[Wien] x w2w error in WIEN2k.14
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Oct 29 08:33:11 CET 2015
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.fang at gmail.com
> <mailto: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
> <mailto: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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--
P.Blaha
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