Dear Ming,
the projwfc will compute spin-up and spin-down Lowdin charges, but only
if you did include spin in your pw calculation, by setting nspin=2.
kind reagrds
On 2020-12-11 06:34, Ming Lei wrote:
Dear Users,
After running projwfc.x, at the end of the output file, it shows
Lowdin Charges:
Atom # 1: total charge = 13.5212, s, p, d, f = 2.6218 5.9990
4.9003
Atom # 2: total charge = 13.5212, s, p, d, f = 2.6218 5.9990
4.9003
Atom # 3: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Atom # 4: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Atom # 5: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Atom # 6: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Atom # 7: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Atom # 8: total charge = 7.0913, s, p, d, f = 1.9097 5.1816
0.0000
Spilling Parameter: 0.0059
There is no information about the magnetic moment of each atom. So
how to calculate atomic magnetic moment in the non-collinear
spin-orbit calculations?
Any suggestion will be appreciated. Thank you.
Ming Lei
University of California, Riverside
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
