<div dir="ltr">Hello again, Elias and other friends<div><br></div><div>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 <b>[-2 eV : Fermi level]</b>, 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):</div><div><br></div><div>........................</div><div>.......................</div><div><div>coo.scf::BAN00024: 24 0.790387 0.836548 0.00000000</div><div>coo.scf::BAN00025: 25 0.811439 1.289508 0.00000000</div><div>coo.scf::BAN00026: 26 0.953500 1.322838 0.00000000</div><div>coo.scf::BAN00011: 11 0.116011 0.182452 1.00000000</div><div>coo.scf::BAN00012: 12 0.130433 0.323401 1.00000000</div><div>coo.scf::BAN00013: 13 0.169557 0.378686 1.00000000</div><div>coo.scf::BAN00014: 14 0.178094 0.378686 1.00000000</div><div>coo.scf::BAN00015: 15 0.285174 0.384151 1.00000000</div><div>coo.scf::BAN00016: 16 0.379300 0.440858 1.00000000</div><div>coo.scf::BAN00017: 17 0.379300 0.453203 1.00000000</div><div>coo.scf::BAN00018: 18 0.437305 0.505464 1.00000000</div><div>coo.scf::BAN00019: 19 0.457343 0.518077 1.00000000</div><div>coo.scf::BAN00020: 20 0.507264 0.554418 1.00000000</div><div>coo.scf::BAN00021: 21 0.512462 0.586689 1.00000000</div><div>coo.scf::BAN00022: 22 0.663287 0.710297 0.00000000</div><div>coo.scf::BAN00023: 23 0.746379 0.821607 0.00000000</div><div>coo.scf::BAN00024: 24 0.790501 0.836505 0.00000000</div><div>coo.scf::BAN00025: 25 0.811555 1.289596 0.00000000</div><div>coo.scf::BAN00026: 26 0.953592 1.322888 0.00000000</div></div><div><br></div><div>Personally, I think <b>this file didn't show me the which bands span in the energy range [-2 eV : Fermi level].</b> 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<b>?</b> I also wander what rules WIEN2k code depends on to print the information of band indices in specific energy windows in case.scf* files?</div><div><br></div><div>With my best regards</div><div>Fang</div><div class="gmail_extra"><br><div class="gmail_quote">2015-10-27 21:33 GMT+08:00 Yue-Wen Fang <span dir="ltr"><<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</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"><div dir="ltr">Hi, Elias,<div><br></div><div>Thank's for your instructions. I'll try to use these commands to find the hoppings. </div><div><br></div><div><br></div><div>Many thanks</div><span class=""><font color="#888888"><div>Fang</div><div><br></div></font></span><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">2015-10-27 21:20 GMT+08:00 Elias Assmann <span dir="ltr"><<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>></span>:<br></div></div><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"><div><div class="h5"><span>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>
</span>The file ‘case_hr.dat’ contains seven columns: the displacement 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>
<div><div><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>
<br>
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<br></span></blockquote></div><span class=""><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div>
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