bader charges with vasp

[simha2001]

Hi ,

I have calculated bader charges for my system (system with C , F and H) following the instruction as in the web page.
In the ACF.dat I see H atom gainig charge of -0.4 to ~-0.5 which is wrong as I have either CH or CF bonds. Carbon should gain charge from the Hydrogen atoms.

the Zval is
POMASS = 12.011; ZVAL = 4.000 mass and valenz
POMASS = 18.998; ZVAL = 7.000 mass and valenz
POMASS = 1.000; ZVAL = 1.000 mass and valenz

I am showing part of the ACF.dat as C charges are more or less same :

52 8.2212 6.9952 14.2205 3.4945 0.4578 4.9671
53 1.9469 7.7080 7.9976 4.0040 0.6556 6.1488
54 6.2951 6.2655 11.0648 3.9795 0.6674 5.9484
55 4.3039 2.9941 9.6666 4.0296 0.6355 6.8576
56 2.5154 3.2555 6.5335 3.4765 0.4554 4.4941
57 1.1185 7.5299 12.2229 3.9576 0.6422 6.0253
58 5.4011 0.2826 12.3757 3.9591 0.6712 6.8420
59 3.3772 7.5702 12.8100 3.9736 0.6673 5.6455
60 6.4827 3.6995 10.6815 4.0138 0.5768 7.7945
61 1.8212 2.8457 7.8330 3.9450 0.6585 5.7660
62 0.3284 3.3611 7.2952 3.8843 0.6934 5.7008
63 0.1087 6.4891 6.9712 3.0655 0.4444 3.6258
64 3.2403 2.5364 11.8680 4.0278 0.6975 6.8044
65 8.3059 2.8201 9.5548 4.0588 0.6306 6.9718
66 3.5064 6.5034 13.8913 3.4937 0.4523 4.7053
67 6.7588 0.2793 11.7438 4.0357 0.5800 7.9095
68 2.0521 5.8694 13.9173 3.9469 0.6919 6.1776
69 0.3859 1.5658 11.4726 3.9780 0.6422 5.8246
70 2.2846 1.5325 8.3789 3.9520 0.6558 5.6533
71 1.1749 4.4205 11.5118 3.9743 0.6813 6.4829
72 8.4433 5.3122 11.5274 3.9945 0.6782 6.5139
73 6.3255 4.6242 8.0796 3.9768 0.6975 6.4039
74 3.8112 1.2735 8.1410 3.9998 0.5953 7.5980
75 7.6573 1.2319 12.1331 4.0435 0.5875 7.6355
76 1.6033 0.3442 5.3668 3.0214 0.4641 3.6973
77 4.4533 7.6400 11.8155 3.9795 0.6513 6.3681
78 1.5034 0.5494 11.8257 3.9899 0.6592 6.1407
79 7.2330 4.9971 10.6355 3.9772 0.6632 5.8634
80 3.1052 7.7209 7.0773 3.9844 0.6432 5.9850
81 4.7865 1.7741 9.0079 4.0066 0.6051 8.3122
82 1.9684 5.1235 7.6374 3.9605 0.6371 5.4628
83 6.1113 6.7977 9.6553 4.0652 0.6001 7.6959
84 1.6038 4.1284 8.7600 3.9963 0.6725 5.9568
85 4.9963 6.0802 11.8742 3.9974 0.6712 6.7251
86 7.5096 6.6720 9.0118 3.9714 0.6730 5.6356
87 3.4501 5.2415 7.4856 3.9595 0.6400 5.6777
88 0.6984 0.8237 6.5055 3.4815 0.4563 4.7582
89 7.8755 3.4636 12.9085 4.0419 0.6636 8.0799
90 1.8685 5.3540 15.3665 3.2233 0.5859 4.6281
91 3.0210 0.0550 5.8764 3.4889 0.4393 5.1849
92 5.1026 3.9713 10.4495 3.9962 0.6412 5.9622
93 5.0158 4.3498 8.9973 4.0363 0.6437 6.3868
94 2.1053 1.6348 9.8353 3.9654 0.6363 5.3889
