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Last post by digiamoz « Fri Jan 15, 2021 8:05 pm
Replies: 36
by graeme » Tue Apr 26, 2005 3:35 pm
1

2

3
36 Replies

127337 Views

Last post by digiamoz
Fri Jan 15, 2021 8:05 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

86402 Views

Last post by zwmiracle
Tue Jan 22, 2013 3:54 am
bond critical points

Last post by wc5879 « Thu Dec 31, 2020 5:37 am
Replies: 7
by lkasillas77 » Tue Sep 15, 2020 11:28 am

7 Replies

1746 Views

Last post by wc5879
Thu Dec 31, 2020 5:37 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

735 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

995 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

1115 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

829 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

1191 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

1732 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

1136 Views

Last post by lkasillas77
Wed Sep 16, 2020 6:16 am
Error message "some volume not assigned"

Last post by jianmin « Tue Sep 15, 2020 2:28 am
Replies: 2
by jianmin » Mon Sep 14, 2020 3:25 am

2 Replies

1162 Views

Last post by jianmin
Tue Sep 15, 2020 2:28 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

1423 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

9683 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

11820 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
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2
19 Replies

17322 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

15599 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

20480 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

6825 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

8453 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

5597 Views

Last post by kapildevsharma
Sat Aug 17, 2019 3:01 pm
Charge transfer in solution!!

Last post by graeme « Mon Jul 01, 2019 1:29 pm
Replies: 1
by wayi » Mon Jul 01, 2019 4:34 am

1 Replies

5251 Views

Last post by graeme
Mon Jul 01, 2019 1:29 pm
More relaxation for Bader charge analysis

Last post by ibrahim « Tue Jun 25, 2019 12:39 am
Replies: 2
by ibrahim » Mon Jun 24, 2019 6:29 am

2 Replies

5737 Views

Last post by ibrahim
Tue Jun 25, 2019 12:39 am
AECCAR0 has NaN value

Last post by graeme « Fri May 31, 2019 7:39 pm
Replies: 3
by dhossain » Sat May 25, 2019 12:43 am

3 Replies

7125 Views

Last post by graeme
Fri May 31, 2019 7:39 pm
Could a fractional spin number be possible

Last post by jianmin « Fri Apr 12, 2019 7:44 am
Replies: 4
by jianmin » Wed Apr 10, 2019 12:43 am

4 Replies

7565 Views

Last post by jianmin
Fri Apr 12, 2019 7:44 am
Oxidation number

Last post by graeme « Wed Mar 06, 2019 3:35 pm
Replies: 1
by jmw » Wed Mar 06, 2019 12:41 pm

1 Replies

5168 Views

Last post by graeme
Wed Mar 06, 2019 3:35 pm
charge transfer from hydrogen to MoTe2

Last post by graeme « Mon Feb 25, 2019 3:23 pm
Replies: 3
by priyanka » Sun Feb 24, 2019 4:03 am

3 Replies

6828 Views

Last post by graeme
Mon Feb 25, 2019 3:23 pm
Error: Invalid decimal character . was detected

Last post by ryu27 « Fri Feb 22, 2019 10:30 am
Replies: 2
by ryu27 » Wed Jan 30, 2019 7:24 am

2 Replies

7949 Views

Last post by ryu27
Fri Feb 22, 2019 10:30 am
bader anlaysis for charged vacancy defect

Last post by graeme « Tue Jan 29, 2019 1:12 pm
Replies: 5
by alokrs » Sat Jan 26, 2019 10:44 am

5 Replies

12713 Views

Last post by graeme
Tue Jan 29, 2019 1:12 pm
Questions on increase accuracy of Bader charges

Last post by graeme « Tue Jan 08, 2019 1:23 am
Replies: 1
by gaoxuew » Tue Jan 08, 2019 12:48 am

1 Replies

7229 Views

Last post by graeme
Tue Jan 08, 2019 1:23 am
Charge Density Difference

Last post by Merkartal « Wed Dec 19, 2018 9:49 pm
Replies: 2
by Merkartal » Sat Dec 15, 2018 2:33 pm

2 Replies

9007 Views

Last post by Merkartal
Wed Dec 19, 2018 9:49 pm
Bader Charge Calculation Analysis

Last post by sgy002 « Mon Dec 10, 2018 11:20 pm

by sgy002 » Mon Dec 10, 2018 11:20 pm

0 Replies

30546 Views

Last post by sgy002
Mon Dec 10, 2018 11:20 pm
The command "chgsplit.pl CHGCAR" freezes

Last post by graeme « Thu Oct 25, 2018 1:59 am
Replies: 11
by jianmin » Thu Oct 18, 2018 12:35 am

11 Replies

18113 Views

Last post by graeme
Thu Oct 25, 2018 1:59 am
Charge partitioning issues in cell with vacuum

