Dear all
I use QE 5.0.1 to calculate the electronic property of Silicine. and then I
want calculate the magnetic property of ribbon of Silicine with LSDA. but I can
not find the magnetic moment of every atom of Si. I just find the total
magnetic moment and absolute magnetic moment. my question is that how do I find
the magnetic moment of every atom under LSDA calculation?
the another question is about the LDA+U calculation. I don't find magnetic
moment on atom Si, so I use LDA+U to calculate the ribbon of Silicne. but I
can't plus U on Si. because the Si is not on the list which we can plus U. I
read userguide, that we can modify the set_hubbard_l.f90 and tabd.f90. but I
don't find the set_hubbard_l.90 in the directory PW/src. so that I can't
modify the file. and then I still can not calculate the LDA+U on Si. So which
file should be modified and add Si on the list like O and N?
however, we often calculate the magnetic property of material. and how to find
the spin moment and orbital moment in calculation?
thank you very much!
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