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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
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3
35 Replies

48850 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
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2

3
31 Replies

32768 Views

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

1400 Views

Last post by nhanhieulogo
Wed May 09, 2018 7:32 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

99 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

284 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

641 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

791 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

631 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

606 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

839 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

7267 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

849 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

820 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

716 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

1506 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

749 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

632 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
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2
16 Replies

7230 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

908 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

859 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

807 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

1105 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

1765 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

900 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

1530 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

1071 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
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2
22 Replies

5840 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

1519 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

1105 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

1214 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

1183 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

8375 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

2359 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

1237 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

1585 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

2700 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

2157 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

1553 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

1591 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

2596 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

1208 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

1266 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

1432 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

1728 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

1342 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

1316 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

2281 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

1104 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

3852 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

1840 Views

Last post by graeme
Sat Jul 16, 2016 9:07 pm

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