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Bader
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110 topics • Page 1 of 3 • 1, 2, 3
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- Version Information
1, 2by graeme » Tue Apr 26, 2005 3:35 pm - 18 Replies
- 4144 Views
- Last post by chill
Mon Aug 10, 2009 6:13 pm
- Version Information
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- Core charge
by graeme » Sat Feb 03, 2007 5:28 am - 12 Replies
- 2153 Views
- Last post by graeme
Tue Mar 17, 2009 6:33 am
- Core charge
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- What can we get from the Bader approach?
by chengdaojian » Mon Nov 23, 2009 11:34 am - 1 Replies
- 21 Views
- Last post by graeme
Tue Nov 24, 2009 3:58 am
- What can we get from the Bader approach?
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- how to obtain the total number of electrons for bader?
by ice_rain » Tue Nov 17, 2009 2:09 am - 2 Replies
- 27 Views
- Last post by ice_rain
Mon Nov 23, 2009 1:47 pm
- how to obtain the total number of electrons for bader?
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- Windows binaries
by jbaltrus » Wed Nov 11, 2009 11:57 pm - 1 Replies
- 27 Views
- Last post by graeme
Thu Nov 12, 2009 3:41 am
- Windows binaries
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- calculating dipole moments
by willow » Mon Nov 02, 2009 11:53 am - 2 Replies
- 30 Views
- Last post by willow
Mon Nov 02, 2009 3:49 pm
- calculating dipole moments
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- charge integration using CHGCAR
by jackchouzy » Mon Oct 19, 2009 9:16 am - 1 Replies
- 57 Views
- Last post by graeme
Mon Oct 19, 2009 5:49 pm
- charge integration using CHGCAR
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- charge distribution on grid points
by zhangyg » Thu Sep 10, 2009 4:42 pm - 4 Replies
- 81 Views
- Last post by zhangyg
Fri Sep 11, 2009 7:28 am
- charge distribution on grid points
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- Can the CHG file also be analyzed?
by zhangyg » Sun Sep 06, 2009 3:05 am - 2 Replies
- 73 Views
- Last post by zhangyg
Sun Sep 06, 2009 11:48 am
- Can the CHG file also be analyzed?
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- segmentation fault
by mdasta » Wed Sep 02, 2009 10:27 pm - 2 Replies
- 57 Views
- Last post by mdasta
Sat Sep 05, 2009 9:04 pm
- segmentation fault
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- asymmetric bader charges
by marius » Sun Aug 23, 2009 11:18 pm - 3 Replies
- 83 Views
- Last post by Wenjie
Mon Aug 24, 2009 3:40 pm
- asymmetric bader charges
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- problem with bader and voronoi analysis from cube file
by tanguy » Thu Aug 06, 2009 1:00 pm - 1 Replies
- 69 Views
- Last post by Wenjie
Thu Aug 06, 2009 10:55 pm
- problem with bader and voronoi analysis from cube file
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- voronoi population: output?
by golan » Wed Jul 29, 2009 12:44 pm - 1 Replies
- 55 Views
- Last post by Wenjie
Thu Aug 06, 2009 10:52 pm
- voronoi population: output?
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- soft and augmentation electrons
by giacsport » Fri Jul 24, 2009 10:10 am - 1 Replies
- 95 Views
- Last post by graeme
Fri Jul 24, 2009 6:45 pm
- soft and augmentation electrons
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- seeming infinite loop in charge_mod.f90
by tholme » Thu Jul 02, 2009 12:46 am - 3 Replies
- 63 Views
- Last post by tholme
Mon Jul 06, 2009 8:43 pm
- seeming infinite loop in charge_mod.f90
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- Bader Charge for H
by saboud » Thu Jul 02, 2009 8:39 pm - 1 Replies
- 132 Views
- Last post by graeme
Fri Jul 03, 2009 5:19 pm
- Bader Charge for H
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- Question about CHGCAR ?
by Damien » Thu Nov 13, 2008 3:26 pm - 4 Replies
- 358 Views
- Last post by Milan
Sat Jun 06, 2009 5:23 am
- Question about CHGCAR ?
