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bader charges in bulk GaN

Last post by Manjusha « Wed Jul 29, 2015 2:33 pm

by Manjusha » Wed Jul 29, 2015 2:33 pm

0 Replies

34029 Views

Last post by Manjusha
Wed Jul 29, 2015 2:33 pm
Bader charge by using VASP and Siesta

Last post by xi007 « Thu Jul 16, 2015 9:29 pm
Replies: 6
by xi007 » Tue Jul 14, 2015 1:12 pm

6 Replies

29339 Views

Last post by xi007
Thu Jul 16, 2015 9:29 pm
svn version of bader compilling failed.

Last post by hongyi « Mon Jul 06, 2015 1:00 am
Replies: 7
by hongyi » Wed Jul 01, 2015 11:34 pm

7 Replies

371703 Views

Last post by hongyi
Mon Jul 06, 2015 1:00 am
Bader charge vs. oxidation state

Last post by Neutrino « Thu Jun 04, 2015 3:03 pm
Replies: 4
by jzaffran » Sun Apr 12, 2015 9:52 pm

4 Replies

256519 Views

Last post by Neutrino
Thu Jun 04, 2015 3:03 pm
Bader Parameters (BCP, Energy Densities)

Last post by tkraemer « Thu May 14, 2015 12:24 pm

by tkraemer » Thu May 14, 2015 12:24 pm

0 Replies

31535 Views

Last post by tkraemer
Thu May 14, 2015 12:24 pm
Do not set LAECHG=.TRUE. in the new VASP version?

Last post by jianmin « Wed May 13, 2015 2:11 am
Replies: 2
by jianmin » Thu May 07, 2015 4:29 am

2 Replies

119502 Views

Last post by jianmin
Wed May 13, 2015 2:11 am
Bader edges less sharp?

Last post by graeme « Wed Feb 11, 2015 1:43 pm
Replies: 1
by arwa68 » Wed Feb 11, 2015 9:32 am

1 Replies

17240 Views

Last post by graeme
Wed Feb 11, 2015 1:43 pm
How to edit main.F

Last post by graeme « Fri Feb 06, 2015 6:56 pm

by graeme » Fri Feb 06, 2015 6:56 pm

0 Replies

28421 Views

Last post by graeme
Fri Feb 06, 2015 6:56 pm
the magnetic moment

Last post by halil54 « Tue Jan 13, 2015 9:52 am
Replies: 9
by Fadwa » Wed Nov 05, 2014 3:15 pm

9 Replies

439312 Views

Last post by halil54
Tue Jan 13, 2015 9:52 am
Incorrect electron number in high NGX(Y,Z)F

Last post by graeme « Fri Dec 26, 2014 1:57 pm
Replies: 1
by jejung » Thu Dec 25, 2014 7:22 pm

1 Replies

16312 Views

Last post by graeme
Fri Dec 26, 2014 1:57 pm
Yu and Trinkle refinment

Last post by graeme « Thu Dec 18, 2014 2:40 pm
Replies: 1
by arwa68 » Thu Dec 18, 2014 10:01 am

1 Replies

18918 Views

Last post by graeme
Thu Dec 18, 2014 2:40 pm
Bader charge and spin in noncollinear calculations

Last post by Neutrino « Wed Dec 17, 2014 3:17 pm
Replies: 2
by Neutrino » Wed Dec 17, 2014 1:59 am

2 Replies

128685 Views

Last post by Neutrino
Wed Dec 17, 2014 3:17 pm
Opposite charges trend as experiment for PdRu Surface Model

Last post by diana « Wed Dec 17, 2014 9:29 am
Replies: 2
by diana » Tue Dec 16, 2014 4:57 am

2 Replies

18415 Views

Last post by diana
Wed Dec 17, 2014 9:29 am
Can Bader provide charge for each atom?

Last post by arwa68 « Tue Dec 16, 2014 1:38 pm

by arwa68 » Tue Dec 16, 2014 1:38 pm

0 Replies

28801 Views

Last post by arwa68
Tue Dec 16, 2014 1:38 pm
Charge transfer between two different orbitals in one atom

Last post by xph « Fri Dec 12, 2014 12:52 am
Replies: 3
by s.zarrini » Tue Dec 09, 2014 3:32 pm

3 Replies

288223 Views

Last post by xph
Fri Dec 12, 2014 12:52 am
Connection to original Bader theory

Last post by graeme « Sat Dec 06, 2014 4:44 pm
Replies: 1
by coreyoses » Sat Dec 06, 2014 3:25 am

1 Replies

15760 Views

Last post by graeme
Sat Dec 06, 2014 4:44 pm
spin on each atom

Last post by graeme « Fri Nov 14, 2014 3:09 pm
Replies: 3
by Fadwa » Fri Nov 14, 2014 1:19 pm

3 Replies

223426 Views

Last post by graeme
Fri Nov 14, 2014 3:09 pm
Incorrect number of electrons and total charge

Last post by graeme « Sat Nov 08, 2014 3:56 am
Replies: 7
by Adam » Thu Nov 06, 2014 6:15 am

7 Replies

246201 Views

Last post by graeme
Sat Nov 08, 2014 3:56 am
Magnetic Moment

Last post by panwang « Fri Oct 24, 2014 1:56 pm
Replies: 6
by lanli2007 » Mon Aug 11, 2008 7:50 pm

6 Replies

116585 Views

Last post by panwang
Fri Oct 24, 2014 1:56 pm
LAECHG ---> soft and augmentation electrons

Last post by graeme « Tue Sep 16, 2014 4:22 pm
Replies: 1
by s.zarrini » Fri Sep 05, 2014 11:13 pm

1 Replies

167415 Views

Last post by graeme
Tue Sep 16, 2014 4:22 pm
Min Distance

Last post by graeme « Mon Aug 25, 2014 1:57 am
Replies: 15
by adam2412 » Thu Jul 03, 2014 2:14 pm
1

2
15 Replies

475287 Views

Last post by graeme
Mon Aug 25, 2014 1:57 am
Questions for bader calculation on perfect graphene sheet

Last post by dynamic34 « Tue Jul 22, 2014 4:24 am
Replies: 4
by dynamic34 » Thu Jul 10, 2014 6:32 am

4 Replies

25644 Views

Last post by dynamic34
Tue Jul 22, 2014 4:24 am
Basic questions about BADAR

Last post by graeme « Mon Jun 23, 2014 1:20 pm
Replies: 9
by kambiz » Thu Feb 02, 2012 1:25 am

9 Replies

286558 Views

Last post by graeme
Mon Jun 23, 2014 1:20 pm
chgsum.pl cannot be downloaded

Last post by graeme « Sat Jun 21, 2014 10:51 pm
Replies: 4
by adam2412 » Sat Jun 21, 2014 3:19 pm

4 Replies

171484 Views

Last post by graeme
Sat Jun 21, 2014 10:51 pm
Install problem

Last post by wc5879 « Thu May 22, 2014 8:44 pm
Replies: 3
by fatimazahra » Fri Apr 11, 2014 9:31 am

3 Replies

230272 Views

Last post by wc5879
Thu May 22, 2014 8:44 pm
file does not exist

Last post by graeme « Mon Apr 14, 2014 2:37 pm
Replies: 1
by Starmandi » Tue Apr 01, 2014 5:52 am

1 Replies

17466 Views

Last post by graeme
Mon Apr 14, 2014 2:37 pm
dummy questions about Bader charges

Last post by graeme « Mon Apr 14, 2014 2:34 pm
Replies: 1
by kambiz » Mon Apr 14, 2014 7:53 am

1 Replies

100524 Views

Last post by graeme
Mon Apr 14, 2014 2:34 pm
Bader charges for symmetric molecules (II)

Last post by andyrox « Wed Jan 29, 2014 3:38 pm
Replies: 2
by andyrox » Tue Jan 14, 2014 2:47 pm

2 Replies

19912 Views

Last post by andyrox
Wed Jan 29, 2014 3:38 pm
Fortran Runtime Error: Very large Bad number

Last post by ChrisG « Wed Jan 29, 2014 12:32 pm

by ChrisG » Wed Jan 29, 2014 12:32 pm

0 Replies

26572 Views

Last post by ChrisG
Wed Jan 29, 2014 12:32 pm
about chgsum.pl

Last post by 3dip.msu « Tue Jan 14, 2014 2:49 am
Replies: 2
by haoshuang » Thu Nov 07, 2013 2:14 am

2 Replies

20706 Views

Last post by 3dip.msu
Tue Jan 14, 2014 2:49 am
Bader charges for symmetric molecules

Last post by andyrox « Mon Jan 13, 2014 3:44 pm

by andyrox » Mon Jan 13, 2014 3:44 pm

0 Replies

24103 Views

Last post by andyrox
Mon Jan 13, 2014 3:44 pm
Bader analysis of transition metal for Gaussian cube file

Last post by graeme « Mon Dec 30, 2013 3:26 am
Replies: 3
by gwlsw890118 » Sun Dec 29, 2013 12:13 pm

3 Replies

22747 Views

Last post by graeme
Mon Dec 30, 2013 3:26 am
In molecule Hydrogen Sulphur, hydrogen atom is negative.

