[Pw_forum] spin polarized lowdin charges
Cyrille Barreteau
cbarreteau at cea.fr
Thu Apr 29 08:07:27 CEST 2004
Dear pwscf users,
I am doing a calculation of a magnetic Fe (cuboctahedron) cluster and I would
like to get the magnetic decomposition on each atomic site of the cluster.
From projwfc.x I am able to get the total Lowdin charge decomposition
(see below) but I would also like the up and down spin charge decomposition.
How can I obtain this information?
thanks,
cyrille
Lowdin Charges:
Atom # 1: total charge = 7.4091, s, p, d, f = 0.8321 0.0000 6.5770
Atom # 2: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 3: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 4: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 5: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 6: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 7: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 8: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 9: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 10: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 11: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 12: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Atom # 13: total charge = 7.9526, s, p, d, f = 0.8952 0.0000 7.0574
Spilling Parameter: 0.0112
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| Cyrille Barreteau | phone:+33 (0)1 69 08 29 51 |
| CEA Saclay | |
| DSM/DRECAM/SPCSI | fax : +33 (0)1 69 08 84 46 |
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