[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

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.fang at 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.assmann at 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/>
>
>
>
>


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