Bader

Moderator: moderators

New Topic

403 topics

Page 1 of 9
- Jump to page:
1
2
3
4
5
…
9
Next

Topics

Replies

Views

Last post

Version Information

Last post by graeme « Sat Aug 19, 2023 3:02 pm
Replies: 36
by graeme » Tue Apr 26, 2005 3:35 pm
1

2

3
36 Replies

1663996 Views

Last post by graeme
Sat Aug 19, 2023 3:02 pm
Core charge

Last post by zwmiracle « Tue Jan 22, 2013 3:54 am
Replies: 31
by graeme » Sat Feb 03, 2007 5:28 am
1

2

3
31 Replies

1302610 Views

Last post by zwmiracle
Tue Jan 22, 2013 3:54 am
Critical Points - Potential Bug?

Last post by wc5879 « Wed May 28, 2025 12:38 am
Replies: 5
by cgale » Thu May 22, 2025 8:45 am

5 Replies

27917 Views

Last post by wc5879
Wed May 28, 2025 12:38 am
Bader (iso)surfaces in VESTA interpretation

Last post by graeme « Wed Nov 06, 2024 3:21 am
Replies: 1
by wenbornwilliam » Tue Nov 05, 2024 4:03 pm

1 Replies

320009 Views

Last post by graeme
Wed Nov 06, 2024 3:21 am
Bader Charge Analysis Problem

Last post by graeme « Sun Mar 24, 2024 1:48 am
Replies: 6
by Trivanni Yadav » Thu Mar 14, 2024 3:40 am

6 Replies

378886 Views

Last post by graeme
Sun Mar 24, 2024 1:48 am
Why the charge is zero?

Last post by Al-chemist « Mon Dec 04, 2023 9:06 am
Replies: 2
by Alex-LW » Fri Mar 04, 2022 3:21 pm

2 Replies

121971 Views

Last post by Al-chemist
Mon Dec 04, 2023 9:06 am
den2vasp.f90 does not work for 48 atom unit cell crystal

Last post by graeme « Fri Dec 01, 2023 5:22 am
Replies: 1
by shurab » Fri Dec 01, 2023 3:15 am

1 Replies

109146 Views

Last post by graeme
Fri Dec 01, 2023 5:22 am
Bader Installation problem

Last post by zhir « Tue Nov 28, 2023 12:21 pm
Replies: 2
by zhir » Tue Nov 28, 2023 9:51 am

2 Replies

132838 Views

Last post by zhir
Tue Nov 28, 2023 12:21 pm
Local density of states analysis using bader decomposition

Last post by graeme « Fri Nov 24, 2023 7:55 am
Replies: 2
by raza » Tue Nov 21, 2023 12:01 pm

2 Replies

123811 Views

Last post by graeme
Fri Nov 24, 2023 7:55 am
Total number of electrons different in Bader and in DFT

Last post by graeme « Wed Oct 18, 2023 1:31 pm
Replies: 3
by diego.lopez » Tue Oct 17, 2023 9:05 am

3 Replies

157680 Views

Last post by graeme
Wed Oct 18, 2023 1:31 pm
Error message "some volume not assigned"

Last post by ulashneha « Fri Oct 06, 2023 11:13 am
Replies: 5
by jianmin » Mon Sep 14, 2020 3:25 am

5 Replies

349243 Views

Last post by ulashneha
Fri Oct 06, 2023 11:13 am
Bader volumes too large?

Last post by graeme « Wed Sep 06, 2023 2:07 pm
Replies: 1
by moe » Wed Sep 06, 2023 3:44 am

1 Replies

147658 Views

Last post by graeme
Wed Sep 06, 2023 2:07 pm
Bader charge analysis of adsorption on surface

Last post by graeme « Thu Aug 24, 2023 4:19 pm

by graeme » Thu Aug 24, 2023 4:19 pm

0 Replies

158316 Views

Last post by graeme
Thu Aug 24, 2023 4:19 pm
Bader Installation Problem

Last post by graeme « Fri Aug 11, 2023 4:40 am

by graeme » Fri Aug 11, 2023 4:40 am

0 Replies

149405 Views

Last post by graeme
Fri Aug 11, 2023 4:40 am
About the atomic partitioning volume

Last post by graeme « Wed Apr 26, 2023 1:51 am
Replies: 3
by zhangguangping » Tue Apr 25, 2023 5:21 am

3 Replies

145817 Views

Last post by graeme
Wed Apr 26, 2023 1:51 am
algorithm showed in the article called; A fast and robust algorithm for Bader decomposition of charge density"

Last post by graeme « Sat Apr 22, 2023 4:34 pm
Replies: 1
by choconostle71 » Sat Apr 22, 2023 2:27 am

1 Replies

108444 Views

Last post by graeme
Sat Apr 22, 2023 4:34 pm
Units in ACf.dat

Last post by graeme « Fri Dec 30, 2022 4:45 pm
Replies: 1
by fcp22rp » Fri Dec 30, 2022 2:47 pm

