<div dir="ltr"><div><div>Hi, Peter adn Elias, </div><div><br></div><div>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. <div><br></div><div>Yes, the file I searched was case.scf2up. Thanks for your PS.<br><div><br></div><div>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? </div><div><br></div><div>Bests</div><div>Fang</div></div><div><br></div><div><br><div class="gmail_extra"><br><div class="gmail_quote">2015-10-29 15:33 GMT+08:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">The :BANxxx label in case.scf shows the bands "around EF" and these energies are given in Ry.<br>
Apparently there are 21 bands occupied up to EF (seen by the occupation in the last column and EF is about 0.587 Ry.<br>
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 ??)<br>
You can see in addition, that there is a "small" overlap with band 19, so you have to care about entanglement.<br>
<br>
PS: I hope you searched in case.scf2up, not scf2 !<span class=""><br>
<br>
On 10/29/2015 05:46 AM, Yue-Wen Fang wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><span class="">
Hello again, Elias and other friends<br>
<br>
I calculated the band structure of 4-atom CoO with G-type<br>
antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV).<br></span>
I also got from band that in the energy range *[-2 eV : Fermi level]*,<span class=""><br>
dx2-y2 and dxy dominates the main features of band structure. I thus<br>
wanted to use these bands to construct WF. However, after "grep :BAN<br>
case.scf2", it gave the information (I wrote the last lines here):<br>
<br>
........................<br>
.......................<br>
coo.scf::BAN00024: 24 0.790387 0.836548 0.00000000<br>
coo.scf::BAN00025: 25 0.811439 1.289508 0.00000000<br>
coo.scf::BAN00026: 26 0.953500 1.322838 0.00000000<br>
coo.scf::BAN00011: 11 0.116011 0.182452 1.00000000<br>
coo.scf::BAN00012: 12 0.130433 0.323401 1.00000000<br>
coo.scf::BAN00013: 13 0.169557 0.378686 1.00000000<br>
coo.scf::BAN00014: 14 0.178094 0.378686 1.00000000<br>
coo.scf::BAN00015: 15 0.285174 0.384151 1.00000000<br>
coo.scf::BAN00016: 16 0.379300 0.440858 1.00000000<br>
coo.scf::BAN00017: 17 0.379300 0.453203 1.00000000<br>
coo.scf::BAN00018: 18 0.437305 0.505464 1.00000000<br>
coo.scf::BAN00019: 19 0.457343 0.518077 1.00000000<br>
coo.scf::BAN00020: 20 0.507264 0.554418 1.00000000<br>
coo.scf::BAN00021: 21 0.512462 0.586689 1.00000000<br>
coo.scf::BAN00022: 22 0.663287 0.710297 0.00000000<br>
coo.scf::BAN00023: 23 0.746379 0.821607 0.00000000<br>
coo.scf::BAN00024: 24 0.790501 0.836505 0.00000000<br>
coo.scf::BAN00025: 25 0.811555 1.289596 0.00000000<br>
coo.scf::BAN00026: 26 0.953592 1.322888 0.00000000<br>
<br></span>
Personally, I think *this file didn't show me the which bands span in<br>
the energy range [-2 eV : Fermi level].* The calculations (in previous<span class=""><br>
emails) two days ago printed the band indices in valence bands in the<br>
case.scf files, but this time it was not. I know that I can find the<br>
requested information from band.agr files, but this option slows down my<br>
jobs. My question is how to find the band index in the interested energy<br></span>
windows in a faster way*?* I also wander what rules WIEN2k code depends<span class=""><br>
on to print the information of band indices in specific energy windows<br>
in case.scf* files?<br>
<br>
With my best regards<br>
Fang<br>
<br>
2015-10-27 21:33 GMT+08:00 Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a><br></span>
<mailto:<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>>>:<span class=""><br>
<br>
Hi, Elias,<br>
<br>
Thank's for your instructions. I'll try to use these commands to<br>
find the hoppings.<br>
<br>
<br>
Many thanks<br>
Fang<br>
<br>
<br>
2015-10-27 21:20 GMT+08:00 Elias Assmann <<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a><br></span>
<mailto:<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>>>:<span class=""><br>
<br>
On 10/27/2015 02:04 PM, Yue-Wen Fang wrote:<br>
> For the hoping<br>
> integral, I reviewed the content of case_hr.dat, it contains much data,<br>
> how could I find hopping between different orbitals?<br>
<br>
The file ‘case_hr.dat’ contains seven columns: the displacement<br>
R, the<br>
WF indices i and j, and the complex hopping amplitude H_ij(R):<br>
Rx Ry Rz i j Re Im<br>
<br>
I usually just use ‘grep’ to filter out specific hoppings, e.g.<br>
<br>
$ grep case_hr.dat -e '^ +0 +0 +0'<br>
<br>
for the local terms, or<br>
<br>
$ grep case_hr.dat -Ee '^ +[-0-9]+ +[-0-9]+ +[-0-9]+ +([0-9]+) +\1 '<br>
<br>
for the diagonal (i=j) terms.<br>
<br>
--<br>
Elias Assmann<br>
Institute of Theoretical and Computational Physics<br>
TU Graz ⟨<a href="https://itp.tugraz.at/" rel="noreferrer" target="_blank">https://itp.tugraz.at/</a>⟩<br>
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