<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>Dear all:<BR> I want to calculate the dipole and quadrupole moment of Ag atom when it adsorped on MgO slab using the one-side modle. How can I complete the calculation with pwscf? Though I examined the example 10 and searched the revelant information in maillist, I still have no ideas on it. <BR> So I try the calculation with H atom adsorped on 5Layer Al slab, the steps are:<BR> 1. relaxation the small system<BR> 2. contiune the calculation with the keyword "nscf" "lberry" "gdir" and "nppstr".<BR>I find it fails with information "Polarization is only for insulator and no empty band" if I using the "smearing" or the systme has odd electron. And it succeeds with even electron and "occupation=fixed". <BR> The results
is:<BR>_______________________________________________________________________________________<BR> P = -2.0127787 (mod 31.8198000) (e/Omega).bohr</DIV>
<DIV> P = -0.0022491 (mod 0.0355556) e/bohr^2</DIV>
<DIV> P = -0.1285842 (mod 2.0327730) C/m^2</DIV>
<DIV> The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )<BR>---------------------------------------------------------------------------------------<BR>So I have three questions on the exercise:<BR> 1. Are the results diople moment with different units?<BR> 2. How can I get quadrupole moment?<BR> 3. How can I do if the system has odd electron?</DIV>
<DIV>Any comments are appreciated!<BR>Thanks in advance!<BR>Best wishes!</DIV>
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