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- magmon of atom
by xfh00 » Sat May 30, 2009 12:07 pm - 1 Replies
- 182 Views
- Last post by graeme
Mon Jun 01, 2009 2:23 am
- magmon of atom
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- Strange results in Bader volumes
by martorell » Mon Mar 16, 2009 2:41 pm - 6 Replies
- 208 Views
- Last post by graeme
Fri May 08, 2009 2:20 am
- Strange results in Bader volumes
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- can the vasp code before 4.6.31 calculate Bader?
by ice_rain » Mon Apr 06, 2009 4:57 pm - 1 Replies
- 146 Views
- Last post by graeme
Mon Apr 06, 2009 5:34 pm
- can the vasp code before 4.6.31 calculate Bader?
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- Bader and .cube files of non-orthogonal cells
by ymantz » Fri Mar 06, 2009 11:10 pm - 0 Replies
- 159 Views
- Last post by ymantz
Fri Mar 06, 2009 11:10 pm
- Bader and .cube files of non-orthogonal cells
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- Laplacian of charge density
by erogen » Mon Dec 17, 2007 2:39 am - 2 Replies
- 682 Views
- Last post by minyu2
Tue Feb 24, 2009 10:57 pm
- Laplacian of charge density
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- bader problem about paw GGA Ga
by yangjio4849 » Sun Feb 22, 2009 1:11 pm - 2 Replies
- 163 Views
- Last post by yangjio4849
Tue Feb 24, 2009 1:22 pm
- bader problem about paw GGA Ga
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- Bader charges of two Zr atoms
by ymantz » Tue Feb 17, 2009 8:47 pm - 2 Replies
- 144 Views
- Last post by graeme
Thu Feb 19, 2009 11:11 pm
- Bader charges of two Zr atoms
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- Bizarre charges for Ag(111)
by mhyman » Tue Dec 23, 2008 5:20 pm - 4 Replies
- 223 Views
- Last post by mhyman
Mon Jan 05, 2009 2:31 pm
- Bizarre charges for Ag(111)
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- the total charge
by hlzya » Wed Dec 31, 2008 3:48 pm - 2 Replies
- 211 Views
- Last post by hlzya
Thu Jan 01, 2009 4:38 pm
- the total charge
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- bader analysis with USPP
by lanjh » Mon Dec 22, 2008 10:08 am - 3 Replies
- 188 Views
- Last post by graeme
Sun Dec 28, 2008 1:49 am
- bader analysis with USPP
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- Charge in a Si,Al,Si oxide
by pmignon » Thu Dec 04, 2008 1:07 pm - 2 Replies
- 149 Views
- Last post by graeme
Thu Dec 04, 2008 5:43 pm
- Charge in a Si,Al,Si oxide
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- Bader test case on vasp
by kongning » Wed Nov 19, 2008 2:15 am - 2 Replies
- 294 Views
- Last post by andri
Thu Nov 20, 2008 12:28 am
- Bader test case on vasp
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- Bader -b option
by carlossiero » Tue Nov 18, 2008 2:06 pm - 2 Replies
- 142 Views
- Last post by carlossiero
Wed Nov 19, 2008 7:08 am
- Bader -b option
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- Difference in charges
by sameer » Thu Nov 13, 2008 9:25 pm - 2 Replies
- 222 Views
- Last post by sameer
Fri Nov 14, 2008 1:03 am
- Difference in charges
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- Bader scrip visualization
by saikat » Mon Oct 20, 2008 2:18 pm - 3 Replies
- 357 Views
- Last post by graeme
Wed Oct 22, 2008 6:35 am
- Bader scrip visualization
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- Format of volume list
by tolsen » Thu Oct 16, 2008 7:47 am - 2 Replies
- 204 Views
- Last post by tolsen
Mon Oct 20, 2008 9:54 am
- Format of volume list
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- Bader analysis on surface
by cwandtj » Fri Oct 10, 2008 2:51 pm - 3 Replies
- 297 Views
- Last post by graeme
