[Wien] about the optical calculation

[Carrier, Pierre]

Hello Yushan,

Yes, I think that there should be (in the manual, page 123) a line like

> run spin-orbit coupling : x lapwso [-so]

before the optic part: x opticc -so 

Anyway, the idea is that you need to create the files with the extension
<case>.*so, since "x optics -so" needs these extension files (see the
"optics.def").

Good luck,
Pierre 

-----Original Message-----
From: Yushan Wang [mailto:wys at UDel.Edu]
Sent: Tuesday, August 05, 2003 10:48 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] about the optical calculation



Dear users,
while I was conducting the optical calculation for TiO2 without inversion
symmetry and spin-orbit coupling, I failed enen though I followed the
instruction in P 123 of the wien2k manual book.
 there is no such files case. vectorso and case.vectorsoup after SCF run.
so the following step can not proceed. it seem that there are some errors
in the manual book. who know how to deal with it?

yushan

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