[Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation

夏宇阳 harriron at sjtu.edu.cn
Sun Apr 7 16:37:02 CEST 2024


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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