bader charge analysis
Posted: Fri Nov 04, 2011 5:28 pm
Dear all
when I calculated the H2 adsorption on the Pd atom with VASP 5.2 package, and PAW-GGA POTCAR,I set
the INCAR is
SYSTEM＝#
ENCUT=400
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
NSW=0
IBRION=-1
EDIFFG=-0.02
LAECHG=TRUE
LADDGRID=TRUE
LWAVE=FALSE
PREC=Normal
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 12.5916 18.1168 17.9582 1.0021 0.3258 705.3674
2 12.6037 17.5280 18.5329 0.9575 0.2919 628.1671
3 16.6944 16.5248 12.9132 9.9286 1.2131 251.4918
4 16.6998 12.5252 16.8780 9.9123 1.2077 263.9064
5 8.7507 8.5581 12.8786 9.9369 1.2231 241.5581
6 8.7478 12.5516 8.9095 9.9363 1.2214 238.4649
7 8.7883 12.5543 12.8999 9.8655 1.2253 15.4405
8 8.7288 12.5215 16.8726 9.9644 1.2307 252.4174
9 8.7348 16.5152 12.9021 9.9102 1.2230 246.1041
10 12.7269 8.5745 8.8956 9.9263 1.2095 248.7452
11 12.7210 8.6019 12.8808 9.8595 1.2263 15.4043
12 12.7225 8.5409 16.8644 9.9561 1.2281 211.6253
13 12.7210 12.5539 8.9494 9.8602 1.2260 15.4112
14 12.7178 12.5605 12.9143 9.9282 1.2771 15.8349
15 12.7204 12.5337 16.8415 9.8596 1.2224 15.3877
16 12.7173 16.5424 8.9261 9.9255 1.2133 221.0170
17 12.7216 16.4859 12.9185 9.8664 1.2234 15.4356
18 12.6988 16.5822 16.9752 9.8975 1.0364 30.8731
19 16.6987 8.5645 12.8816 9.9334 1.2170 272.7651
20 16.6948 12.5596 8.9168 9.9129 1.2055 266.4226
21 16.6581 12.5450 12.9017 9.8677 1.2251 15.4522
22 14.7073 18.4498 12.9194 11.0679 1.2772 320.0824
23 8.5770 10.3603 10.6957 11.0124 1.2537 171.4736
24 8.5713 10.3429 15.0749 11.0266 1.2535 169.9173
25 8.5633 14.7448 10.7035 11.0312 1.2599 169.9309
26 8.5523 14.7278 15.0944 11.0502 1.2599 178.2497
27 12.7272 6.6446 10.8788 11.0657 1.2700 309.2417
28 12.7268 6.6302 14.8645 11.0179 1.2644 280.1485
........
! and 2 -atom present 2H-atoms which adsorbed on the Pd-atom . The total charge is 1.9596 while the total charge of H2-gas is 2.
Please,if the results showed the charge transfer from H2 to Pd?
Thanks in advance.
when I calculated the H2 adsorption on the Pd atom with VASP 5.2 package, and PAW-GGA POTCAR,I set
the INCAR is
SYSTEM＝#
ENCUT=400
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
NSW=0
IBRION=-1
EDIFFG=-0.02
LAECHG=TRUE
LADDGRID=TRUE
LWAVE=FALSE
PREC=Normal
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 12.5916 18.1168 17.9582 1.0021 0.3258 705.3674
2 12.6037 17.5280 18.5329 0.9575 0.2919 628.1671
3 16.6944 16.5248 12.9132 9.9286 1.2131 251.4918
4 16.6998 12.5252 16.8780 9.9123 1.2077 263.9064
5 8.7507 8.5581 12.8786 9.9369 1.2231 241.5581
6 8.7478 12.5516 8.9095 9.9363 1.2214 238.4649
7 8.7883 12.5543 12.8999 9.8655 1.2253 15.4405
8 8.7288 12.5215 16.8726 9.9644 1.2307 252.4174
9 8.7348 16.5152 12.9021 9.9102 1.2230 246.1041
10 12.7269 8.5745 8.8956 9.9263 1.2095 248.7452
11 12.7210 8.6019 12.8808 9.8595 1.2263 15.4043
12 12.7225 8.5409 16.8644 9.9561 1.2281 211.6253
13 12.7210 12.5539 8.9494 9.8602 1.2260 15.4112
14 12.7178 12.5605 12.9143 9.9282 1.2771 15.8349
15 12.7204 12.5337 16.8415 9.8596 1.2224 15.3877
16 12.7173 16.5424 8.9261 9.9255 1.2133 221.0170
17 12.7216 16.4859 12.9185 9.8664 1.2234 15.4356
18 12.6988 16.5822 16.9752 9.8975 1.0364 30.8731
19 16.6987 8.5645 12.8816 9.9334 1.2170 272.7651
20 16.6948 12.5596 8.9168 9.9129 1.2055 266.4226
21 16.6581 12.5450 12.9017 9.8677 1.2251 15.4522
22 14.7073 18.4498 12.9194 11.0679 1.2772 320.0824
23 8.5770 10.3603 10.6957 11.0124 1.2537 171.4736
24 8.5713 10.3429 15.0749 11.0266 1.2535 169.9173
25 8.5633 14.7448 10.7035 11.0312 1.2599 169.9309
26 8.5523 14.7278 15.0944 11.0502 1.2599 178.2497
27 12.7272 6.6446 10.8788 11.0657 1.2700 309.2417
28 12.7268 6.6302 14.8645 11.0179 1.2644 280.1485
........
! and 2 -atom present 2H-atoms which adsorbed on the Pd-atom . The total charge is 1.9596 while the total charge of H2-gas is 2.
Please,if the results showed the charge transfer from H2 to Pd?
Thanks in advance.