Dear QE users,
I try to analysis the atomic charge. I found that Lowdin charge analysis can be
implemeted by QE. I dod a test with NO2. I get the the result as following:
Lowdin Charges:
???? Atom #?? 1: total charge =?? 4.5377, s =? 1.2595, p =? 3.2782,
???????????????? spin up????? =?? 2.4718, s =? 0.7016, p =? 1.7701,
???????????????? spin down??? =?? 2.0659, s =? 0.5578, p =? 1.5081,
???????????????? polarization =?? 0.4058, s =? 0.1438, p =? 0.2620,
???? Atom #?? 2: total charge =?? 6.1075, s =? 1.7256, p =? 4.3818,
???????????????? spin up????? =?? 3.1926, s =? 0.8642, p =? 2.3284,
???????????????? spin down??? =?? 2.9149, s =? 0.8614, p =? 2.0534,
???????????????? polarization =?? 0.2777, s =? 0.0027, p =? 0.2749,
???? Atom #?? 3: total charge =?? 6.1113, s =? 1.7254, p =? 4.3859,
???????????????? spin up????? =?? 3.1939, s =? 0.8641, p =? 2.3298,
???????????????? spin down??? =?? 2.9174, s =? 0.8613, p =? 2.0561,
???????????????? polarization =?? 0.2765, s =? 0.0028, p =? 0.2737,
The strange thing is that the total charge of all atom is ~16.7 instead of 17
in NO2 molecules.
Can you give me some instructions or explanation to fix this problem?
I great appreciate your help.
Sincerely,?-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com, ddloc at skku.edu