1 Replies

103355 Views

Last post by graeme
Fri Dec 30, 2022 4:45 pm
Question about voronoi flag in bader code

Last post by arosen « Wed Jun 01, 2022 5:46 pm
Replies: 2
by arosen » Wed Jun 01, 2022 4:40 pm

2 Replies

224488 Views

Last post by arosen
Wed Jun 01, 2022 5:46 pm
Print out the results of QTAIM

Last post by wc5879 « Wed May 11, 2022 3:00 pm
Replies: 1
by Yuan Li » Wed May 11, 2022 12:18 am

1 Replies

160156 Views

Last post by wc5879
Wed May 11, 2022 3:00 pm
Visualizing AVF/ACF/BCF.dat files

Last post by graeme « Mon Apr 25, 2022 5:54 pm
Replies: 1
by andreshidalgo_4 » Mon Apr 25, 2022 3:05 am

1 Replies

106400 Views

Last post by graeme
Mon Apr 25, 2022 5:54 pm
Error using cube files

Last post by hk123 « Wed Feb 02, 2022 8:29 pm
Replies: 3
by hk123 » Tue Feb 01, 2022 5:40 pm

3 Replies

124308 Views

Last post by hk123
Wed Feb 02, 2022 8:29 pm
Bond critical point calculation problem

Last post by Taha55 « Wed Dec 22, 2021 11:33 am
Replies: 9
by Taha55 » Mon Nov 22, 2021 8:12 pm

9 Replies

550013 Views

Last post by Taha55
Wed Dec 22, 2021 11:33 am
Molecular Dynamic CHGCAR AECCAR

Last post by graeme « Tue Dec 07, 2021 4:09 pm
Replies: 1
by silviob » Tue Dec 07, 2021 11:03 am

1 Replies

121130 Views

Last post by graeme
Tue Dec 07, 2021 4:09 pm
Bader error

Last post by Taha55 « Tue Nov 16, 2021 9:42 pm
Replies: 2
by Taha55 » Tue Nov 16, 2021 9:20 pm

2 Replies

238767 Views

Last post by Taha55
Tue Nov 16, 2021 9:42 pm
electron density at the bond critical point (please help!!)

Last post by Fangyong « Thu Oct 21, 2021 2:43 am
Replies: 9
by Fangyong » Mon Oct 18, 2021 3:20 pm

9 Replies

600124 Views

Last post by Fangyong
Thu Oct 21, 2021 2:43 am
bond critical points

Last post by Fangyong « Tue Oct 19, 2021 9:06 pm
Replies: 11
by lkasillas77 » Tue Sep 15, 2020 11:28 am

11 Replies

722857 Views

Last post by Fangyong
Tue Oct 19, 2021 9:06 pm
problem with convergence of charges

Last post by ymantz « Fri Sep 10, 2021 8:27 pm
Replies: 6
by ymantz » Wed Aug 25, 2021 7:30 pm

6 Replies

175375 Views

Last post by ymantz
Fri Sep 10, 2021 8:27 pm
Orbital charges calculation

Last post by graeme « Mon Sep 06, 2021 5:33 pm
Replies: 1
by Y.Hao » Mon Sep 06, 2021 3:09 am

1 Replies

131285 Views

Last post by graeme
Mon Sep 06, 2021 5:33 pm
Ordering of charges in acf.dat

Last post by graeme « Sun Aug 29, 2021 6:23 pm
Replies: 1
by PapiD » Sun Aug 29, 2021 4:25 pm

1 Replies

145448 Views

Last post by graeme
Sun Aug 29, 2021 6:23 pm
Not able to visualize atomic volumes

Last post by graeme « Sat Aug 14, 2021 3:19 pm
Replies: 4
by silviob » Sun Mar 14, 2021 10:45 pm

4 Replies

207501 Views

Last post by graeme
Sat Aug 14, 2021 3:19 pm
CHGCAR file

Last post by graeme « Tue Jun 22, 2021 7:21 pm
Replies: 8
by rinochek » Wed Sep 14, 2016 3:49 pm

8 Replies

298402 Views

Last post by graeme
Tue Jun 22, 2021 7:21 pm
How to visualize AtIndex.dat and BvIndex.dat?

