Dear all,
i am doing the MLWF calculation of KFe2As2. and i wonder know how to set band
indices.
Here are the band data(They have two parts):
spin up:
TEMP.-SMEARING WITH 0.00200 Ry
-S / Kb = -1.23098122
-(T*S)/2 = -0.00061549
Chem Pot = 0.21595875
Bandranges (emin - emax) and occupancy:
:BAN00138: 138 0.106226 0.203958 0.99998232
:BAN00139: 139 0.109999 0.204162 0.99998040
:BAN00140: 140 0.110964 0.207976 0.99987160
:BAN00141: 141 0.124619 0.222401 0.94618996
:BAN00142: 142 0.124620 0.224598 0.92998833
:BAN00143: 143 0.128098 0.237002 0.49531848
:BAN00144: 144 0.128098 0.244802 0.36415663
:BAN00145: 145 0.139946 0.256809 0.31798703
:BAN00146: 146 0.139954 0.268867 0.26439317
:BAN00147: 147 0.141006 0.275217 0.20029264
:BAN00148: 148 0.141194 0.280018 0.15643532
:BAN00149: 149 0.244234 0.323306 0.00000001
:BAN00150: 150 0.246671 0.323513 0.00000000
:BAN00151: 151 0.258618 0.361356 0.00000000
:BAN00152: 152 0.258656 0.363918 0.00000000
:BAN00153: 153 0.270297 0.388945 0.00000000
Energy to separate low and high energystates: -0.22906
:NOE : NUMBER OF ELECTRONS = 277.000
spin down:
TEMP.-SMEARING WITH 0.00200 Ry
-S / Kb = -1.23098122
-(T*S)/2 = -0.00061549
Chem Pot = 0.21595875
Bandranges (emin - emax) and occupancy:
:BAN00128: 128 0.105987 0.189245 0.99999992
:BAN00129: 129 0.106350 0.200158 0.99998569
:BAN00130: 130 0.107901 0.202819 0.99994998
:BAN00131: 131 0.114525 0.214050 0.99489891
:BAN00132: 132 0.114606 0.233903 0.93938606
:BAN00133: 133 0.186973 0.246794 0.28420547
:BAN00134: 134 0.187052 0.259525 0.27635539
:BAN00135: 135 0.194297 0.277080 0.21643727
:BAN00136: 136 0.194370 0.278194 0.21300873
:BAN00137: 137 0.197238 0.280269 0.12860379
:BAN00138: 138 0.197240 0.282380 0.12735150
:BAN00139: 139 0.203994 0.282578 0.07262851
:BAN00140: 140 0.203995 0.283249 0.07261446
:BAN00141: 141 0.244330 0.285107 0.00000002
:BAN00142: 142 0.244335 0.288372 0.00000002
:BAN00143: 143 0.245403 0.298816 0.00000001
Energy to separate low and high energystates: -0.22073
:NOE : NUMBER OF ELECTRONS = 277.000
Looking for your reply
With regards!
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