UT theoretical chemistry code forum
discussion of codes maintained at UT Austin; supported by the National Science Foundation
Bader
Moderator: moderators
219 topics • Page 1 of 5 • 1, 2, 3, 4, 5
-
- Topics
- Replies
- Views
- Last post
-
- bader charges with vasp
by simha2001 » Thu May 23, 2013 8:32 am - 1 Replies
- 95 Views
- Last post by graeme
Thu May 23, 2013 3:05 pm
- bader charges with vasp
-
- How to calculate the charge transfer using bader charges
by phyzsj » Sat May 11, 2013 8:54 am - 7 Replies
- 581 Views
- Last post by graeme
Thu May 23, 2013 1:15 pm
- How to calculate the charge transfer using bader charges
-
- How To get MODECAR?
by edenantish » Wed May 22, 2013 4:23 am - 0 Replies
- 64 Views
- Last post by edenantish
Wed May 22, 2013 4:23 am
- How To get MODECAR?
-
- null bader charges
by edward.deira » Wed May 15, 2013 10:36 am - 1 Replies
- 229 Views
- Last post by graeme
Wed May 15, 2013 3:00 pm
- null bader charges
-
- Difficulty in compiling "DOS projection in Bader volume"
by ross » Tue May 07, 2013 12:38 pm - 1 Replies
- 273 Views
- Last post by ross
Fri May 10, 2013 12:04 pm
- Difficulty in compiling "DOS projection in Bader volume"
-
- DOS Projection in Bader Volumes (total charge problem)
by alicewumin » Mon Apr 22, 2013 8:31 am - 0 Replies
- 280 Views
- Last post by alicewumin
Mon Apr 22, 2013 8:31 am
- DOS Projection in Bader Volumes (total charge problem)
-
- Problem related to Bader Charge Analysis
by jianmin » Wed Apr 17, 2013 8:52 pm - 5 Replies
- 362 Views
- Last post by graeme
Thu Apr 18, 2013 5:50 pm
- Problem related to Bader Charge Analysis
-
- Bader and CAstep
by dgeatches » Sat Feb 23, 2013 3:51 am
- 3 Replies
- 410 Views
- Last post by graeme
Mon Apr 15, 2013 5:42 pm
- Bader and CAstep
-
- Bader charge on each atom is different
by nulakani » Fri Mar 22, 2013 2:18 pm - 0 Replies
- 335 Views
- Last post by nulakani
Fri Mar 22, 2013 2:18 pm
- Bader charge on each atom is different
-
- what's the difference between AECCAR2 and CHGCAR?
by pengcx » Tue Nov 13, 2012 4:02 am - 1 Replies
- 394 Views
- Last post by graeme
Fri Feb 22, 2013 3:55 am
- what's the difference between AECCAR2 and CHGCAR?
-
- bader analysis for valence and valence+core charge
by sapper1 » Thu Jan 17, 2013 7:08 pm
- 1 Replies
- 480 Views
- Last post by graeme
Fri Feb 22, 2013 3:52 am
- bader analysis for valence and valence+core charge
-
- Chgdiff.pl script problem
by sapper1 » Thu Jan 17, 2013 2:21 am
- 3 Replies
- 373 Views
- Last post by graeme
Fri Feb 22, 2013 3:48 am
- Chgdiff.pl script problem
-
- Linux Version Not working
by gopan » Tue Dec 12, 2006 3:28 pm - 4 Replies
- 1670 Views
- Last post by graeme
Wed Jan 09, 2013 3:19 am
- Linux Version Not working
-
- Bader volume in Al charged and neutral cluster
by baki » Thu Jan 03, 2013 8:58 am - 2 Replies
- 388 Views
- Last post by baki
Fri Jan 04, 2013 6:17 pm
- Bader volume in Al charged and neutral cluster
-
- << bond critical point density, ellipticity and bonding >>
by hatuey » Wed Dec 12, 2012 10:59 pm - 2 Replies
