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Last post by graeme « Mon Nov 13, 2017 10:04 pm
Replies: 35
by graeme » Tue Apr 26, 2005 3:35 pm
1

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3
35 Replies

166946 Views

Last post by graeme
Mon Nov 13, 2017 10:04 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

113077 Views

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

110 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

130 Views

Last post by graeme
Mon Apr 25, 2022 5:54 pm
Why the charge is zero?

Last post by graeme « Fri Mar 04, 2022 6:25 pm
Replies: 1
by Alex-LW » Fri Mar 04, 2022 3:21 pm

1 Replies

434 Views

Last post by graeme
Fri Mar 04, 2022 6:25 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

844 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

2671 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

688 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

893 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

1993 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

18049 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

1942 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

953 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

971 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

5962 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

25890 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

5106 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

6713 Views

Last post by jajwb
Sat Feb 13, 2021 11:01 pm
which() command can find executable only with ./

Last post by Villelaa « Tue Feb 09, 2021 11:29 am

by Villelaa » Tue Feb 09, 2021 11:29 am

0 Replies

6704 Views

Last post by Villelaa
Tue Feb 09, 2021 11:29 am
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

6017 Views

Last post by graeme
Wed Feb 03, 2021 5:42 am
Bader charge on each atom is different?

Last post by graeme « Wed Jan 27, 2021 4:01 pm
Replies: 1
by KimberlyLondon » Wed Jan 27, 2021 12:48 pm

1 Replies

5330 Views

Last post by graeme
Wed Jan 27, 2021 4:01 pm
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

7866 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

8713 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

6230 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

5773 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

6731 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

8771 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

6854 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

6737 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

6300 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

18020 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

17427 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

33595 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

24824 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

39940 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

13693 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

16866 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

11874 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

11046 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

11153 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

12850 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

13728 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

10101 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

12526 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

14191 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

19494 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

12164 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

14612 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

39129 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

27422 Views

Last post by graeme
Thu Oct 25, 2018 1:59 am

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