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 <[email protected]>: > 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 <[email protected]>: > >> 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/⟩ >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> >> > > > -- > > ------------------------------------------------------------------------------------------------------------ > 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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