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Last post

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

15331 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

81861 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

191666 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

73508 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

18807 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

138464 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

106891 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

13348 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

87130 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

16644 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

30516 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

18402 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

17544 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

135992 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

18070 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

206435 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

11064 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

10448 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

16904 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

212114 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

216706 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

212414 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

17626 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

16708 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

161846 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

319758 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

592699 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

9206 Views

Last post by graeme
Thu Aug 12, 2010 5:30 pm
problems with the inclusion of adsorbates

Last post by hlzya « Fri Aug 06, 2010 2:07 am
Replies: 4
by hlzya » Tue Jul 27, 2010 2:41 am

4 Replies

213950 Views

Last post by hlzya
Fri Aug 06, 2010 2:07 am
bader charge with restricted calculation

Last post by graeme « Mon Aug 02, 2010 9:29 pm
Replies: 1
by gbae1 » Thu Jul 22, 2010 8:37 pm

1 Replies

9409 Views

Last post by graeme
Mon Aug 02, 2010 9:29 pm
How to set the "vacuum_density "

Last post by chill « Fri Jul 23, 2010 4:43 pm
Replies: 1
by andyfan » Tue Jul 13, 2010 2:23 am

1 Replies

100482 Views

Last post by chill
Fri Jul 23, 2010 4:43 pm
Can the new DOS code deal with the slab model?

Last post by graeme « Tue Jun 29, 2010 2:21 pm
Replies: 3
by andyfan » Wed Jun 02, 2010 2:19 am

3 Replies

147928 Views

Last post by graeme
Tue Jun 29, 2010 2:21 pm
can bader script used for CHGCAR analyis of vasp 4.6.28

Last post by andyfan « Tue Jun 29, 2010 8:23 am
Replies: 2
by intro987 » Mon May 31, 2010 9:29 am

2 Replies

122953 Views

Last post by andyfan
Tue Jun 29, 2010 8:23 am
VASP hangs when LAECHG=true

Last post by graeme « Tue Jun 29, 2010 3:49 am
Replies: 1
by placeb0 » Fri Jun 25, 2010 12:56 am

1 Replies

13325 Views

Last post by graeme
Tue Jun 29, 2010 3:49 am
Radii of Sphere for Charge Integration

Last post by graeme « Wed Jun 16, 2010 3:05 pm
Replies: 1
by Phani Kanth » Wed Jun 16, 2010 8:08 am

1 Replies

120879 Views

Last post by graeme
Wed Jun 16, 2010 3:05 pm
weird charge density result was got from siesta

Last post by siesta « Mon Jun 07, 2010 2:37 am
Replies: 3
by siesta » Fri May 07, 2010 10:06 am

3 Replies

17475 Views

Last post by siesta
Mon Jun 07, 2010 2:37 am
Charge on Li atoms in metallic Li

Last post by riche « Tue Jun 01, 2010 5:26 pm
Replies: 2
by yoshi » Wed Jul 30, 2008 9:32 am

2 Replies

63955 Views

Last post by riche
Tue Jun 01, 2010 5:26 pm
dosrun_complete.tar.gz

Last post by Wenjie « Fri May 28, 2010 8:00 pm
Replies: 3
by andyfan » Fri May 28, 2010 7:22 am

3 Replies

215299 Views

Last post by Wenjie
Fri May 28, 2010 8:00 pm
if LAECHG=.TRUE. then AECCAR1?

Last post by graeme « Fri May 28, 2010 3:31 pm
Replies: 1
by Phani Kanth » Fri May 28, 2010 10:42 am

1 Replies

122017 Views

Last post by graeme
Fri May 28, 2010 3:31 pm
Where is the new Bader code?

Last post by andyfan « Thu May 27, 2010 6:02 am
Replies: 2
by andyfan » Mon May 24, 2010 2:50 am

2 Replies

148125 Views

Last post by andyfan
Thu May 27, 2010 6:02 am
weird charge

Last post by dragoncm « Wed May 26, 2010 9:34 am
Replies: 4
by dragoncm » Wed May 26, 2010 3:21 am

4 Replies

14060 Views

Last post by dragoncm
Wed May 26, 2010 9:34 am
Compling errors with bdrpro.f

Last post by andyfan « Wed May 26, 2010 2:05 am
Replies: 2
by andyfan » Tue May 25, 2010 3:07 am

2 Replies

178226 Views

Last post by andyfan
Wed May 26, 2010 2:05 am
Compiling VASP with bdrpro.F

Last post by Wenjie « Sun May 23, 2010 9:21 pm
Replies: 5
by forsdan » Tue May 18, 2010 12:44 pm

5 Replies

321586 Views

Last post by Wenjie
Sun May 23, 2010 9:21 pm
Is my Bader result reasonable?

Last post by andyfan « Thu May 13, 2010 2:54 am
Replies: 5
by andyfan » Wed May 12, 2010 10:02 am

5 Replies

174484 Views

Last post by andyfan
Thu May 13, 2010 2:54 am
source code

Last post by graeme « Thu Apr 01, 2010 6:02 am
Replies: 1
by jbaltrus » Thu Apr 01, 2010 1:21 am

1 Replies

126392 Views

Last post by graeme
Thu Apr 01, 2010 6:02 am
atomic chrage

Last post by cyberfrog « Thu Mar 04, 2010 5:51 pm
Replies: 2
by npatra2 » Mon Dec 14, 2009 7:00 pm

2 Replies

72634 Views

Last post by cyberfrog
Thu Mar 04, 2010 5:51 pm
Bader and SIESTA

Last post by graeme « Wed Mar 03, 2010 8:20 pm
Replies: 3
by cyberfrog » Wed Mar 03, 2010 11:06 am

3 Replies

86597 Views

Last post by graeme
Wed Mar 03, 2010 8:20 pm
appreciation and suggestions

Last post by graeme « Sat Feb 20, 2010 3:54 am
Replies: 1
by sgarturo » Wed Feb 17, 2010 9:00 pm

1 Replies

9753 Views

Last post by graeme
Sat Feb 20, 2010 3:54 am
Simple charge integration within sphere around atom

Last post by graeme « Wed Feb 10, 2010 4:31 am
Replies: 1
by lokuz » Wed Feb 10, 2010 4:04 am

1 Replies

9020 Views

Last post by graeme
Wed Feb 10, 2010 4:31 am
Bond paths

Last post by noj2323 « Wed Feb 03, 2010 10:46 am
Replies: 2
by noj2323 » Tue Feb 02, 2010 11:00 am

2 Replies

10816 Views

Last post by noj2323
Wed Feb 03, 2010 10:46 am

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