Last post by jefflowe « Fri Oct 12, 2018 4:03 pm
Replies: 5
by jefflowe » Thu Oct 11, 2018 6:48 pm

5 Replies

11878 Views

Last post by jefflowe
Fri Oct 12, 2018 4:03 pm
Number of data grids not match with each other

Last post by graeme « Thu Oct 11, 2018 2:32 pm
Replies: 3
by DavidL » Thu Oct 11, 2018 7:06 am

3 Replies

9783 Views

Last post by graeme
Thu Oct 11, 2018 2:32 pm
Cube File not working with Bader Analysis

Last post by graeme « Sun Aug 12, 2018 3:11 am
Replies: 2
by itando01 » Thu Aug 02, 2018 6:52 pm

2 Replies

11552 Views

Last post by graeme
Sun Aug 12, 2018 3:11 am
Very Large Charges From Bader

Last post by benmcomer « Tue Jul 24, 2018 1:34 pm
Replies: 3
by benmcomer » Mon Jul 23, 2018 8:37 pm

3 Replies

10844 Views

Last post by benmcomer
Tue Jul 24, 2018 1:34 pm
Bader charge analysis with -ref to CHGCAR_sum

Last post by zahra « Fri Jul 06, 2018 9:03 pm
Replies: 4
by zahra » Tue Jul 03, 2018 5:47 pm

4 Replies

14884 Views

Last post by zahra
Fri Jul 06, 2018 9:03 pm
Bader code paused during an analysis

Last post by jianmin « Wed Jul 04, 2018 2:00 am
Replies: 8
by jianmin » Tue Jun 26, 2018 6:26 am

8 Replies

21448 Views

Last post by jianmin
Wed Jul 04, 2018 2:00 am
Points assigned to a maxima

Last post by graeme « Wed Jun 20, 2018 4:46 pm
Replies: 3
by Vishal » Wed Jun 20, 2018 8:01 am

3 Replies

13272 Views

Last post by graeme
Wed Jun 20, 2018 4:46 pm
Surface of maximum charge density

Last post by graeme « Tue Jun 19, 2018 2:59 pm
Replies: 5
by Vishal » Fri Jun 15, 2018 2:16 pm

5 Replies

16870 Views

Last post by graeme
Tue Jun 19, 2018 2:59 pm
Determining the valence Charge on an atom

Last post by itando01 « Thu Jun 14, 2018 7:35 pm
Replies: 2
by itando01 » Thu Jun 14, 2018 5:57 pm

2 Replies

11560 Views

Last post by itando01
Thu Jun 14, 2018 7:35 pm
Do I need to compile Bader code into Vasp Code

Last post by itando01 « Thu Jun 14, 2018 12:49 pm
Replies: 4
by itando01 » Wed Jun 13, 2018 12:33 pm

4 Replies

14176 Views

Last post by itando01
Thu Jun 14, 2018 12:49 pm
Visualising bader volumes

Last post by Vishal « Wed Jun 13, 2018 9:13 am
Replies: 2
by Vishal » Tue Jun 12, 2018 2:43 pm

2 Replies

12256 Views

Last post by Vishal
Wed Jun 13, 2018 9:13 am
Zero Charge even with LAECHG

Last post by ibrahim « Sun Jun 03, 2018 7:31 am
Replies: 4
by ibrahim » Fri Jun 01, 2018 2:00 am

4 Replies

13637 Views

Last post by ibrahim
Sun Jun 03, 2018 7:31 am
Bader Error when readin very large cube file

Last post by nhanhieulogo « Wed May 09, 2018 7:32 pm
Replies: 12
by fangliu » Mon Feb 05, 2018 3:34 pm

12 Replies

25679 Views

Last post by nhanhieulogo
Wed May 09, 2018 7:32 pm
Getting confused with the direction of charge transfer

Last post by graeme « Wed Apr 18, 2018 10:21 pm

by graeme » Wed Apr 18, 2018 10:21 pm

0 Replies

14537 Views

Last post by graeme
Wed Apr 18, 2018 10:21 pm
Comparing Bader charge difference with z-averaged charge difference

Last post by somil « Tue Apr 17, 2018 7:14 pm

by somil » Tue Apr 17, 2018 7:14 pm

0 Replies

16018 Views

Last post by somil
Tue Apr 17, 2018 7:14 pm
about PROCAR

Last post by hakuna « Thu Mar 29, 2018 8:55 am

by hakuna » Thu Mar 29, 2018 8:55 am

0 Replies

16721 Views

Last post by hakuna
Thu Mar 29, 2018 8:55 am
charge analysis with orbitals

Last post by nigma « Wed Jan 31, 2018 1:58 pm
Replies: 4
by nigma » Tue Jan 30, 2018 8:30 am

4 Replies

14539 Views

Last post by nigma
Wed Jan 31, 2018 1:58 pm
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

12000 Views

Last post by Toni
Thu Jan 18, 2018 12:34 pm

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