The :BANxxx label in case.scf shows the bands "around EF" and these energies are given in Ry. Apparently there are 21 bands occupied up to EF (seen by the occupation in the last column and EF is about 0.587 Ry. The two bands you are looking for are probably band 20 and 21, ranging from 0.507-0.587 Ry (= 1 eV below EF, not 2 eV as you wrote ??) You can see in addition, that there is a "small" overlap with band 19, so you have to care about entanglement.

PS: I hope you searched in case.scf2up, not scf2 !

On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:
Hello again, Elias and other friends

I calculated the band structure of 4-atom CoO with G-type
antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV).
I also got from band that in the energy range *[-2 eV : Fermi level]*,
dx2-y2 and dxy dominates the main features of band structure. I thus
wanted to use these bands to construct WF. However, after "grep :BAN
case.scf2", it gave the information (I wrote the last lines here):

........................
.......................
coo.scf::BAN00024:  24    0.790387    0.836548  0.00000000
coo.scf::BAN00025:  25    0.811439    1.289508  0.00000000
coo.scf::BAN00026:  26    0.953500    1.322838  0.00000000
coo.scf::BAN00011:  11    0.116011    0.182452  1.00000000
coo.scf::BAN00012:  12    0.130433    0.323401  1.00000000
coo.scf::BAN00013:  13    0.169557    0.378686  1.00000000
coo.scf::BAN00014:  14    0.178094    0.378686  1.00000000
coo.scf::BAN00015:  15    0.285174    0.384151  1.00000000
coo.scf::BAN00016:  16    0.379300    0.440858  1.00000000
coo.scf::BAN00017:  17    0.379300    0.453203  1.00000000
coo.scf::BAN00018:  18    0.437305    0.505464  1.00000000
coo.scf::BAN00019:  19    0.457343    0.518077  1.00000000
coo.scf::BAN00020:  20    0.507264    0.554418  1.00000000
coo.scf::BAN00021:  21    0.512462    0.586689  1.00000000
coo.scf::BAN00022:  22    0.663287    0.710297  0.00000000
coo.scf::BAN00023:  23    0.746379    0.821607  0.00000000
coo.scf::BAN00024:  24    0.790501    0.836505  0.00000000
coo.scf::BAN00025:  25    0.811555    1.289596  0.00000000
coo.scf::BAN00026:  26    0.953592    1.322888  0.00000000

Personally, I think *this file didn't show me the which bands span in
the energy range [-2 eV : Fermi level].* The calculations (in previous
emails) two days ago printed the band indices in valence bands in the
case.scf files, but this time it was not.  I know that I can find the
requested information from band.agr files, but this option slows down my
jobs. My question is how to find the band index in the interested energy
windows in a faster way*?* I also wander what rules WIEN2k code depends
on to print the information of band indices in specific energy windows
in case.scf* files?

With my best regards
Fang

2015-10-27 21:33 GMT+08:00 Yue-Wen Fang <yuewen.f...@gmail.com
<mailto:yuewen.f...@gmail.com>>:

    Hi, Elias,

    Thank's for your instructions. I'll try to use these commands to
    find the hoppings.


    Many thanks
    Fang


    2015-10-27 21:20 GMT+08:00 Elias Assmann <elias.assm...@gmail.com
    <mailto:elias.assm...@gmail.com>>:

        On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:
        > For the hoping
        > integral, I reviewed the content of case_hr.dat, it contains much 
data,
        > how could I find hopping between different orbitals?

        The file ‘case_hr.dat’ contains seven columns: the displacement
        R, the
        WF indices i and j, and the complex hopping amplitude H_ij(R):
        Rx Ry Rz  i j  Re Im

        I usually just use ‘grep’ to filter out specific hoppings, e.g.

        $ grep case_hr.dat -e '^ +0 +0 +0'

        for the local terms, or

        $ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '

        for the diagonal (i=j) terms.

        --
        Elias Assmann
        Institute of Theoretical and Computational Physics
        TU Graz                   ⟨https://itp.tugraz.at/⟩


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    Yue-Wen FANG, PhD candidate
    East China Normal University <http://english.ecnu.edu.cn/>






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Yue-Wen FANG, PhD candidate
East China Normal University <http://english.ecnu.edu.cn/>





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