- 535 Views
- Last post by hatuey
Wed Dec 12, 2012 11:45 pm
- << bond critical point density, ellipticity and bonding >>
-
- DMol3 Atomic Orbital coefficients
by clayton » Sat Dec 08, 2012 5:05 pm - 0 Replies
- 426 Views
- Last post by clayton
Sat Dec 08, 2012 5:05 pm
- DMol3 Atomic Orbital coefficients
-
- Calculation of Charge Transfer and results
by Dada » Mon Dec 03, 2012 7:16 am - 0 Replies
- 593 Views
- Last post by Dada
Mon Dec 03, 2012 7:16 am
- Calculation of Charge Transfer and results
-
- Strusture of licoo2
by maryamabubakr » Wed Nov 14, 2012 5:48 am - 0 Replies
- 308 Views
- Last post by maryamabubakr
Wed Nov 14, 2012 5:48 am
- Strusture of licoo2
-
- Charge transfer calculation error:Number of points not same
by nikolai » Tue Oct 23, 2012 3:26 pm - 10 Replies
- 875 Views
- Last post by gramos
Fri Nov 09, 2012 2:04 am
- Charge transfer calculation error:Number of points not same
-
- Bader charge with PVDF
by ddloc84 » Fri Oct 26, 2012 1:16 am - 2 Replies
- 536 Views
- Last post by ddloc84
Tue Nov 06, 2012 8:43 am
- Bader charge with PVDF
-
- bader on a Li system demonstrates nonphysical charge&volume
by nikolai » Sat Nov 03, 2012 1:04 am - 5 Replies
- 533 Views
- Last post by graeme
Mon Nov 05, 2012 2:45 am
- bader on a Li system demonstrates nonphysical charge&volume
-
- Charge transfer in P-doped graphene
by ihkwon » Thu Sep 27, 2012 12:45 am - 1 Replies
- 637 Views
- Last post by graeme
Wed Oct 31, 2012 8:54 pm
- Charge transfer in P-doped graphene
-
- sel_atom problems
by kgray » Tue Oct 30, 2012 7:37 pm - 1 Replies
- 359 Views
- Last post by graeme
Wed Oct 31, 2012 7:38 pm
- sel_atom problems
-
- one basic correction.
by pankajlbora » Thu Sep 20, 2012 10:56 am - 1 Replies
- 389 Views
- Last post by graeme
Thu Sep 20, 2012 2:55 pm
- one basic correction.
-
- Ionic radius
by eduard » Wed Sep 19, 2012 10:30 am - 0 Replies
- 439 Views
- Last post by eduard
Wed Sep 19, 2012 10:30 am
- Ionic radius
-
- Basic questions about BADAR
by kambiz » Thu Feb 02, 2012 1:25 am - 5 Replies
- 1116 Views
- Last post by graeme
Fri Sep 07, 2012 1:19 pm
- Basic questions about BADAR
-
- Problem compiling with DOS Projection vasp 5.2
by mrkent » Tue Sep 04, 2012 5:53 pm - 3 Replies
- 911 Views
- Last post by graeme
Wed Sep 05, 2012 7:26 pm
- Problem compiling with DOS Projection vasp 5.2
-
- Periodic Boundary Conditions
by deniz » Thu Jul 19, 2012 10:12 pm
- 8 Replies
- 911 Views
- Last post by deniz
Fri Aug 03, 2012 3:37 pm
- Periodic Boundary Conditions
-
- Negative charge problem
by cwandtj » Thu Jul 12, 2012 7:18 pm - 3 Replies
- 758 Views
- Last post by graeme
Mon Jul 16, 2012 8:34 pm
- Negative charge problem
-
- Unusual charge for W
by vimal » Wed Jun 27, 2012 8:39 pm - 1 Replies
- 638 Views
- Last post by graeme
Thu Jun 28, 2012 12:10 am
- Unusual charge for W
-
- ACF.dat vs BCF.dat??What's the differences??
by acfdatbcfdat » Wed Jun 27, 2012 12:05 am - 3 Replies
- 897 Views
- Last post by graeme
Wed Jun 27, 2012 3:49 am
- ACF.dat vs BCF.dat??What's the differences??
