Some of my results were calculated with vasp 4.6.28 which is not include core charge, I want to know if the bade script can be used to analysis the CHGCAR file? Is the result accurate?
Here is the ACF.dat file,1-16 is Ag, 17 is C and 18-21 is H.
# X Y Z CHARGE MIN DIST ATOMIC VOL
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1 1.7480 1.7480 0.0000 16.0169 1.0644 35.5379
2 4.2441 1.7480 0.0000 16.0169 1.0644 40.4549
3 1.7480 4.2441 0.0000 16.0164 1.0644 39.6461
4 4.2441 4.2441 0.0000 16.0175 1.0644 38.5825
5 0.5000 0.5000 1.7650 15.9883 1.0336 10.9744
6 2.9961 0.5000 1.7650 15.9852 1.0229 10.9379
7 0.5000 2.9961 1.7650 15.9843 1.0229 10.9379
8 2.9961 2.9961 1.7650 15.9871 1.0222 10.9290
9 1.7571 1.7454 3.5066 15.9879 1.0041 10.7140
10 4.2410 1.7455 3.5054 15.9814 0.9988 10.6873
11 1.7605 4.2282 3.5108 15.9865 0.9957 10.7238
12 4.2421 4.2306 3.5094 15.9841 1.0041 10.7059
13 0.5022 0.4952 5.1771 16.0367 1.0323 21.3989
14 2.9988 0.4844 5.1631 16.0329 1.0215 17.4814
15 0.5069 2.9891 5.1613 16.0392 1.0224 16.6961
16 3.0105 2.9708 5.2690 15.9152 1.0252 13.3173
17 2.9652 3.0549 7.8513 4.4177 0.5170 23.9591
18 3.8883 3.1247 7.2325 0.9163 0.1696 7.6849
19 2.1702 2.5028 7.3103 0.8718 0.1830 8.1846
20 2.6125 4.0656 8.0855 0.8819 0.2270 26.3482
21 3.2189 2.4884 8.7577 0.9375 0.2177 122.5230
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NUMBER OF ELECTRONS: 264.00158
can bader script used for CHGCAR analyis of vasp 4.6.28
Moderator: moderators
Re: can bader script used for CHGCAR analyis of vasp 4.6.28
Those charges look pretty reasonable, but it would be much better to verify them using core charges.
Re: can bader script used for CHGCAR analyis of vasp 4.6.28
The valence configuration of Ag should be 4d10 5s1, So why the number of Ag eletrons is about 16? I think it should be about 11.