Dear All,
I used projwfc.x to produce PDOS and lowdin charges but all of total charges
are positive as below.
I don’t know if my output is correct or I should do another calculations to
reach the final output. Based on my knowledge sum of the charges of all atoms
have to be equal to zero.
Any suggestion is really appreciated.
Best,
Raha
Lowdin Charges:
Atom # 1: total charge = 5.2613, s, p, d, f = 1.3179 3.9435 0.0000
Atom # 2: total charge = 3.7891, s, p, d, f = 0.9298 2.8593 0.0000
Atom # 3: total charge = 5.2572, s, p, d, f = 1.3342 3.9230 0.0000
Atom # 4: total charge = 3.7551, s, p, d, f = 0.8776 2.8776 0.0000
Atom # 5: total charge = 3.9309, s, p, d, f = 0.8966 3.0342 0.0000
Atom # 6: total charge = 3.6735, s, p, d, f = 0.8623 2.8112 0.0000
Atom # 7: total charge = 5.4134, s, p, d, f = 1.2207 4.1927 0.0000
Atom # 8: total charge = 0.6575, s, p, d, f = 0.6575 0.0000 0.0000
Atom # 9: total charge = 0.6583, s, p, d, f = 0.6583 0.0000 0.0000
Atom # 10: total charge = 5.2284, s, p, d, f = 1.3715 3.8570 0.0000
Atom # 11: total charge = 3.8796, s, p, d, f = 0.9485 2.9311 0.0000
Atom # 12: total charge = 4.7730, s, p, d, f = 1.1758 3.5972 0.0000
Atom # 13: total charge = 7.0943, s, p, d, f = 1.8605 5.2338 0.0000
Atom # 14: total charge = 5.7094, s, p, d, f = 1.6089 4.1005 0.0000
Atom # 15: total charge = 5.7361, s, p, d, f = 1.6353 4.1008 0.0000
Atom # 16: total charge = 11.1441, s, p, d, f = 1.0202 0.5294 9.5945
Atom # 17: total charge = 11.1219, s, p, d, f = 1.0086 0.5286 9.5847
Spilling Parameter: 0.0104
Khadije Khalili
PhD student of Solid State Physics
University of Mazandaan
Babolsar, Iran
Sent from Windows Mail_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
