Bader

Moderator: moderators

New Topic

374 topics

Page 2 of 8
- Jump to page:
Previous
1
2
3
4
5
…
8
Next

Topics

Replies

Views

Last post

Bader v. 1.02

Last post by Toni « Thu Jan 18, 2018 12:34 pm
Replies: 2
by arosen » Sat Oct 14, 2017 4:32 am

2 Replies

12067 Views

Last post by Toni
Thu Jan 18, 2018 12:34 pm
Getting Zero charges in Bader analysis

Last post by annawarren « Wed Jan 17, 2018 1:46 pm
Replies: 2
by MaxScott » Wed Jan 03, 2018 8:15 pm

2 Replies

11768 Views

Last post by annawarren
Wed Jan 17, 2018 1:46 pm
LAECHG produces zero Bader charge for Sb

Last post by stsh « Mon Nov 27, 2017 10:55 pm
Replies: 2
by stsh » Mon Nov 27, 2017 9:22 pm

2 Replies

11365 Views

Last post by stsh
Mon Nov 27, 2017 10:55 pm
Bader Analysis and ADDGRID and PREC tag

Last post by graeme « Sun Oct 15, 2017 2:41 am
Replies: 4
by shilu » Tue Oct 10, 2017 11:15 pm

4 Replies

14677 Views

Last post by graeme
Sun Oct 15, 2017 2:41 am
ACF.dat vs BCF.dat??What's the differences??

Last post by shilu « Sun Oct 15, 2017 1:18 am
Replies: 4
by acfdatbcfdat » Wed Jun 27, 2012 12:05 am

4 Replies

23133 Views

Last post by shilu
Sun Oct 15, 2017 1:18 am
Bader Analysis on CO2

Last post by scafurin « Thu Sep 28, 2017 12:17 pm
Replies: 2
by scafurin » Wed Sep 27, 2017 8:25 am

2 Replies

11329 Views

Last post by scafurin
Thu Sep 28, 2017 12:17 pm
Different grid points about CHGCAR

Last post by Yongju « Tue Sep 26, 2017 6:18 am
Replies: 2
by Yongju » Tue Sep 26, 2017 5:12 am

2 Replies

11484 Views

Last post by Yongju
Tue Sep 26, 2017 6:18 am
Why total charge calculating by hand is quite different from my system?

Last post by zhibin « Thu Sep 21, 2017 4:42 am
Replies: 2
by zhibin » Tue Sep 19, 2017 10:40 pm

2 Replies

11899 Views

Last post by zhibin
Thu Sep 21, 2017 4:42 am
Problem in deriving charges from ACF.dat

Last post by graeme « Fri Sep 15, 2017 3:13 pm
Replies: 8
by Elisa » Thu Aug 03, 2017 1:17 pm

8 Replies

18035 Views

Last post by graeme
Fri Sep 15, 2017 3:13 pm
Valence charge and total charge

Last post by graeme « Thu Sep 07, 2017 5:12 am
Replies: 1
by sambader » Wed Sep 06, 2017 4:02 pm

1 Replies

10038 Views

Last post by graeme
Thu Sep 07, 2017 5:12 am
How to find material's bonding strength by Bader charge analysis?

Last post by graeme « Thu Aug 31, 2017 8:45 pm
Replies: 1
by zeeshan039 » Mon Aug 28, 2017 3:13 pm

1 Replies

10111 Views

Last post by graeme
Thu Aug 31, 2017 8:45 pm
Bader charge analysis

Last post by chill « Fri Aug 18, 2017 4:57 pm
Replies: 2
by davidclay123 » Fri Aug 18, 2017 4:34 pm

2 Replies

11005 Views

Last post by chill
Fri Aug 18, 2017 4:57 pm
How to perform Bader charge analysis for metallic interface?

Last post by zeeshan039 « Fri Aug 11, 2017 11:31 am

by zeeshan039 » Fri Aug 11, 2017 11:31 am

0 Replies

16029 Views

Last post by zeeshan039
Fri Aug 11, 2017 11:31 am
BANDER charges in bulk gan

Last post by graeme « Wed Jul 05, 2017 10:02 pm
Replies: 1
by quanghieu » Wed Jul 05, 2017 6:36 am

1 Replies

8988 Views

Last post by graeme
Wed Jul 05, 2017 10:02 pm
Vacuum charge slab model cell

Last post by graeme « Fri Jun 16, 2017 9:01 pm
Replies: 1
by unk » Fri Jun 16, 2017 5:04 pm

1 Replies

9052 Views

Last post by graeme
Fri Jun 16, 2017 9:01 pm
Asymmetric Charges in 2D C3B and killed when used high density FFT grid

Last post by graeme « Tue Jun 13, 2017 10:43 am
Replies: 9
by ringinmay » Sun Jun 04, 2017 8:09 am

9 Replies

17361 Views

Last post by graeme
Tue Jun 13, 2017 10:43 am
reference for publication

Last post by graeme « Thu May 04, 2017 1:04 pm
Replies: 1
by gbal » Thu May 04, 2017 10:24 am

1 Replies

8644 Views

Last post by graeme
Thu May 04, 2017 1:04 pm
DOS projection in Bader volume for VASP 5.4

Last post by graeme « Sat Mar 18, 2017 5:37 pm
Replies: 3
by brightzhang » Fri Feb 24, 2017 4:20 am

3 Replies

11544 Views

Last post by graeme
Sat Mar 18, 2017 5:37 pm
Charge Cube File Unit

Last post by graeme « Fri Mar 03, 2017 2:44 am
Replies: 1
by mohataba » Thu Mar 02, 2017 4:14 pm

1 Replies

8738 Views

Last post by graeme
Fri Mar 03, 2017 2:44 am
ERROR: should be no new maxima in edge refinement

Last post by juganta « Mon Feb 20, 2017 12:17 am
Replies: 22
by jisoo93 » Thu Jan 19, 2017 7:00 am
1

2
22 Replies

40586 Views

Last post by juganta
Mon Feb 20, 2017 12:17 am
Strange atomic volumes when the weight method is used

Last post by hiro « Wed Jan 25, 2017 5:18 am
Replies: 2
by hiro » Fri Nov 11, 2016 7:32 am

2 Replies

10213 Views

Last post by hiro
Wed Jan 25, 2017 5:18 am
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

15388 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

8746 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

8511 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

27695 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

9817 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

7123 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

11413 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

14650 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

11388 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

9179 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

8363 Views

Last post by chris
Thu Oct 13, 2016 11:21 am
CHGCAR file

Last post by rinochek « Tue Sep 20, 2016 12:04 pm
Replies: 4
by rinochek » Wed Sep 14, 2016 3:49 pm

4 Replies

11395 Views

Last post by rinochek
Tue Sep 20, 2016 12:04 pm
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

5727 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

5338 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

6157 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

7790 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

6390 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

14014 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

10925 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

5140 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

9692 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

8225 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

8922 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

6489 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

8071 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

14333 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

14450 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

9100 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

11123 Views

Last post by Hanmei_Tang
Sat Apr 30, 2016 9:22 pm

New Topic

374 topics

Page 2 of 8
- Jump to page:
Previous
1
2
3
4
5
…
8
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum