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voronoi population: output?

Last post by Wenjie « Wed Dec 02, 2009 6:05 pm
Replies: 3
by golan » Wed Jul 29, 2009 12:44 pm

3 Replies

82821 Views

Last post by Wenjie
Wed Dec 02, 2009 6:05 pm
What can we get from the Bader approach?

Last post by graeme « Tue Nov 24, 2009 3:58 am
Replies: 1
by chengdaojian » Mon Nov 23, 2009 11:34 am

1 Replies

8944 Views

Last post by graeme
Tue Nov 24, 2009 3:58 am
how to obtain the total number of electrons for bader?

Last post by ice_rain « Mon Nov 23, 2009 1:47 pm
Replies: 2
by ice_rain » Tue Nov 17, 2009 2:09 am

2 Replies

126028 Views

Last post by ice_rain
Mon Nov 23, 2009 1:47 pm
calculating dipole moments

Last post by willow « Mon Nov 02, 2009 3:49 pm
Replies: 2
by willow » Mon Nov 02, 2009 11:53 am

2 Replies

12795 Views

Last post by willow
Mon Nov 02, 2009 3:49 pm
charge integration using CHGCAR

Last post by graeme « Mon Oct 19, 2009 5:49 pm
Replies: 1
by jackchouzy » Mon Oct 19, 2009 9:16 am

1 Replies

8888 Views

Last post by graeme
Mon Oct 19, 2009 5:49 pm
charge distribution on grid points

Last post by zhangyg « Fri Sep 11, 2009 7:28 am
Replies: 4
by zhangyg » Thu Sep 10, 2009 4:42 pm

4 Replies

12697 Views

Last post by zhangyg
Fri Sep 11, 2009 7:28 am
Can the CHG file also be analyzed?

Last post by zhangyg « Sun Sep 06, 2009 11:48 am
Replies: 2
by zhangyg » Sun Sep 06, 2009 3:05 am

2 Replies

9812 Views

Last post by zhangyg
Sun Sep 06, 2009 11:48 am
segmentation fault

Last post by mdasta « Sat Sep 05, 2009 9:04 pm
Replies: 2
by mdasta » Wed Sep 02, 2009 10:27 pm

2 Replies

10732 Views

Last post by mdasta
Sat Sep 05, 2009 9:04 pm
problem with bader and voronoi analysis from cube file

Last post by Wenjie « Thu Aug 06, 2009 10:55 pm
Replies: 1
by tanguy » Thu Aug 06, 2009 1:00 pm

1 Replies

56226 Views

Last post by Wenjie
Thu Aug 06, 2009 10:55 pm
soft and augmentation electrons

Last post by graeme « Fri Jul 24, 2009 6:45 pm
Replies: 1
by giacsport » Fri Jul 24, 2009 10:10 am

1 Replies

14748 Views

Last post by graeme
Fri Jul 24, 2009 6:45 pm
seeming infinite loop in charge_mod.f90

Last post by tholme « Mon Jul 06, 2009 8:43 pm
Replies: 3
by tholme » Thu Jul 02, 2009 12:46 am

3 Replies

83470 Views

Last post by tholme
Mon Jul 06, 2009 8:43 pm
Bader Charge for H

Last post by graeme « Fri Jul 03, 2009 5:19 pm
Replies: 1
by saboud » Thu Jul 02, 2009 8:39 pm

1 Replies

7772 Views

Last post by graeme
Fri Jul 03, 2009 5:19 pm
magmon of atom

Last post by graeme « Mon Jun 01, 2009 2:23 am
Replies: 1
by xfh00 » Sat May 30, 2009 12:07 pm

1 Replies

12533 Views

Last post by graeme
Mon Jun 01, 2009 2:23 am
Strange results in Bader volumes

Last post by graeme « Fri May 08, 2009 2:20 am
Replies: 6
by martorell » Mon Mar 16, 2009 2:41 pm

6 Replies

16149 Views

Last post by graeme
Fri May 08, 2009 2:20 am
can the vasp code before 4.6.31 calculate Bader?

Last post by graeme « Mon Apr 06, 2009 5:34 pm
Replies: 1
by ice_rain » Mon Apr 06, 2009 4:57 pm

1 Replies

102515 Views

Last post by graeme
Mon Apr 06, 2009 5:34 pm
Bader and .cube files of non-orthogonal cells

Last post by ymantz « Fri Mar 06, 2009 11:10 pm

by ymantz » Fri Mar 06, 2009 11:10 pm

0 Replies

30569 Views

Last post by ymantz
Fri Mar 06, 2009 11:10 pm
Laplacian of charge density

Last post by minyu2 « Tue Feb 24, 2009 10:57 pm
Replies: 2
by erogen » Mon Dec 17, 2007 2:39 am

2 Replies

91591 Views

Last post by minyu2
Tue Feb 24, 2009 10:57 pm
bader problem about paw GGA Ga

Last post by yangjio4849 « Tue Feb 24, 2009 1:22 pm
Replies: 2
by yangjio4849 » Sun Feb 22, 2009 1:11 pm

2 Replies

10376 Views

Last post by yangjio4849
Tue Feb 24, 2009 1:22 pm
Bader charges of two Zr atoms

Last post by graeme « Thu Feb 19, 2009 11:11 pm
Replies: 2
by ymantz » Tue Feb 17, 2009 8:47 pm

2 Replies

30996 Views

Last post by graeme
Thu Feb 19, 2009 11:11 pm
Question about CHGCAR ?

Last post by Wenjie « Sat Feb 14, 2009 4:38 am
Replies: 3
by Damien » Thu Nov 13, 2008 3:26 pm

3 Replies

93508 Views

Last post by Wenjie
Sat Feb 14, 2009 4:38 am
Bizarre charges for Ag(111)

Last post by mhyman « Mon Jan 05, 2009 2:31 pm
Replies: 4
by mhyman » Tue Dec 23, 2008 5:20 pm

4 Replies

14033 Views

Last post by mhyman
Mon Jan 05, 2009 2:31 pm
the total charge

Last post by hlzya « Thu Jan 01, 2009 4:38 pm
Replies: 2
by hlzya » Wed Dec 31, 2008 3:48 pm

2 Replies

159586 Views

Last post by hlzya
Thu Jan 01, 2009 4:38 pm
bader analysis with USPP

Last post by graeme « Sun Dec 28, 2008 1:49 am
Replies: 3
by lanjh » Mon Dec 22, 2008 10:08 am

3 Replies

115006 Views

Last post by graeme
Sun Dec 28, 2008 1:49 am
Charge in a Si,Al,Si oxide

Last post by graeme « Thu Dec 04, 2008 5:43 pm
Replies: 2
by pmignon » Thu Dec 04, 2008 1:07 pm

2 Replies

9129 Views

Last post by graeme
Thu Dec 04, 2008 5:43 pm
Bader test case on vasp

Last post by andri « Thu Nov 20, 2008 12:28 am
Replies: 2
by kongning » Wed Nov 19, 2008 2:15 am

2 Replies

126473 Views

Last post by andri
Thu Nov 20, 2008 12:28 am
Bader -b option

Last post by carlossiero « Wed Nov 19, 2008 7:08 am
Replies: 2
by carlossiero » Tue Nov 18, 2008 2:06 pm

2 Replies

9308 Views

Last post by carlossiero
Wed Nov 19, 2008 7:08 am
Difference in charges

Last post by sameer « Fri Nov 14, 2008 1:03 am
Replies: 2
by sameer » Thu Nov 13, 2008 9:25 pm

2 Replies

138097 Views

Last post by sameer
Fri Nov 14, 2008 1:03 am
Bader scrip visualization

Last post by graeme « Wed Oct 22, 2008 6:35 am
Replies: 3
by saikat » Mon Oct 20, 2008 2:18 pm

3 Replies

18473 Views

Last post by graeme
Wed Oct 22, 2008 6:35 am
Format of volume list

Last post by tolsen « Mon Oct 20, 2008 9:54 am
Replies: 2
by tolsen » Thu Oct 16, 2008 7:47 am

2 Replies

9416 Views

Last post by tolsen
Mon Oct 20, 2008 9:54 am
Bader analysis on surface

Last post by graeme « Fri Oct 10, 2008 10:09 pm
Replies: 3
by cwandtj » Fri Oct 10, 2008 2:51 pm

3 Replies

139034 Views

Last post by graeme
Fri Oct 10, 2008 10:09 pm
Bader analysis with core charges in VASP

Last post by graeme « Mon Sep 15, 2008 7:54 pm
Replies: 1
by marinok » Mon Sep 15, 2008 5:39 pm

1 Replies

10302 Views

Last post by graeme
Mon Sep 15, 2008 7:54 pm
Charge difference Vs Bader analysis

Last post by graeme « Tue Sep 02, 2008 4:52 pm
Replies: 1
by eduard » Tue Sep 02, 2008 1:53 pm

1 Replies

79813 Views

Last post by graeme
Tue Sep 02, 2008 4:52 pm
FFT grid resolution convergence problem

Last post by guoh « Tue Aug 26, 2008 12:45 pm
Replies: 4
by guoh » Fri Aug 22, 2008 8:57 pm

4 Replies

212988 Views

Last post by guoh
Tue Aug 26, 2008 12:45 pm
LAECHG=.TRUE. problem

Last post by graeme « Tue Aug 05, 2008 2:17 pm
Replies: 5
by hunterdai » Thu Nov 01, 2007 5:50 pm

5 Replies

113405 Views

Last post by graeme
Tue Aug 05, 2008 2:17 pm
Charge of C atoms in graphite

Last post by graeme « Thu Jul 24, 2008 4:44 pm
Replies: 5
by yoshi » Sat Jul 19, 2008 1:06 pm

5 Replies

100463 Views

Last post by graeme
Thu Jul 24, 2008 4:44 pm
About local magnetization with VASP using RWIGS

Last post by graeme « Tue Jun 17, 2008 4:06 am
Replies: 3
by vietbac » Tue Jun 17, 2008 12:24 am

3 Replies

164233 Views

Last post by graeme
Tue Jun 17, 2008 4:06 am
Obtaining the dividing surfaces

Last post by graeme « Fri Jun 13, 2008 5:54 am
Replies: 5
by Carsten Rostgaard » Fri Jun 06, 2008 12:41 pm

5 Replies

19371 Views

Last post by graeme
Fri Jun 13, 2008 5:54 am
Voronoi analysis

Last post by graeme « Sat May 31, 2008 5:13 am
Replies: 1
by ryanp » Fri May 30, 2008 3:00 pm

1 Replies

8171 Views

Last post by graeme
Sat May 31, 2008 5:13 am
bader analysis on CASTEP charg_frm outputs.

Last post by graeme « Sat May 31, 2008 5:08 am
Replies: 5
by ryanp » Tue May 27, 2008 4:47 pm

5 Replies

16461 Views

Last post by graeme
Sat May 31, 2008 5:08 am
wrong bader charge for N

Last post by graeme « Thu Apr 17, 2008 10:03 pm
Replies: 1
by apci » Thu Apr 17, 2008 4:45 pm

1 Replies

8705 Views

Last post by graeme
Thu Apr 17, 2008 10:03 pm
Bader's volumes

Last post by graeme « Sun Apr 13, 2008 7:42 pm
Replies: 3
by VTur » Sat Apr 12, 2008 7:17 pm

3 Replies

11329 Views

Last post by graeme
Sun Apr 13, 2008 7:42 pm
zero bader charge!

Last post by fegg7502 « Wed Apr 09, 2008 11:25 pm
Replies: 4
by fegg7502 » Wed Apr 09, 2008 2:46 am

4 Replies

54674 Views

Last post by fegg7502
Wed Apr 09, 2008 11:25 pm
ECP in Gaussian and feature suggestion

Last post by alxypopov « Wed Apr 02, 2008 7:51 pm
Replies: 2
by alxypopov » Wed Mar 26, 2008 2:21 pm

2 Replies

11814 Views

Last post by alxypopov
Wed Apr 02, 2008 7:51 pm
For gga POTCAR

Last post by graeme « Wed Mar 19, 2008 2:11 am
Replies: 1
by poign9 » Tue Mar 18, 2008 10:44 pm

1 Replies

8401 Views

Last post by graeme
Wed Mar 19, 2008 2:11 am
Can bader handle a molecule standing on the box edge?

Last post by graeme « Sat Feb 23, 2008 3:36 pm
Replies: 1
by xyzzz » Sat Feb 23, 2008 6:53 am

1 Replies

8432 Views

Last post by graeme
Sat Feb 23, 2008 3:36 pm
RCORE vs MIN DIST

Last post by sindbad « Sat Feb 16, 2008 12:12 am
Replies: 12
by mark » Thu Feb 02, 2006 12:20 am

12 Replies

238715 Views

Last post by sindbad
Sat Feb 16, 2008 12:12 am
FFT grid

Last post by graeme « Fri Feb 01, 2008 6:06 pm
Replies: 3
by lastleaf » Thu Jan 31, 2008 2:38 am

3 Replies

14172 Views

Last post by graeme
Fri Feb 01, 2008 6:06 pm
Bader analysis with all-electron charge density possible ?

Last post by feng « Wed Jan 09, 2008 9:58 pm
Replies: 2
by feng » Wed Jan 09, 2008 10:14 am

2 Replies

13528 Views

Last post by feng
Wed Jan 09, 2008 9:58 pm
small minimum distance

Last post by yello « Tue Dec 25, 2007 5:20 am
Replies: 4
by yello » Sun Dec 23, 2007 7:57 pm

4 Replies

13957 Views

Last post by yello
Tue Dec 25, 2007 5:20 am
VASP Bader analysis error

Last post by wellsdm « Thu Nov 29, 2007 7:47 pm
Replies: 2
by wellsdm » Thu Nov 29, 2007 2:55 pm

2 Replies

12997 Views

Last post by wellsdm
Thu Nov 29, 2007 7:47 pm

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