04, 2016 5:37 am
there is no AECCAR2 file generated when I did the Bader charge analysis

Last post by graeme « Wed Aug 31, 2016 8:31 pm
Replies: 1
by huyaoqiao » Wed Aug 31, 2016 2:35 pm

1 Replies

61212 Views

Last post by graeme
Wed Aug 31, 2016 8:31 pm
ERROR: should be no new maxima in edge refinement

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

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

0 Replies

42054 Views

Last post by belhboub
Thu Aug 18, 2016 6:16 pm
Bader calculation not converging for a geometry optimized structure

Last post by Kester « Thu Aug 18, 2016 8:32 am
Replies: 6
by Kester » Thu Aug 04, 2016 5:15 am

6 Replies

26533 Views

Last post by Kester
Thu Aug 18, 2016 8:32 am
[Error]should be no new maxima in edga refinement again

Last post by graeme « Fri Aug 05, 2016 3:13 pm
Replies: 1
by stasoh » Fri Aug 05, 2016 5:04 am

1 Replies

15133 Views

Last post by graeme
Fri Aug 05, 2016 3:13 pm
Atomic volumes problem

Last post by graeme « Mon Jul 25, 2016 11:44 pm
Replies: 3
by kolb_UL » Tue Feb 11, 2014 4:15 pm

3 Replies

23407 Views

Last post by graeme
Mon Jul 25, 2016 11:44 pm
[Error]should be no new maxima in edga refinement

Last post by graeme « Sat Jul 16, 2016 9:07 pm
Replies: 4
by stasoh » Mon Jul 11, 2016 1:29 am

4 Replies

21326 Views

Last post by graeme
Sat Jul 16, 2016 9:07 pm
unequal bader charge of H in H2

Last post by zengfeng « Tue Jul 12, 2016 6:13 pm
Replies: 4
by zengfeng » Tue Jul 12, 2016 7:40 am

4 Replies

22375 Views

Last post by zengfeng
Tue Jul 12, 2016 6:13 pm
Charge Transfer_Donor Pi Acceptor Systems (D-Pi-A)

Last post by graeme « Tue Jul 12, 2016 5:44 pm
Replies: 1
by raghavv » Tue Jul 12, 2016 3:47 pm

1 Replies

16699 Views

Last post by graeme
Tue Jul 12, 2016 5:44 pm
ERROR: should be no new maxima in edge refinement

Last post by Abdus « Fri Jun 03, 2016 5:21 am
Replies: 4
by aamirshafique » Thu Jun 02, 2016 7:06 am

4 Replies

21142 Views

Last post by Abdus
Fri Jun 03, 2016 5:21 am
About the bader volume which it gives

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

by wangd » Thu May 26, 2016 3:22 pm

0 Replies

39367 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

by arwa68 » Tue May 24, 2016 8:42 am

0 Replies

39503 Views

Last post by arwa68
Tue May 24, 2016 8:42 am
How to be sure the Bader charge analysis is correct for my calculation?

Last post by oranus « Mon May 16, 2016 11:18 am
Replies: 4
by oranus » Thu May 12, 2016 1:17 pm

4 Replies

24075 Views

Last post by oranus
Mon May 16, 2016 11:18 am
How to get charge density from CHGCAR?

Last post by Hanmei_Tang « Sat Apr 30, 2016 9:22 pm
Replies: 5
by Hanmei_Tang » Thu Apr 07, 2016 4:01 am

5 Replies

27837 Views

Last post by Hanmei_Tang
Sat Apr 30, 2016 9:22 pm
ERROR: should be no new maxima in edge refinement

Last post by graeme « Mon Mar 14, 2016 4:06 pm
Replies: 10
by vhakkim » Sun Jan 03, 2016 10:49 am

10 Replies

34238 Views

Last post by graeme
Mon Mar 14, 2016 4:06 pm
Non-zero vacuum charge in v0.95

Last post by graeme « Tue Mar 08, 2016 3:16 pm
Replies: 5
by foobar » Tue Mar 08, 2016 1:39 pm

5 Replies

23911 Views

Last post by graeme
Tue Mar 08, 2016 3:16 pm
ERROR: should be no new maxima in edge refinement

Last post by graeme « Fri Feb 26, 2016 4:26 pm
Replies: 3
by Hanmei_Tang » Tue Feb 23, 2016 3:43 am

3 Replies

19144 Views

Last post by graeme
Fri Feb 26, 2016 4:26 pm
Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Last post by lmehdizadegannam « Thu Jan 28, 2016 6:39 pm
Replies: 2
by lmehdizadegannam » Thu Jan 28, 2016 5:25 pm

2 Replies

18766 Views

Last post by lmehdizadegannam
Thu Jan 28, 2016 6:39 pm
Core electron not converge with dense NGXF

