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by terencelz
Sun Jun 23, 2013 2:49 am
Forum: Bader
Topic: two atoms of the same element, charge transfer not 0
Replies: 5
Views: 19524

Re: two atoms of the same element, charge transfer not 0

Everything else is fine but for carbon-carbon pairs the charge transfer is still not under 0.01. I have tried NGX(,Y,Z)F from 220 to 400, PAW-LDA and PAW-GGA potential C, C_s and C_h. The two kinds of potentials behave very alike in terms of this issue, but C and C_s/C_h behave differently. The ...
by terencelz
Tue Jun 18, 2013 4:09 am
Forum: Bader
Topic: two atoms of the same element, charge transfer not 0
Replies: 5
Views: 19524

Re: two atoms of the same element, charge transfer not 0

I increased the FFT grid to 150 150 150 (for Br2 and I2), 210 210 210 (Cl2 and F2) and the charge transfer went below 0.01! Thank you! I didn't expect such large values.
by terencelz
Sat Jun 15, 2013 9:26 pm
Forum: Bader
Topic: two atoms of the same element, charge transfer not 0
Replies: 5
Views: 19524

Re: two atoms of the same element, charge transfer not 0

[quote="graeme"]Make sure to look for convergence with respect to the FFT grid density.[/quote]
Thanks for the reply. I checked the total charge bader detected, all integers equal to the number provided by the potential. The density-grid output by bader is about 70 x 70 x 70 to 100 x 100 x 100. I'm ...
by terencelz
Fri Jun 14, 2013 2:21 am
Forum: Bader
Topic: two atoms of the same element, charge transfer not 0
Replies: 5
Views: 19524

two atoms of the same element, charge transfer not 0

Hi,

I've been trying bader analysis out and tested several species. The results are somewhat bizarre. All calculation were done using VASP (vasp.4.6.31 08Feb07) with PAW-LDA following the instructions on http://theory.cm.utexas.edu/vasp/bader/vasp.php. Basically stating, 10 A box, with two atoms in ...

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