Fri Oct 10, 2008 10:09 pm
- Bader analysis on surface
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- Bader analysis with core charges in VASP
by marinok » Mon Sep 15, 2008 5:39 pm - 1 Replies
- 391 Views
- Last post by graeme
Mon Sep 15, 2008 7:54 pm
- Bader analysis with core charges in VASP
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- Charge difference Vs Bader analysis
by eduard » Tue Sep 02, 2008 1:53 pm - 1 Replies
- 427 Views
- Last post by graeme
Tue Sep 02, 2008 4:52 pm
- Charge difference Vs Bader analysis
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- FFT grid resolution convergence problem
by guoh » Fri Aug 22, 2008 8:57 pm - 4 Replies
- 414 Views
- Last post by guoh
Tue Aug 26, 2008 12:45 pm
- FFT grid resolution convergence problem
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- Magnetic Moment
by lanli2007 » Mon Aug 11, 2008 7:50 pm - 5 Replies
- 431 Views
- Last post by lanli2007
Tue Aug 12, 2008 7:19 pm
- Magnetic Moment
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- LAECHG=.TRUE. problem
by hunterdai » Thu Nov 01, 2007 5:50 pm - 5 Replies
- 1226 Views
- Last post by graeme
Tue Aug 05, 2008 2:17 pm
- LAECHG=.TRUE. problem
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- Charge on Li atoms in metallic Li
by yoshi » Wed Jul 30, 2008 9:32 am - 1 Replies
- 309 Views
- Last post by andri
Wed Jul 30, 2008 12:59 pm
- Charge on Li atoms in metallic Li
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- Charge of C atoms in graphite
by yoshi » Sat Jul 19, 2008 1:06 pm - 5 Replies
- 1217 Views
- Last post by graeme
Thu Jul 24, 2008 4:44 pm
- Charge of C atoms in graphite
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- About local magnetization with VASP using RWIGS
by vietbac » Tue Jun 17, 2008 12:24 am - 3 Replies
- 493 Views
- Last post by graeme
Tue Jun 17, 2008 4:06 am
- About local magnetization with VASP using RWIGS
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- Obtaining the dividing surfaces
by Carsten Rostgaard » Fri Jun 06, 2008 12:41 pm - 5 Replies
- 576 Views
- Last post by graeme
Fri Jun 13, 2008 5:54 am
- Obtaining the dividing surfaces
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- Voronoi analysis
by ryanp » Fri May 30, 2008 3:00 pm - 1 Replies
- 420 Views
- Last post by graeme
Sat May 31, 2008 5:13 am
- Voronoi analysis
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- bader analysis on CASTEP charg_frm outputs.
by ryanp » Tue May 27, 2008 4:47 pm - 5 Replies
- 439 Views
- Last post by graeme
Sat May 31, 2008 5:08 am
- bader analysis on CASTEP charg_frm outputs.
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- wrong bader charge for N
by apci » Thu Apr 17, 2008 4:45 pm - 1 Replies
- 624 Views
- Last post by graeme
Thu Apr 17, 2008 10:03 pm
- wrong bader charge for N
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- Bader's volumes
by VTur » Sat Apr 12, 2008 7:17 pm - 3 Replies
- 505 Views
- Last post by graeme
Sun Apr 13, 2008 7:42 pm
- Bader's volumes
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- zero bader charge!
by fegg7502 » Wed Apr 09, 2008 2:46 am - 4 Replies
- 673 Views
- Last post by fegg7502
Wed Apr 09, 2008 11:25 pm
- zero bader charge!
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- ECP in Gaussian and feature suggestion
by alxypopov » Wed Mar 26, 2008 2:21 pm - 2 Replies
- 514 Views
- Last post by alxypopov
Wed Apr 02, 2008 7:51 pm
- ECP in Gaussian and feature suggestion
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- For gga POTCAR
by poign9 » Tue Mar 18, 2008 10:44 pm - 1 Replies
- 458 Views
- Last post by graeme
Wed Mar 19, 2008 2:11 am
- For gga POTCAR
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