Hi, Peter adn Elias, Thanks for your clear answer to my questions. In my last email, the energy window should be 1 eV below the fermi level as you said. Besides, I should point out that there is an improper statement in my previous email. For the 4-atom CoO, the dominant electronic states between [-1 eV : Fermi level] are mostly composed by Co: dx2y2, dxy, as well as px and py of oxygen.
Yes, the file I searched was case.scf2up. Thanks for your PS. I am encountering another question in the case of 4-atom CoO. To say in detail, if I input too many projections (eg. 7 projections) in the step of "init_w2w", the program would crash and say that "write_inwf: too many projections, 7 > 6". How can I add more bands to projections? Bests Fang 2015-10-29 15:33 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > 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/⟩ >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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/> >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate East China Normal University <http://english.ecnu.edu.cn/>
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