Dear all:
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.
So I try the calculation with H atom adsorped on 5Layer Al slab, the steps
are:
1. relaxation the small system
2. contiune the calculation with the keyword "nscf" "lberry" "gdir" and
"nppstr".
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".
The results is:
_______________________________________________________________________________________
P = -2.0127787 (mod 31.8198000) (e/Omega).bohr
P = -0.0022491 (mod 0.0355556) e/bohr^2
P = -0.1285842 (mod 2.0327730) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
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So I have three questions on the exercise:
1. Are the results diople moment with different units?
2. How can I get quadrupole moment?
3. How can I do if the system has odd electron?
Any comments are appreciated!
Thanks in advance!
Best wishes!
shuix
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