95 7.1168 0.6713 8.6694 4.0135 0.5886 7.3639
96 2.4859 0.4555 10.6546 4.0654 0.6383 7.3140
97 6.4760 5.7026 5.5435 2.6495 0.4509 3.0146
98 0.3232 1.9972 14.3059 3.4684 0.5928 4.8889
99 0.6241 3.0498 12.1795 4.0109 0.6736 6.3204
100 0.5576 1.6601 9.9773 3.9572 0.6425 5.5803
101 2.6296 4.2591 15.6630 7.2648 0.5945 31.0006
102 5.2445 4.2670 16.1902 7.2661 0.5817 46.9191
103 6.4249 2.6134 17.0414 7.2642 0.5813 143.0217
104 2.2758 6.3430 16.2566 7.2692 0.6020 90.4937
105 0.6069 5.0872 15.7652 7.2768 0.5845 28.9820
106 0.6840 0.8336 14.9659 7.2323 0.5993 19.3114
107 0.0871 2.8304 15.3853 7.3302 0.5932 18.9353
108 7.1023 0.9206 15.2991 1.5531 0.4528 14.0809
109 5.0859 2.4117 5.7678 1.5430 0.4617 23.8524
110 3.3168 0.5985 14.4567 1.4884 0.4846 10.7382
111 5.4544 5.8388 14.1784 1.6192 0.4307 7.4294
112 3.8638 4.4432 5.5604 1.5140 0.4795 22.7861
113 6.8934 5.3942 14.7838 1.4784 0.4369 10.8139
114 7.3667 0.8329 5.3801 1.5018 0.4599 29.4297
115 4.6978 1.6379 15.4465 1.4925 0.4610 24.0447
116 7.7196 2.9533 5.5500 1.5111 0.4676 21.1891
117 5.2671 8.0505 14.5184 1.5341 0.4460 11.5975
118 1.1450 4.7616 5.5168 1.4772 0.4551 31.1364
119 1.5464 7.8888 14.2998 1.6190 0.4387 7.6511
120 3.8867 6.3209 5.6841 1.5064 0.4828 11.7030
121 2.0048 3.2384 13.9528 1.6562 0.4374 9.3548
122 5.5842 8.1905 5.7354 1.5206 0.4772 10.5771
123 8.0832 7.3054 15.2571 1.4903 0.4725 25.7971
124 2.5368 2.4663 5.7786 1.5441 0.4678 11.2438
125 8.4034 5.4903 6.6526 1.6676 0.4582 6.0151
126 0.4201 6.9919 6.0536 1.5470 0.4477 8.4218
127 3.7315 6.9272 14.8731 1.5032 0.4602 11.5377
128 1.5817 1.0988 4.5591 1.4576 0.4733 80.7621
129 1.3089 7.9371 4.8779 1.4623 0.4526 42.6657
130 1.0025 1.8451 6.4144 1.7534 0.4540 5.7576
131 3.6228 8.1958 5.0544 1.4957 0.4517 42.6858
132 6.7809 6.6304 5.0372 1.4720 0.4567 43.4322
133 5.5452 5.3696 5.0753 1.4913 0.4478 42.9055
134 7.2306 4.9505 5.2956 1.4653 0.4458 24.5023
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 476.0000

The total no. of electrons is correct. can you suggest if some thing I am missing. ( I did LAECHG=.TRUE. then chgsum.pl AECCAR0 AECCAR2 and bader CHGCAR -ref CHGCAR_sum)

thank you for your help and suggestions.

best
narasimham

[graeme]

You might want to consider the C-H groups as a single species and just add their charges. Since the bond is highly covalent, and the H is much smaller than C, it looks like some of the C charge is being associated with H. This would not be a problem if they are considered together. The charge transfer to F looks reasonable.