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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

188789 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

27374 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

203167 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

20463 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

26072 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

28704 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

33408 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

22316 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

25276 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

194068 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

424441 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

31408 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

26150 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

25262 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

25432 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

149595 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

332026 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

28629 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

34409 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

25524 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

31057 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

26787 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

164690 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

50458 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

143435 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

143714 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

182773 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

27947 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

165115 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

176638 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

133874 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

28857 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

38617 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

22244 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

22566 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

22569 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

36964 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

19766 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

41616 Views

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

Last post by graeme « Sun Aug 27, 2017 4:04 pm
Replies: 16
by PPK » Wed Aug 19, 2015 10:18 am
1

2
16 Replies

92176 Views

Last post by graeme
Sun Aug 27, 2017 4:04 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

104977 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

167141 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

18774 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

18664 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

35439 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

18314 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

170538 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

19247 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

646218 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

22341 Views

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

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