<div dir="ltr"><div>Dear WIEN2k users,</div><div><br></div><div>I hope to obtain the coefficients for eigenvectors in case of including spin-orbit coupling,</div><div>and have read below comments.</div><div># <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html</a></div>
<div># <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html</a></div><div><br></div><div>In LAPW1, I checked that</div>
<div>Z(NV,NE) (or ZLOCAL) in wfpnt.F has the informations</div><div>and will be printed out like below. (with the option WFPRI)</div><div><br></div><div> RECIPROCAL LATTICE VECTORS</div><div><br></div><div> 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY ...</div>
<div> -2 0 0</div><div> 0.275695 0.258192 0.000000 0.102118 -0.499471 -0.566221 ...</div><div> 0 0 0</div><div> 0.275695 -0.258192 0.000000 0.102118 -0.499471 0.566221 ...</div>
<div> -1 -1 -1</div><div> 0.259429 0.000000 0.239793 -0.156834 0.421004 0.000000 ...</div><div> -1 -1 1</div><div> 0.259429 0.000000 -0.239793 -0.156834 0.421004 0.000000 ...</div>
<div><br></div><div>i.e.,</div><div>Z(1,1) Z(1,2) Z(1,3) Z(1,4) ...</div><div>Z(2,1) Z(2,2) Z(2,3) Z(2,4) ...</div><div>Z(3,1) Z(3,2) Z(3,3) Z(3,4) ...</div><div>...</div><div><br></div><div><br></div><div><br></div><div>
Q) I found the array "vect(@,#,spin)" in LAPWSO, and expect it replaces the role of Z.</div><div>So I think that to get the coefficients, one should print it like</div><div>vect(1,1,1) vect(1,2,1) vect(1,3,1) vect(1,4,1) ...</div>
<div>vect(2,1,1) vect(2,2,1) vect(2,3,1) vect(2,4,1) ...</div><div>vect(3,1,1) vect(3,2,1) vect(3,3,1) vect(3,4,1) ...</div><div>...</div><div>Is the process OK..?</div><div>If not, is there any extra treatment for vect..?</div>
<div><br></div><div><br></div><div><br></div><div>Thank you for reading this mail.</div><div>Any comment will be very helpful for me.</div><div><br></div><div>Have a nice day!</div><div><br></div><div>Kyohn</div></div>