-
- VASP No convergence with increasing NG(X,Y,Z)F values
by jake » Fri Jun 01, 2012 4:39 am - 5 Replies
- 914 Views
- Last post by graeme
Thu Jun 07, 2012 1:48 pm
- VASP No convergence with increasing NG(X,Y,Z)F values
-
- bader with castep
by sharu » Tue Sep 20, 2011 4:10 pm - 3 Replies
- 943 Views
- Last post by EdinburghLad
Mon Apr 02, 2012 10:37 am
- bader with castep
-
- partial charges in different orbtials
by kambiz » Wed Mar 28, 2012 1:41 am - 0 Replies
- 453 Views
- Last post by kambiz
Wed Mar 28, 2012 1:41 am
- partial charges in different orbtials
-
- Bader Result
by kambiz » Thu Mar 15, 2012 4:10 am - 1 Replies
- 744 Views
- Last post by graeme
Fri Mar 16, 2012 2:14 am
- Bader Result
-
- Bader installation
by tkmstf » Fri Mar 09, 2012 9:42 am - 1 Replies
- 720 Views
- Last post by graeme
Fri Mar 09, 2012 4:45 pm
- Bader installation
-
- A question about SiC charge transfer by Bader
by speedxyl » Tue Feb 28, 2012 8:55 am - 5 Replies
- 1012 Views
- Last post by graeme
Wed Feb 29, 2012 5:57 am
- A question about SiC charge transfer by Bader
-
- bader_programme_stuck after beginneing
by vimal » Mon Jun 27, 2011 11:54 am
- 13 Replies
- 1514 Views
- Last post by RB_Rankin
Mon Feb 27, 2012 9:56 pm
- bader_programme_stuck after beginneing
-
- negative volumes
by afloris » Wed Feb 08, 2012 7:07 pm
- 3 Replies
- 1545 Views
- Last post by afloris
Mon Feb 20, 2012 12:09 pm
- negative volumes
-
- Bader analysis for determining hybridization
by eduard » Tue Jan 24, 2012 6:49 pm - 1 Replies
- 756 Views
- Last post by graeme
Wed Jan 25, 2012 2:20 am
- Bader analysis for determining hybridization
-
- Different charges using vasp 5.2.11 and vasp 5.2.12
by michelle » Mon Jan 09, 2012 2:45 am
- 10 Replies
- 1377 Views
- Last post by michelle
Tue Jan 10, 2012 3:34 am
- Different charges using vasp 5.2.11 and vasp 5.2.12
-
- vasp and total charge
by mgrumski » Sun Nov 27, 2011 4:06 am - 6 Replies
- 1196 Views
- Last post by mgrumski
Fri Dec 23, 2011 7:05 pm
- vasp and total charge
-
- Reasonable charges?
by anna_90 » Wed Dec 21, 2011 2:34 pm - 4 Replies
- 765 Views
- Last post by anna_90
Thu Dec 22, 2011 3:17 pm
- Reasonable charges?
-
- dipole moments using bader analysis
by sampsa » Fri Dec 16, 2011 11:51 am - 0 Replies
- 1230 Views
- Last post by sampsa
Fri Dec 16, 2011 11:51 am
- dipole moments using bader analysis
-
- basic question
by mgrumski » Tue Nov 22, 2011 4:42 am - 1 Replies
- 815 Views
- Last post by graeme
Tue Nov 22, 2011 5:26 am
- basic question
-
- problem with the xyz coordinates in ACF.dat
by lgxyz » Fri Nov 11, 2011 4:51 am - 3 Replies
- 731 Views
- Last post by graeme
Wed Nov 16, 2011 2:50 am
- problem with the xyz coordinates in ACF.dat
-
- New user, problem with running Bader
by abood1160 » Tue Sep 20, 2011 2:17 am - 3 Replies
- 895 Views
- Last post by graeme
Tue Sep 20, 2011 4:43 am
- New user, problem with running Bader
219 topics • Page 1 of 5
• 1, 2, 3, 4, 5
Who is online
Users browsing this forum: No registered users and 2 guests
Forum permissions
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum