UT theoretical chemistry code forum
discussion of codes maintained at UT Austin; supported by the National Science Foundation
Bader
Moderator: moderators
222 topics • Page 2 of 5 • 1, 2, 3, 4, 5
-
- Topics
- Replies
- Views
- Last post
-
- basic question
by mgrumski » Tue Nov 22, 2011 4:42 am - 1 Replies
- 1098 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
- 974 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
- 1014 Views
- Last post by graeme
Tue Sep 20, 2011 4:43 am
- New user, problem with running Bader
-
- Bader failure for Si(100)-2x1
by imcnab » Fri Sep 02, 2011 8:19 pm
- 0 Replies
- 799 Views
- Last post by imcnab
Fri Sep 02, 2011 8:19 pm
- Bader failure for Si(100)-2x1
-
- how to analyse the PDOS in Bader volume
by ross » Thu Sep 01, 2011 4:25 pm - 0 Replies
- 901 Views
- Last post by ross
Thu Sep 01, 2011 4:25 pm
- how to analyse the PDOS in Bader volume
-
- how to calculate charge transfer in ACF.dat
by pooja » Tue Aug 09, 2011 4:45 am - 1 Replies
- 854 Views
- Last post by graeme
Wed Aug 10, 2011 1:48 am
- how to calculate charge transfer in ACF.dat
-
- Linux Binaries
by anital04 » Thu Jun 02, 2011 3:08 am - 1 Replies
- 353 Views
- Last post by graeme
Mon Jul 04, 2011 11:52 pm
- Linux Binaries
-
- strange BCF.dat
by jiddy » Mon Jun 13, 2011 6:50 pm - 2 Replies
- 923 Views
- Last post by graeme
Mon Jun 27, 2011 1:09 pm
- strange BCF.dat
-
- atomic charges from bader
by jiddy » Tue May 31, 2011 10:52 pm - 3 Replies
- 898 Views
- Last post by graeme
Mon Jun 20, 2011 9:07 pm
- atomic charges from bader
-
- FFT-grid: 0 x 0 x 0 ?
by yeehaw » Tue Feb 22, 2011 9:35 pm - 2 Replies
- 504 Views
- Last post by yeehaw
Wed Jun 15, 2011 5:26 pm
- FFT-grid: 0 x 0 x 0 ?
-
- DOS projected onto Bader volumes
by sig » Tue Mar 29, 2011 1:42 pm - 3 Replies
- 1656 Views
- Last post by paapu
Tue Jun 07, 2011 8:10 am
- DOS projected onto Bader volumes
-
- split_dos.ksh
by paapu » Fri Jun 03, 2011 12:12 pm - 1 Replies
- 632 Views
- Last post by graeme
Fri Jun 03, 2011 2:20 pm
- split_dos.ksh
-
- Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes
by paapu » Fri Jun 03, 2011 11:53 am
- 0 Replies
- 375 Views
- Last post by paapu
Fri Jun 03, 2011 11:53 am
- Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes
-
- Windows binaries
by jbaltrus » Wed Nov 11, 2009 11:57 pm - 4 Replies
- 587 Views
- Last post by cmuhich
Tue May 31, 2011 10:16 pm
- Windows binaries
-
- how to increase the grid resolution in bader analysis?
by dswei0523 » Mon May 23, 2011 10:34 pm - 3 Replies
- 638 Views
- Last post by graeme
Tue May 24, 2011 5:36 am
- how to increase the grid resolution in bader analysis?
-
- how to visualize bader result with VMD
by jiddy » Thu May 19, 2011 8:44 pm - 1 Replies
- 641 Views
- Last post by graeme
Tue May 24, 2011 1:22 am
- how to visualize bader result with VMD
-
- Asymmetric Charges in Graphene and bug(?) in output
by L. Matthes » Mon May 09, 2011 3:54 pm - 8 Replies
- 3077 Views
- Last post by graeme
Wed May 18, 2011 4:42 pm
- Asymmetric Charges in Graphene and bug(?) in output
-
- Calculating Charge Transfer using Bader Analysis
by nzk116 » Tue Sep 21, 2010 1:50 am - 4 Replies
- 1511 Views
- Last post by alex
Sun May 15, 2011 5:55 pm
- Calculating Charge Transfer using Bader Analysis
-
- Error from file chgcar_mod.f90 when running Bader Analysis
by vasp22 » Mon Apr 18, 2011 12:17 pm - 2 Replies
- 259 Views
- Last post by vasp22
Mon May 09, 2011 2:21 pm
- Error from file chgcar_mod.f90 when running Bader Analysis
-
- chgcar_mod.f90 VASP input problems
by paapu » Wed Apr 27, 2011 1:14 pm - 2 Replies
- 664 Views
- Last post by paapu
Thu Apr 28, 2011 10:20 am
- chgcar_mod.f90 VASP input problems
-
- How to calculate different orbital charges
by huijiany » Wed Dec 09, 2009 9:10 am - 3 Replies
- 890 Views
- Last post by heyi87
Tue Apr 26, 2011 12:52 am
- How to calculate different orbital charges
-
- Construct COOP after doing pDOS onto Bader?
by sig » Thu Apr 21, 2011 12:21 am - 0 Replies
- 640 Views
- Last post by sig
Thu Apr 21, 2011 12:21 am
- Construct COOP after doing pDOS onto Bader?
-
- spin polarised calculation with HSE
by chandrima » Wed Apr 20, 2011 2:36 pm - 0 Replies
- 729 Views
- Last post by chandrima
Wed Apr 20, 2011 2:36 pm
- spin polarised calculation with HSE
-
- Not correct total electron numbers for BADER analysis
by yxcai » Mon Apr 11, 2011 1:52 pm - 3 Replies
- 853 Views
- Last post by graeme
Wed Apr 13, 2011 6:59 pm
- Not correct total electron numbers for BADER analysis
-
- LAECHG = TRUE is necessary for bader population analysis?
by cenwanglai » Wed Mar 30, 2011 12:53 pm - 2 Replies
- 911 Views
- Last post by cenwanglai
Thu Mar 31, 2011 2:23 pm
- LAECHG = TRUE is necessary for bader population analysis?
-
- Errors in total charge integral
by blakeuc » Sat Mar 26, 2011 4:09 pm - 1 Replies
- 504 Views
- Last post by graeme
Mon Mar 28, 2011 12:57 am
- Errors in total charge integral
-
- ADDGRID tag impact
by eduard » Sun Mar 06, 2011 7:25 pm - 1 Replies
- 934 Views
- Last post by graeme
Mon Mar 07, 2011 1:37 am
- ADDGRID tag impact
-
- Executing Problem
by leonardo » Wed Feb 23, 2011 3:03 pm - 0 Replies
- 286 Views
- Last post by leonardo
Wed Feb 23, 2011 3:03 pm
- Executing Problem
-
- Vasp Spin Polarized calculation
by gVallverdu » Mon Feb 21, 2011 8:54 am - 3 Replies
- 1895 Views
- Last post by graeme
Tue Feb 22, 2011 4:26 pm
- Vasp Spin Polarized calculation
-
- Compilation problem when multipole_mode.f90 is included
by swarup » Mon Feb 07, 2011 5:06 pm - 2 Replies
- 722 Views
- Last post by swarup
Thu Feb 10, 2011 4:36 pm
- Compilation problem when multipole_mode.f90 is included
-
- problem O charges for methyl acetate MP2/AUG-cc-pvdz
by sgarturo » Wed Feb 09, 2011 8:10 pm - 0 Replies
- 387 Views
- Last post by sgarturo
Wed Feb 09, 2011 8:10 pm
- problem O charges for methyl acetate MP2/AUG-cc-pvdz
-
- citation of your add-ons to VASP for Bader analysis
by imcnab » Sun Feb 06, 2011 12:29 am - 1 Replies
- 560 Views
- Last post by graeme
Sun Feb 06, 2011 1:58 am
- citation of your add-ons to VASP for Bader analysis
-
- LDA+U problem
by mbenoit » Tue Jan 11, 2011 2:10 pm - 0 Replies
- 569 Views
- Last post by mbenoit
Tue Jan 11, 2011 2:10 pm
- LDA+U problem
-
- Incorrect core charge?
by yeehaw » Fri Dec 10, 2010 8:50 pm - 2 Replies
- 494 Views
- Last post by yeehaw
Wed Dec 29, 2010 6:07 pm
- Incorrect core charge?
-
- Zero Charge with Gaussian Cube
by john79 » Wed Dec 15, 2010 4:00 pm - 1 Replies
- 478 Views
- Last post by graeme
Wed Dec 15, 2010 5:48 pm
- Zero Charge with Gaussian Cube
-
- Volume list or range format??
by chazrwood » Tue Dec 14, 2010 12:18 pm - 1 Replies
- 201 Views
- Last post by graeme
Tue Dec 14, 2010 4:06 pm
- Volume list or range format??
-
- Discovery Studio integration
by noj2323 » Thu Dec 02, 2010 4:22 pm - 0 Replies
- 272 Views
- Last post by noj2323
Thu Dec 02, 2010 4:22 pm
- Discovery Studio integration
-
- Extraction of Charge from ACF.DAT
by vimal » Tue Nov 23, 2010 5:11 pm - 3 Replies
- 787 Views
- Last post by graeme
Fri Nov 26, 2010 5:08 pm
- Extraction of Charge from ACF.DAT
-
- bader -vac problems with VASP
by imcnab » Sun Nov 07, 2010 5:20 pm - 2 Replies
- 1234 Views
- Last post by imcnab
Thu Nov 11, 2010 9:40 pm
- bader -vac problems with VASP
-
- bader pDOS analysis with VASP
by imcnab » Fri Nov 05, 2010 5:11 pm - 2 Replies
- 966 Views
- Last post by imcnab
Fri Nov 05, 2010 8:40 pm
- bader pDOS analysis with VASP
-
- Charge transfer in solution
by ypzeng » Tue Oct 12, 2010 3:47 am - 0 Replies
- 487 Views
- Last post by ypzeng
Tue Oct 12, 2010 3:47 am
- Charge transfer in solution
-
- core charge of actinide strange
by montywang » Fri Oct 08, 2010 7:53 am - 0 Replies
- 402 Views
- Last post by montywang
Fri Oct 08, 2010 7:53 am
- core charge of actinide strange
-
- DOS projection in the Bader volumes: References?
by forsdan » Thu Sep 30, 2010 7:26 pm - 2 Replies
- 725 Views
- Last post by forsdan
Fri Oct 01, 2010 12:11 pm
- DOS projection in the Bader volumes: References?
-
- asymmetric bader charges
by marius » Sun Aug 23, 2009 11:18 pm
- 12 Replies
- 1202 Views
- Last post by yeops
Fri Sep 17, 2010 9:14 am
- asymmetric bader charges
-
- Strange results for the DOS projection in the Bader volumes
by forsdan » Mon May 24, 2010 9:15 am - 14 Replies
- 1811 Views
- Last post by Wenjie
Mon Aug 30, 2010 2:58 am
- Strange results for the DOS projection in the Bader volumes
-
- how does bader read *。cube file
by siesta » Thu Aug 12, 2010 6:35 am - 1 Replies
- 291 Views
- Last post by graeme
Thu Aug 12, 2010 5:30 pm
- how does bader read *。cube file
-
- problems with the inclusion of adsorbates
by hlzya » Tue Jul 27, 2010 2:41 am
- 4 Replies
- 790 Views
- Last post by hlzya
Fri Aug 06, 2010 2:07 am
- problems with the inclusion of adsorbates
-
- bader charge with restricted calculation
by gbae1 » Thu Jul 22, 2010 8:37 pm - 1 Replies
- 405 Views
- Last post by graeme
Mon Aug 02, 2010 9:29 pm
- bader charge with restricted calculation
-
- How to set the "vacuum_density "
by andyfan » Tue Jul 13, 2010 2:23 am
- 1 Replies
- 330 Views
- Last post by chill
Fri Jul 23, 2010 4:43 pm
- How to set the "vacuum_density "
-
- Can the new DOS code deal with the slab model?
by andyfan » Wed Jun 02, 2010 2:19 am - 3 Replies
- 312 Views
- Last post by graeme
Tue Jun 29, 2010 2:21 pm
- Can the new DOS code deal with the slab model?
222 topics • Page 2 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