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Last post

Bader analysis for determining hybridization

Last post by graeme « Wed Jan 25, 2012 2:20 am
Replies: 1
by eduard » Tue Jan 24, 2012 6:49 pm

1 Replies

7539 Views

Last post by graeme
Wed Jan 25, 2012 2:20 am
Different charges using vasp 5.2.11 and vasp 5.2.12

Last post by michelle « Tue Jan 10, 2012 3:34 am
Replies: 10
by michelle » Mon Jan 09, 2012 2:45 am

10 Replies

16528 Views

Last post by michelle
Tue Jan 10, 2012 3:34 am
vasp and total charge

Last post by mgrumski « Fri Dec 23, 2011 7:05 pm
Replies: 6
by mgrumski » Sun Nov 27, 2011 4:06 am

6 Replies

15128 Views

Last post by mgrumski
Fri Dec 23, 2011 7:05 pm
Reasonable charges?

Last post by anna_90 « Thu Dec 22, 2011 3:17 pm
Replies: 4
by anna_90 » Wed Dec 21, 2011 2:34 pm

4 Replies

8394 Views

Last post by anna_90
Thu Dec 22, 2011 3:17 pm
dipole moments using bader analysis

Last post by sampsa « Fri Dec 16, 2011 11:51 am

by sampsa » Fri Dec 16, 2011 11:51 am

0 Replies

8403 Views

Last post by sampsa
Fri Dec 16, 2011 11:51 am
basic question

Last post by graeme « Tue Nov 22, 2011 5:26 am
Replies: 1
by mgrumski » Tue Nov 22, 2011 4:42 am

1 Replies

6773 Views

Last post by graeme
Tue Nov 22, 2011 5:26 am
problem with the xyz coordinates in ACF.dat

Last post by graeme « Wed Nov 16, 2011 2:50 am
Replies: 3
by lgxyz » Fri Nov 11, 2011 4:51 am

3 Replies

8331 Views

Last post by graeme
Wed Nov 16, 2011 2:50 am
New user, problem with running Bader

Last post by graeme « Tue Sep 20, 2011 4:43 am
Replies: 3
by abood1160 » Tue Sep 20, 2011 2:17 am

3 Replies

8593 Views

Last post by graeme
Tue Sep 20, 2011 4:43 am
how to analyse the PDOS in Bader volume

Last post by ross « Thu Sep 01, 2011 4:25 pm

by ross » Thu Sep 01, 2011 4:25 pm

0 Replies

9337 Views

Last post by ross
Thu Sep 01, 2011 4:25 pm
how to calculate charge transfer in ACF.dat

Last post by graeme « Wed Aug 10, 2011 1:48 am
Replies: 1
by pooja » Tue Aug 09, 2011 4:45 am

1 Replies

7068 Views

Last post by graeme
Wed Aug 10, 2011 1:48 am
Linux Binaries

Last post by graeme « Mon Jul 04, 2011 11:52 pm
Replies: 1
by anital04 » Thu Jun 02, 2011 3:08 am

1 Replies

5138 Views

Last post by graeme
Mon Jul 04, 2011 11:52 pm
strange BCF.dat

Last post by graeme « Mon Jun 27, 2011 1:09 pm
Replies: 2
by jiddy » Mon Jun 13, 2011 6:50 pm

2 Replies

9272 Views

Last post by graeme
Mon Jun 27, 2011 1:09 pm
atomic charges from bader

Last post by graeme « Mon Jun 20, 2011 9:07 pm
Replies: 3
by jiddy » Tue May 31, 2011 10:52 pm

3 Replies

10282 Views

Last post by graeme
Mon Jun 20, 2011 9:07 pm
FFT-grid: 0 x 0 x 0 ?

Last post by yeehaw « Wed Jun 15, 2011 5:26 pm
Replies: 2
by yeehaw » Tue Feb 22, 2011 9:35 pm

2 Replies

8270 Views

Last post by yeehaw
Wed Jun 15, 2011 5:26 pm
DOS projected onto Bader volumes

Last post by paapu « Tue Jun 07, 2011 8:10 am
Replies: 3
by sig » Tue Mar 29, 2011 1:42 pm

3 Replies

11235 Views

Last post by paapu
Tue Jun 07, 2011 8:10 am
split_dos.ksh

Last post by graeme « Fri Jun 03, 2011 2:20 pm
Replies: 1
by paapu » Fri Jun 03, 2011 12:12 pm

1 Replies

6862 Views

Last post by graeme
Fri Jun 03, 2011 2:20 pm
Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Last post by paapu « Fri Jun 03, 2011 11:53 am

by paapu » Fri Jun 03, 2011 11:53 am

0 Replies

6313 Views

Last post by paapu
Fri Jun 03, 2011 11:53 am
Windows binaries

Last post by cmuhich « Tue May 31, 2011 10:16 pm
Replies: 4
by jbaltrus » Wed Nov 11, 2009 11:57 pm

4 Replies

8616 Views

Last post by cmuhich
Tue May 31, 2011 10:16 pm
how to increase the grid resolution in bader analysis?