Last post by graeme « Mon Jan 25, 2016 12:58 pm
Replies: 2
by zezhongz » Mon Jan 18, 2016 9:59 am

2 Replies

19063 Views

Last post by graeme
Mon Jan 25, 2016 12:58 pm
Bader charges not converged with increasing NGX(/Y/Z)F grid

Last post by graeme « Fri Jan 22, 2016 12:52 pm
Replies: 5
by jianmin » Thu Jan 21, 2016 8:25 am

5 Replies

173414 Views

Last post by graeme
Fri Jan 22, 2016 12:52 pm
Divid by zero in matrix inverse

Last post by L. Matthes « Fri Jan 22, 2016 8:40 am
Replies: 5
by L. Matthes » Tue Jan 19, 2016 1:05 pm

5 Replies

24654 Views

Last post by L. Matthes
Fri Jan 22, 2016 8:40 am
The unit of AECCAR file

Last post by zezhongz « Mon Jan 18, 2016 1:11 am
Replies: 5
by zezhongz » Mon Jan 11, 2016 11:19 pm

5 Replies

24651 Views

Last post by zezhongz
Mon Jan 18, 2016 1:11 am
Getting Zero charges in Bader analysis

Last post by lmehdizadegannam « Wed Dec 16, 2015 12:03 am
Replies: 4
by mz_lida » Sat Dec 12, 2015 8:47 pm

4 Replies

23030 Views

Last post by lmehdizadegannam
Wed Dec 16, 2015 12:03 am
Getting Zero charges in Bader analysis

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

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

0 Replies

41046 Views

Last post by lmehdizadegannam
Mon Dec 14, 2015 3:56 pm
VASP No convergence with increasing NG(X,Y,Z)F values

Last post by graeme « Wed Dec 02, 2015 2:09 pm
Replies: 7
by jake » Fri Jun 01, 2012 4:39 am

7 Replies

32539 Views

Last post by graeme
Wed Dec 02, 2015 2:09 pm
Error: Should be no new maxima in edge refinement

Last post by graeme « Wed Nov 25, 2015 6:39 pm
Replies: 5
by liam3935 » Tue Nov 24, 2015 5:33 pm

5 Replies

28182 Views

Last post by graeme
Wed Nov 25, 2015 6:39 pm
Bug in reading CHGCAR when atomic coordinates are negative

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

by Niek » Mon Oct 12, 2015 3:50 pm

0 Replies

40608 Views

Last post by Niek
Mon Oct 12, 2015 3:50 pm
what is difference between CHGCAR and CHGCAR_sum?

Last post by graeme « Tue Oct 06, 2015 12:08 pm
Replies: 1
by azsa » Tue Oct 06, 2015 5:54 am

1 Replies

18071 Views

Last post by graeme
Tue Oct 06, 2015 12:08 pm
Bader for CASTEP

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

by mucui » Sat Oct 03, 2015 2:28 am

0 Replies

40861 Views

Last post by mucui
Sat Oct 03, 2015 2:28 am
Bader with Quantum Espresso

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

by yihu09 » Tue Sep 22, 2015 9:33 pm

0 Replies

39124 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

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

0 Replies

34094 Views

Last post by nfpczhangwei
Fri Sep 11, 2015 6:35 am
Bader charges for Ge-Ge Dimers on Ge(2x1) surface

Last post by graeme « Mon Sep 07, 2015 8:23 pm
Replies: 1
by Eugene » Mon Sep 07, 2015 5:12 am

1 Replies

16039 Views

Last post by graeme
Mon Sep 07, 2015 8:23 pm
Bader and CAstep

Last post by qt0809 « Tue Aug 25, 2015 10:09 am
Replies: 17
by dgeatches » Sat Feb 23, 2013 3:51 am
1

2
17 Replies

78373 Views

Last post by qt0809
Tue Aug 25, 2015 10:09 am
bader with castep

Last post by qt0809 « Tue Aug 25, 2015 7:56 am
Replies: 4
by sharu » Tue Sep 20, 2011 4:10 pm

4 Replies

27390 Views

Last post by qt0809
Tue Aug 25, 2015 7:56 am
defective DOS alignment with respect to bulk DOS

Last post by graeme « Sat Aug 08, 2015 3:23 pm
Replies: 7
by nfpczhangwei » Fri May 15, 2015 11:15 am

7 Replies

32385 Views

Last post by graeme
Sat Aug 08, 2015 3:23 pm
dipole calculations

Last post by graeme « Wed Jul 29, 2015 3:31 pm
Replies: 1
by zahra » Wed Jul 29, 2015 1:11 am

1 Replies

88817 Views

Last post by graeme
Wed Jul 29, 2015 3:31 pm

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