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Atom 1 Co
... s_up, s_down
-0.6467296335E+00 -0.6467298226E+00
... {p_up}, {p_down}
-0.2636212409E+00 -0.2636053049E+00
-0.4364782985E+00 -0.4365023119E+00
-0.4252573302E+00 -0.4252975289E+00
... {d_up}, {d_down}
-0.1669786112E+01 -0.1669653297E+01
-0.1580769732E+01 -0.1580756466E+01
-0.1582401790E+01 -0.1582432512E+01
-0.1679412721E+01 -0.1679278158E+01
-0.1682235880E+01 -0.1682277007E+01
eband_atom (eV) = 1 -0.1993322515E+02
Atom 2 Co
... s_up, s_down
-0.6835768897E+00 -0.6835768896E+00
... {p_up}, {p_down}
-0.5715411177E+00 -0.5715411127E+00
-0.5897215201E+00 -0.5897215163E+00
-0.5656656874E+00 -0.5656656838E+00
... {d_up}, {d_down}
-0.1903550770E+01 -0.1903550764E+01
-0.1835144041E+01 -0.1835144048E+01
-0.1835830198E+01 -0.1835830190E+01
-0.1825190745E+01 -0.1825190738E+01
-0.1826977107E+01 -0.1826977108E+01
eband_atom (eV) = 2 -0.2327439613E+02
Atom 3 Co
... s_up, s_down
-0.6467112673E+00 -0.6467110699E+00
... {p_up}, {p_down}
-0.2635939151E+00 -0.2636098323E+00
-0.4364855782E+00 -0.4364615513E+00
-0.4252816036E+00 -0.4252414130E+00
... {d_up}, {d_down}
-0.1669602353E+01 -0.1669735165E+01
-0.1580801284E+01 -0.1580814547E+01
-0.1582477349E+01 -0.1582446610E+01
-0.1679287086E+01 -0.1679421643E+01
-0.1682285546E+01 -0.1682244447E+01
eband_atom (eV) = 3 -0.1993321226E+02
eband_tot, eband_proj_tot (eV) = -0.6322845320E+02 -0.6314083353E+02
|