Last post by graeme « Tue May 24, 2011 5:36 am
Replies: 3
by dswei0523 » Mon May 23, 2011 10:34 pm

3 Replies

8354 Views

Last post by graeme
Tue May 24, 2011 5:36 am
how to visualize bader result with VMD

Last post by graeme « Tue May 24, 2011 1:22 am
Replies: 1
by jiddy » Thu May 19, 2011 8:44 pm

1 Replies

8146 Views

Last post by graeme
Tue May 24, 2011 1:22 am
Asymmetric Charges in Graphene and bug(?) in output

Last post by graeme « Wed May 18, 2011 4:42 pm
Replies: 8
by L. Matthes » Mon May 09, 2011 3:54 pm

8 Replies

18275 Views

Last post by graeme
Wed May 18, 2011 4:42 pm
Calculating Charge Transfer using Bader Analysis

Last post by alex « Sun May 15, 2011 5:55 pm
Replies: 4
by nzk116 » Tue Sep 21, 2010 1:50 am

4 Replies

12767 Views

Last post by alex
Sun May 15, 2011 5:55 pm
Error from file chgcar_mod.f90 when running Bader Analysis

Last post by vasp22 « Mon May 09, 2011 2:21 pm
Replies: 2
by vasp22 » Mon Apr 18, 2011 12:17 pm

2 Replies

6412 Views

Last post by vasp22
Mon May 09, 2011 2:21 pm
chgcar_mod.f90 VASP input problems

Last post by paapu « Thu Apr 28, 2011 10:20 am
Replies: 2
by paapu » Wed Apr 27, 2011 1:14 pm

2 Replies

7635 Views

Last post by paapu
Thu Apr 28, 2011 10:20 am
How to calculate different orbital charges

Last post by heyi87 « Tue Apr 26, 2011 12:52 am
Replies: 3
by huijiany » Wed Dec 09, 2009 9:10 am

3 Replies

8979 Views

Last post by heyi87
Tue Apr 26, 2011 12:52 am
Construct COOP after doing pDOS onto Bader?

Last post by sig « Thu Apr 21, 2011 12:21 am

by sig » Thu Apr 21, 2011 12:21 am

0 Replies

25318 Views

Last post by sig
Thu Apr 21, 2011 12:21 am
spin polarised calculation with HSE

Last post by chandrima « Wed Apr 20, 2011 2:36 pm

by chandrima » Wed Apr 20, 2011 2:36 pm

0 Replies

8745 Views

Last post by chandrima
Wed Apr 20, 2011 2:36 pm
Not correct total electron numbers for BADER analysis

Last post by graeme « Wed Apr 13, 2011 6:59 pm
Replies: 3
by yxcai » Mon Apr 11, 2011 1:52 pm

3 Replies

10541 Views

Last post by graeme
Wed Apr 13, 2011 6:59 pm
LAECHG = TRUE is necessary for bader population analysis?

Last post by cenwanglai « Thu Mar 31, 2011 2:23 pm
Replies: 2
by cenwanglai » Wed Mar 30, 2011 12:53 pm

2 Replies

9740 Views

Last post by cenwanglai
Thu Mar 31, 2011 2:23 pm
Errors in total charge integral

Last post by graeme « Mon Mar 28, 2011 12:57 am
Replies: 1
by blakeuc » Sat Mar 26, 2011 4:09 pm

1 Replies

7402 Views

Last post by graeme
Mon Mar 28, 2011 12:57 am
ADDGRID tag impact

Last post by graeme « Mon Mar 07, 2011 1:37 am
Replies: 1
by eduard » Sun Mar 06, 2011 7:25 pm

1 Replies

8694 Views

Last post by graeme
Mon Mar 07, 2011 1:37 am
Executing Problem

Last post by leonardo « Wed Feb 23, 2011 3:03 pm

by leonardo » Wed Feb 23, 2011 3:03 pm

0 Replies

6142 Views

Last post by leonardo
Wed Feb 23, 2011 3:03 pm
Vasp Spin Polarized calculation

Last post by graeme « Tue Feb 22, 2011 4:26 pm
Replies: 3
by gVallverdu » Mon Feb 21, 2011 8:54 am

3 Replies

19735 Views

Last post by graeme
Tue Feb 22, 2011 4:26 pm
Compilation problem when multipole_mode.f90 is included

Last post by swarup « Thu Feb 10, 2011 4:36 pm
Replies: 2
by swarup » Mon Feb 07, 2011 5:06 pm

