Bader with Quantum Espresso

Bader charge density analysis

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yihu09
Posts: 1
Joined: Tue Sep 22, 2015 9:03 pm

Bader with Quantum Espresso

Post by yihu09 »

Hi everyone,

I'm new to bader analysis and I have a problem with the program.
I generated the electron (pseudo-) charge density file (plot_num=0) from Quantum Espresso with the 3-d gaussian output format (output_format=6).
The pseudo-potentials I used are ultra-soft.
Ca 40.08 Ca.pz-n-vbc.UPF
Mg 24.31 Mg.vbc3
Si 28.09 Si.rw2
O 16.00 O.rw2
However, I get zeros in min dist and atomic vol for all the cations. I tried larger grids but it didn't help. Is there anything wrong with the charge file or pseudo-potential?

# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 12.8866 1.1410 1.0254 0.0000 0.0000 0.0000
2 4.0131 8.2898 3.3012 0.0000 0.0000 0.0000
3 3.3781 13.1567 7.6277 0.0000 0.0000 0.0000
4 12.2516 6.0079 5.3520 0.0000 0.0000 0.0000
5 3.8080 2.3277 3.3609 0.0000 0.0000 0.0000
6 13.0917 9.4765 0.9657 0.0000 0.0000 0.0000
7 12.4567 11.9700 5.2923 0.0000 0.0000 0.0000
8 3.1730 4.8212 7.6874 0.0000 0.0000 0.0000
9 8.3468 2.4034 3.9649 0.0000 0.0000 0.0000
10 8.5530 9.5523 0.3617 0.0000 0.0000 0.0000
11 7.9179 11.8942 4.6883 0.0000 0.0000 0.0000
12 7.7117 4.7454 8.2914 0.0000 0.0000 0.0000
13 -0.0010 12.2431 1.6796 0.0000 0.0000 0.0000
14 16.9008 5.0943 2.6470 0.0000 0.0000 0.0000
15 16.2657 2.0546 6.9736 0.0000 0.0000 0.0000
16 -0.6361 9.2034 6.0061 0.0000 0.0000 0.0000
17 1.3986 0.5862 1.4624 7.9733 1.8312 87.7201
18 15.5012 7.7350 2.8642 7.9743 1.8673 87.7436
19 14.8661 13.7115 7.1908 7.9743 1.8673 87.7436
20 0.7635 6.5626 5.7889 7.9733 1.8312 87.7201
21 10.3546 4.2350 2.3277 8.0313 1.9350 91.2687
22 6.5452 11.3838 1.9989 8.0313 1.9350 91.2687
23 5.9101 10.0627 6.3254 8.0313 1.9350 91.2687
24 9.7195 2.9139 6.6543 8.0313 1.9350 91.2687
25 6.8347 6.8972 0.6836 8.0076 1.7971 86.1488
26 10.0651 14.0460 3.6430 8.0081 1.8131 86.1547
27 9.4300 7.4005 7.9695 8.0081 1.8131 86.1547
28 6.1996 0.2516 5.0102 8.0076 1.7971 86.1488
29 6.6774 2.3577 1.0384 7.9476 1.8949 91.0038
30 10.2223 9.5065 3.2882 7.9475 1.8949 90.9980
31 9.5873 11.9400 7.6148 7.9475 1.8949 90.9980
32 6.0423 4.7911 5.3649 7.9476 1.8949 91.0038
33 2.2400 5.0428 1.8345 8.0114 1.9817 93.6991
34 14.6598 12.1916 2.4921 8.0113 1.9817 93.6991
35 14.0247 9.2549 6.8187 8.0113 1.9817 93.6991
36 1.6049 2.1060 6.1610 8.0114 1.9817 93.6991
37 1.8334 10.2085 0.1125 8.0284 1.9983 92.4986
38 15.0663 3.0597 4.2141 8.0283 1.9982 92.4986
39 14.4313 4.0891 8.5406 8.0283 1.9982 92.4986
40 1.1984 11.2380 4.4391 8.0284 1.9983 92.4986
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 192.0009

Can anyone help me? Thanks!
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