<div dir="ltr"><div>Dear Elias,</div><div><br></div><div>I'm really sorry for my late response,</div><div>and appreciate your fruitful report (about ifort+ATLAS).</div><div><br></div><div>My problem was solved:</div><div>
It was just the problem of reading "lapw2 -c" in dayfile.</div><div>(and also I'm thankful for the discussion,</div><div><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019639.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019639.html</a>)</div>
<div><br></div><div><br></div><div><br></div><div>==================================================</div><div><br></div><div><br></div><div><br></div><div>At present, my trouble is that "how to treat the real and imaginary part of Wannier functions (FWs)".</div>
<div>(especially, in case of including spin-orbit coupling)</div><div><br></div><div>I think that either or both of the up and down WFs can (should?) be complex.</div><div>(For example, Fig. 4. in Comp. Phys. Commun. 181, 1888 (2010))</div>
<div><br></div><div>Q) Could anyone give me some comments for treating the real/imaginary of WFs?</div><div>Par exemple,</div><div>[1] Do I need to touch up the source code to separate them in outputs?</div><div>[2] or I have to do special handle the basis WF orbits in w2win files?</div>
<div>[3] or they have already been separately in outputs? (in each xsf files)</div><div><br></div><div>If [3] is the right way, I have another question.</div><div>Q) There should be twelve xsf files for SrVO3 (incl SO): Does which file have which part of real/imaginary?</div>
<div>case_1.xsfup ¦¤<br></div><div>case_2.xsfup ¦©¨Í</div><div>case_3.xsfup ¦¥</div><div>case_4.xsfup ¦¤</div><div>case_5.xsfup ¦©¨Î</div><div>case_6.xsfup ¦¥</div><div>case_1.xsfdn ¦¤</div><div>case_2.xsfdn ¦©¨Ï</div><div>case_3.xsfdn ¦¥</div>
<div>case_4.xsfdn ¦¤</div><div>case_5.xsfdn ¦©¨Ð</div><div>case_6.xsfdn ¦¥</div><div><br></div><div><br></div><div><br></div><div>==================================================</div><div><br></div><div><br></div><div><br>
</div><div>Here are my additional questions:</div><div>To reproduce the example of Sr2IrO4 in Comp. Phys. Commun. 181, 1888 (2010),</div><div>I tried to construct the WFs by eq. 14.</div><div><br></div><div>Q) Could you check whether the below information is right..?</div>
<div>===== .w2winup =====</div><div>BOTH</div><div> 73 74 # min band Nmin, max band Nmax</div><div> 3 2 # LJMAX max in exp(ibr) expansion, #Wannier functions</div><div>1 # d-xz + id-yz orbital, i.e., Y(2,1)</div>
<div> 2 2 1 1.00000000 0.00000000 # index of atom, L, M, coefficient (complex)</div><div>2 # d-xy orbital, i.e., Y(2,-2) - Y(2,2)</div><div> 2 2 -2 0.00000000 0.70710677 # index of atom, L, M, coefficient (complex)</div>
<div> 2 2 2 0.00000000 -0.70710677 # index of atom, L, M, coefficient (complex)</div><div>=====.w2windn =====</div><div>BOTH</div><div> 73 74 # min band Nmin, max band Nmax</div><div> 3 2 # LJMAX max in exp(ibr) expansion, #Wannier functions</div>
<div>2 #d-xy orbital, i.e., Y(2,-2) - Y(2,2)</div><div> 2 2 -2 0.00000000 0.70710677 # index of atom, L, M, coefficient (complex)</div><div> 2 2 2 0.00000000 -0.70710677 # index of atom, L, M, coefficient (complex)</div>
<div>1 #d-xz - id-yz orbital, i.e., Y(2,-1)</div><div> 2 2 -1 1.00000000 0.00000000 # index of atom, L, M, coefficient (complex)</div><div><br></div><div>If they are right, I will get the four xsf files.</div>
<div>case_1.xsfup.gz</div><div>case_2.xsfup.gz</div><div>case_1.xsfdn.gz</div><div>caxe_2.xsfdn.gz</div><div><br></div><div>Q) Does which file have which part of real/imaginary?</div><div><br></div><div><br></div><div><br>
</div><div>Thank you for giving me your time and consideration.</div><div><br></div><div>With best regards</div><div><br></div><div>Kyohn</div></div>