zero BADER value

hunterdai · Post by **hunterdai** » Tue Apr 18, 2006 7:33 pm

I calculated my system with USPP-PW91 :

1-40 atom (Mg atoms) have zero bader value. Anybody can help me solve the problem? By the way, can I use voronoi value instead?

Thanks

# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------
1 7.8001 2.2454 8.0720 1.8033 0.0000 0.0000 7.0703
2 7.8001 6.7363 8.0720 1.7987 0.0000 0.0000 7.0703
3 11.2529 6.7363 8.0720 1.8033 0.0000 0.0000 7.0703
4 11.2529 2.2454 8.0720 1.7987 0.0000 0.0000 7.0703
5 4.9019 6.7363 8.0720 1.8510 0.0000 0.0000 7.0703
6 4.9019 2.2454 8.0720 1.8463 0.0000 0.0000 7.0703
7 1.4491 2.2454 8.0720 1.8510 0.0000 0.0000 7.0703
8 1.4491 6.7363 8.0720 1.8463 0.0000 0.0000 7.0703
9 4.8045 4.4909 10.2133 1.8903 0.0000 0.0000 0.0474
10 11.1555 4.4909 10.2133 1.8903 0.0000 0.0000 0.0474
11 1.5465 8.9817 10.2133 1.8460 0.0000 0.0000 0.0474
12 11.1555 0.0000 10.2133 1.8903 0.0000 0.0000 0.0474
13 4.8045 8.9817 10.2133 1.8903 0.0000 0.0000 0.0474
14 7.8975 4.4909 10.2133 1.8460 0.0000 0.0000 0.0474
15 7.8975 0.0000 10.2133 1.8460 0.0000 0.0000 0.0474
16 1.5465 4.4909 10.2133 1.8460 0.0000 0.0000 0.0474
17 1.5877 2.2454 12.4909 1.9230 0.0000 0.0000 0.0353
18 1.5877 6.7363 12.4909 1.9220 0.0000 0.0000 0.0353
19 7.9387 2.2454 12.4909 1.9230 0.0000 0.0000 0.0353
20 7.9387 6.7363 12.4909 1.9220 0.0000 0.0000 0.0353
21 11.1143 6.7363 12.4909 1.8885 0.0000 0.0000 0.0353
22 4.7633 6.7363 12.4909 1.8885 0.0000 0.0000 0.0353
23 11.1143 2.2454 12.4909 1.8875 0.0000 0.0000 0.0353
24 4.7633 2.2454 12.4909 1.8875 0.0000 0.0000 0.0353
25 7.9387 4.4909 14.7362 1.8825 0.0000 0.0000 0.0383
26 1.5877 4.4909 14.7362 1.8825 0.0000 0.0000 0.0383
27 11.1143 4.4909 14.7362 1.8460 0.0000 0.0000 0.0383
28 11.1143 0.0000 14.7362 1.8825 0.0000 0.0000 0.0383
29 1.5877 0.0000 14.7362 1.8460 0.0000 0.0000 0.0383
30 7.9387 0.0000 14.7362 1.8825 0.0000 0.0000 0.0383
31 4.7633 0.0000 14.7362 1.8460 0.0000 0.0000 0.0383
32 4.7633 4.4909 14.7362 1.8460 0.0000 0.0000 0.0383
33 7.9387 2.2454 16.9816 1.8517 0.0000 0.0000 7.3101
34 1.5877 2.2454 16.9816 1.8517 0.0000 0.0000 7.3101
35 1.5877 6.7363 16.9816 1.8443 0.0000 0.0000 7.3101
36 11.1143 6.7363 16.9816 1.8162 0.0000 0.0000 7.3101
37 4.7633 2.2454 16.9816 1.8162 0.0000 0.0000 7.3101
38 4.7633 6.7363 16.9816 1.8443 0.0000 0.0000 7.3101
39 11.1143 2.2454 16.9816 1.8088 0.0000 0.0000 7.3101
40 7.9387 6.7363 16.9816 1.8088 0.0000 0.0000 7.3101
41 12.7020 0.0000 7.9282 4.3386 7.8511 4.9069 2.3321
42 6.3510 4.4909 7.9282 4.3386 7.8518 4.9074 2.3321
43 6.3510 8.9817 7.9282 4.3386 7.8457 4.9036 2.3321
44 0.0000 4.4909 7.9282 4.3386 7.8464 4.9040 2.3321
45 3.1755 2.2454 10.1877 4.2528 8.1211 5.0757 2.1556
46 3.1755 6.7363 10.1877 4.2528 8.1277 5.0798 2.1556
47 9.5265 2.2454 10.1877 4.2528 8.1369 5.0856 2.1556
48 9.5265 6.7363 10.1877 4.2528 8.1119 5.0700 2.1556
49 0.0000 4.4909 12.4909 4.2531 7.9643 4.9777 2.0818
50 0.0000 0.0000 12.4909 4.2531 7.9842 4.9901 2.0818
51 6.3510 4.4909 12.4909 4.2531 8.0075 5.0047 2.0818
52 6.3510 0.0000 12.4909 4.2531 7.9411 4.9632 2.0818
53 9.5265 2.2454 14.7362 4.2463 8.4064 5.2540 2.2465
54 3.1755 2.2454 14.7362 4.2463 8.3841 5.2400 2.2465
55 3.1755 6.7363 14.7362 4.2463 8.3753 5.2346 2.2465
56 9.5265 6.7363 14.7362 4.2463 8.3530 5.2206 2.2465
57 0.0000 0.0000 16.9816 4.3238 7.6689 4.7931 2.2602
58 6.3510 0.0000 16.9816 4.3238 7.6694 4.7934 2.2602
59 6.3510 4.4909 16.9816 4.3238 7.6769 4.7981 2.2602
60 0.0000 4.4909 16.9816 4.3238 7.6774 4.7984 2.2602

Post by **graeme** » Tue Apr 18, 2006 9:30 pm

Try using the Mg_sv or Mg_pv pseudopotentials. With only 2 valance electrons using the default pseudopotential, the maximum at the Mg core is not present.

Avoid using the Voronoi charges. They are a very rough measure of the charge around each atom, but they should not be taken seriouly.

hunterdai · Post by **hunterdai** » Wed Apr 19, 2006 7:40 pm

thanks