Last post by quakeliu « Sun Dec 08, 2013 5:50 am

by quakeliu » Sun Dec 08, 2013 5:50 am

0 Replies

22637 Views

Last post by quakeliu
Sun Dec 08, 2013 5:50 am
Error during compiling a custom makefile

Last post by graeme « Wed Nov 27, 2013 5:06 pm
Replies: 3
by andyrox » Mon Nov 25, 2013 10:54 am

3 Replies

21892 Views

Last post by graeme
Wed Nov 27, 2013 5:06 pm
dipole (and quadrupole) orientation

Last post by graeme « Sat Nov 23, 2013 7:15 am
Replies: 1
by davide.tiana » Fri Nov 22, 2013 6:34 pm

1 Replies

15835 Views

Last post by graeme
Sat Nov 23, 2013 7:15 am
Bader failure for Si(100)-2x1

Last post by kai « Thu Oct 03, 2013 7:45 pm
Replies: 1
by imcnab » Fri Sep 02, 2011 8:19 pm

1 Replies

189334 Views

Last post by kai
Thu Oct 03, 2013 7:45 pm
How To get MODECAR?

Last post by wilson « Wed Sep 25, 2013 6:00 am
Replies: 1
by edenantish » Wed May 22, 2013 4:23 am

1 Replies

17066 Views

Last post by wilson
Wed Sep 25, 2013 6:00 am
Overestimation of Ce and Pr Core Charges in Their Bulk

Last post by pcntsfad « Mon Sep 23, 2013 5:45 am
Replies: 1
by pcntsfad » Mon Sep 23, 2013 5:40 am

1 Replies

15880 Views

Last post by pcntsfad
Mon Sep 23, 2013 5:45 am
how to check the number of NG(X,Y,Z) is large enough?

Last post by saeedeh « Thu Aug 22, 2013 1:02 pm
Replies: 1
by sara-ni » Tue Jul 30, 2013 5:58 am

1 Replies

17506 Views

Last post by saeedeh
Thu Aug 22, 2013 1:02 pm
addgrid

Last post by graeme « Sat Jul 27, 2013 6:52 am
Replies: 4
by AMG » Mon Mar 25, 2013 2:15 pm

4 Replies

29109 Views

Last post by graeme
Sat Jul 27, 2013 6:52 am
two atoms of the same element, charge transfer not 0

Last post by graeme « Sat Jun 29, 2013 1:21 pm
Replies: 5
by terencelz » Fri Jun 14, 2013 2:21 am

5 Replies

24430 Views

Last post by graeme
Sat Jun 29, 2013 1:21 pm
Band decomposed charge with in an atomic volume

Last post by aqua1974 « Wed Jun 19, 2013 8:56 am

by aqua1974 » Wed Jun 19, 2013 8:56 am

0 Replies

51319 Views

Last post by aqua1974
Wed Jun 19, 2013 8:56 am
Problems when compiling VASP with bdrpro.F

Last post by ecustman « Wed Jun 19, 2013 8:36 am

by ecustman » Wed Jun 19, 2013 8:36 am

0 Replies

22260 Views

Last post by ecustman
Wed Jun 19, 2013 8:36 am
Problems to analyse the PDOS in Bader volume

Last post by edenantish « Fri Jun 07, 2013 2:44 pm
Replies: 2
by edenantish » Thu Jun 06, 2013 8:51 pm

2 Replies

19333 Views

Last post by edenantish
Fri Jun 07, 2013 2:44 pm
autoconf/automake

Last post by nicolasbock « Thu May 30, 2013 7:31 pm
Replies: 2
by nicolasbock » Tue May 28, 2013 9:15 pm

2 Replies

79781 Views

Last post by nicolasbock
Thu May 30, 2013 7:31 pm
bader charges with vasp

Last post by graeme « Thu May 23, 2013 3:05 pm
Replies: 1
by simha2001 » Thu May 23, 2013 8:32 am

1 Replies

20547 Views

Last post by graeme
Thu May 23, 2013 3:05 pm
How to calculate the charge transfer using bader charges

Last post by graeme « Thu May 23, 2013 1:15 pm
Replies: 7
by phyzsj » Sat May 11, 2013 8:54 am

7 Replies

35297 Views

Last post by graeme
Thu May 23, 2013 1:15 pm
null bader charges

Last post by graeme « Wed May 15, 2013 3:00 pm
Replies: 1
by edward.deira » Wed May 15, 2013 10:36 am

1 Replies

20685 Views

Last post by graeme
Wed May 15, 2013 3:00 pm
Difficulty in compiling "DOS projection in Bader volume"

Last post by ross « Fri May 10, 2013 12:04 pm
Replies: 1
by ross » Tue May 07, 2013 12:38 pm

1 Replies

116611 Views

Last post by ross
Fri May 10, 2013 12:04 pm
DOS Projection in Bader Volumes (total charge problem)

Last post by alicewumin « Mon Apr 22, 2013 8:31 am

by alicewumin » Mon Apr 22, 2013 8:31 am

0 Replies

25776 Views

Last post by alicewumin
Mon Apr 22, 2013 8:31 am

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