Last post by graeme « Wed Mar 24, 2021 6:17 pm
Replies: 1
by Mukesh » Mon Mar 22, 2021 1:22 am

1 Replies

134233 Views

Last post by graeme
Wed Mar 24, 2021 6:17 pm
CASTEP Core Charge + Grid Convergence

Last post by jajwb « Sat Feb 13, 2021 11:01 pm

by jajwb » Sat Feb 13, 2021 11:01 pm

0 Replies

229291 Views

Last post by jajwb
Sat Feb 13, 2021 11:01 pm
The calculated charge is quite different from the given ACF.dat in example

Last post by graeme « Wed Feb 03, 2021 5:42 am
Replies: 3
by cugmsn » Wed Feb 03, 2021 12:32 am

3 Replies

141575 Views

Last post by graeme
Wed Feb 03, 2021 5:42 am
Atomic Bader charge and charge transfer using Quantum Espresso

Last post by Hamza_ALLAL « Mon Dec 07, 2020 5:14 pm
Replies: 4
by Hamza_ALLAL » Fri Dec 04, 2020 7:42 pm

4 Replies

152686 Views

Last post by Hamza_ALLAL
Mon Dec 07, 2020 5:14 pm
Bader and voronoi analysis discrepancy

Last post by mykdia « Fri Oct 30, 2020 3:29 pm
Replies: 6
by mykdia » Fri Oct 30, 2020 1:54 am

6 Replies

186537 Views

Last post by mykdia
Fri Oct 30, 2020 3:29 pm
Printing BV for multiple atoms in a single file & unable to print BV for all atoms

Last post by graeme « Mon Oct 19, 2020 7:37 pm
Replies: 1
by Jatin19k » Tue Oct 13, 2020 8:46 pm

1 Replies

113469 Views

Last post by graeme
Mon Oct 19, 2020 7:37 pm
Comparative charge analysis

Last post by graeme « Sat Oct 10, 2020 4:35 pm
Replies: 1
by mykdia » Sat Oct 10, 2020 2:43 am

1 Replies

114178 Views

Last post by graeme
Sat Oct 10, 2020 4:35 pm
Missing source file?

Last post by yeehaw « Thu Oct 01, 2020 12:01 am
Replies: 2
by yeehaw » Fri Sep 25, 2020 4:05 pm

2 Replies

270543 Views

Last post by yeehaw
Thu Oct 01, 2020 12:01 am
Geometrical center of charge

Last post by jb23 « Tue Sep 22, 2020 9:20 pm

by jb23 » Tue Sep 22, 2020 9:20 pm

0 Replies

228587 Views

Last post by jb23
Tue Sep 22, 2020 9:20 pm
Voronoi partition

Last post by lkasillas77 « Wed Sep 16, 2020 6:16 am
Replies: 2
by lkasillas77 » Tue Sep 15, 2020 11:24 am

2 Replies

267917 Views

Last post by lkasillas77
Wed Sep 16, 2020 6:16 am
Method behind calculating dipoles from Bader code

Last post by graeme « Sat Sep 05, 2020 1:07 am
Replies: 1
by jarh3ad5 » Fri Sep 04, 2020 11:03 pm

1 Replies

127722 Views

Last post by graeme
Sat Sep 05, 2020 1:07 am
Bader charges

Last post by graeme « Tue Aug 25, 2020 3:31 pm
Replies: 6
by achar002 » Fri Sep 08, 2006 11:15 pm

6 Replies

327850 Views

Last post by graeme
Tue Aug 25, 2020 3:31 pm
bader tells different atomic charges of O2

Last post by graeme « Sat May 16, 2020 5:02 pm
Replies: 1
by hakuna » Thu Apr 30, 2020 11:34 am

1 Replies

178653 Views

Last post by graeme
Sat May 16, 2020 5:02 pm
Atomic boundary trace or contours in a slice of a super-cell

Last post by skm « Thu Feb 27, 2020 6:30 am
Replies: 19
by skm » Sat Dec 21, 2019 12:47 pm
1

2
19 Replies

1001037 Views

Last post by skm
Thu Feb 27, 2020 6:30 am
Problem while running bader charge Calculation

Last post by zahra « Sun Jan 26, 2020 5:20 am
Replies: 9
by sgy002 » Tue Nov 13, 2018 11:22 pm

9 Replies

360610 Views

Last post by zahra
Sun Jan 26, 2020 5:20 am
Bader Charge analysis

Last post by graeme « Wed Dec 18, 2019 2:21 am
Replies: 27
by Chaure » Tue Dec 03, 2019 11:58 pm
1

2
27 Replies

1357757 Views

Last post by graeme
Wed Dec 18, 2019 2:21 am
Bader script is not responding while calculating Bader charge

Last post by graeme « Fri Nov 22, 2019 6:48 pm
Replies: 5
by TimmonsWang » Fri Nov 22, 2019 5:41 pm

5 Replies

338536 Views

Last post by graeme
Fri Nov 22, 2019 6:48 pm
polarized calculation

Last post by erichuff « Fri Aug 30, 2019 7:31 am

by erichuff » Fri Aug 30, 2019 7:31 am

0 Replies

349854 Views

Last post by erichuff
Fri Aug 30, 2019 7:31 am
Zero charge on hydrogen

Last post by kapildevsharma « Sat Aug 17, 2019 3:01 pm
Replies: 2
by kapildevsharma » Fri Aug 16, 2019 8:57 pm

2 Replies

397177 Views

Last post by kapildevsharma
Sat Aug 17, 2019 3:01 pm

New Topic

403 topics

Page 1 of 9
- Jump to page:
1
2
3
4
5
…
9
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