2 Replies

9058 Views

Last post by swarup
Thu Feb 10, 2011 4:36 pm
problem O charges for methyl acetate MP2/AUG-cc-pvdz

Last post by sgarturo « Wed Feb 09, 2011 8:10 pm

by sgarturo » Wed Feb 09, 2011 8:10 pm

0 Replies

6699 Views

Last post by sgarturo
Wed Feb 09, 2011 8:10 pm
citation of your add-ons to VASP for Bader analysis

Last post by graeme « Sun Feb 06, 2011 1:58 am
Replies: 1
by imcnab » Sun Feb 06, 2011 12:29 am

1 Replies

8658 Views

Last post by graeme
Sun Feb 06, 2011 1:58 am
LDA+U problem

Last post by mbenoit « Tue Jan 11, 2011 2:10 pm

by mbenoit » Tue Jan 11, 2011 2:10 pm

0 Replies

7281 Views

Last post by mbenoit
Tue Jan 11, 2011 2:10 pm
Incorrect core charge?

Last post by yeehaw « Wed Dec 29, 2010 6:07 pm
Replies: 2
by yeehaw » Fri Dec 10, 2010 8:50 pm

2 Replies

6675 Views

Last post by yeehaw
Wed Dec 29, 2010 6:07 pm
Zero Charge with Gaussian Cube

Last post by graeme « Wed Dec 15, 2010 5:48 pm
Replies: 1
by john79 » Wed Dec 15, 2010 4:00 pm

1 Replies

5502 Views

Last post by graeme
Wed Dec 15, 2010 5:48 pm
Volume list or range format??

Last post by graeme « Tue Dec 14, 2010 4:06 pm
Replies: 1
by chazrwood » Tue Dec 14, 2010 12:18 pm

1 Replies

4931 Views

Last post by graeme
Tue Dec 14, 2010 4:06 pm
Discovery Studio integration

Last post by noj2323 « Thu Dec 02, 2010 4:22 pm

by noj2323 » Thu Dec 02, 2010 4:22 pm

0 Replies

6026 Views

Last post by noj2323
Thu Dec 02, 2010 4:22 pm
Extraction of Charge from ACF.DAT

Last post by graeme « Fri Nov 26, 2010 5:08 pm
Replies: 3
by vimal » Tue Nov 23, 2010 5:11 pm

3 Replies

9128 Views

Last post by graeme
Fri Nov 26, 2010 5:08 pm
bader -vac problems with VASP

Last post by imcnab « Thu Nov 11, 2010 9:40 pm
Replies: 2
by imcnab » Sun Nov 07, 2010 5:20 pm

2 Replies

9638 Views

Last post by imcnab
Thu Nov 11, 2010 9:40 pm
bader pDOS analysis with VASP

Last post by imcnab « Fri Nov 05, 2010 8:40 pm
Replies: 2
by imcnab » Fri Nov 05, 2010 5:11 pm

2 Replies

8373 Views

Last post by imcnab
Fri Nov 05, 2010 8:40 pm
Charge transfer in solution

Last post by ypzeng « Tue Oct 12, 2010 3:47 am

by ypzeng » Tue Oct 12, 2010 3:47 am

0 Replies

6902 Views

Last post by ypzeng
Tue Oct 12, 2010 3:47 am
core charge of actinide strange

Last post by montywang « Fri Oct 08, 2010 7:53 am

by montywang » Fri Oct 08, 2010 7:53 am

0 Replies

6292 Views

Last post by montywang
Fri Oct 08, 2010 7:53 am
DOS projection in the Bader volumes: References?

Last post by forsdan « Fri Oct 01, 2010 12:11 pm
Replies: 2
by forsdan » Thu Sep 30, 2010 7:26 pm

2 Replies

7455 Views

Last post by forsdan
Fri Oct 01, 2010 12:11 pm
asymmetric bader charges

Last post by yeops « Fri Sep 17, 2010 9:14 am
Replies: 12
by marius » Sun Aug 23, 2009 11:18 pm

12 Replies

16172 Views

Last post by yeops
Fri Sep 17, 2010 9:14 am
Strange results for the DOS projection in the Bader volumes

Last post by Wenjie « Mon Aug 30, 2010 2:58 am
Replies: 14
by forsdan » Mon May 24, 2010 9:15 am

14 Replies

28673 Views

Last post by Wenjie
Mon Aug 30, 2010 2:58 am
how does bader read *。cube file

Last post by graeme « Thu Aug 12, 2010 5:30 pm
Replies: 1
by siesta » Thu Aug 12, 2010 6:35 am

1 Replies

5272 Views

Last post by graeme
Thu Aug 12, 2010 5:30 pm

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