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<div class="moz-cite-prefix">It looks to me that for "run_lapw -so"
calculations that lapwso writes the coefficients for up to
case.vectorso and the coefficients for down to case.vectorsodn.
However, I think the coefficients are supposed to be the same for
up and dn for non-spin polarized calculations with spin orbit,
which is why lapw2 only needs case.vectorso. The existence of the
case.vectorsodn is probably because it saves a step (i.e., so
user's don't have to do "cp case.vectorso case.vectorsodn"), if
spin polarized files need to be mimicked in order to do some
calculations. The need to sometimes mimick a spin polarized
calculation for OPTIC (as described in the WIEN2k usersguide) or
wien2wannier (as described in the wien2wannier usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/wien2wannier_userguide.pdf">http://www.wien2k.at/reg_user/textbooks/wien2wannier_userguide.pdf</a>
]) are likely examples.<br>
<br>
On 5/9/2015 6:37 AM, Martin Gmitra wrote:<br>
</div>
<blockquote
cite="mid:CAG-DMb3B=ogcZ4FsGRMfKK7Ytv-7fD_cpc-EjtbUWmd1-+savw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Gavin,
<div><br>
</div>
<div>Thanks for your answer. Does it mean that coefficients for
both the spinors up and down in non-spin polarized calculation
are stored in case.vectorso?</div>
<div>How they are than encoded?</div>
<div>And how one understands that lapwso creates two files with
expansion coefficients, see e.g. SRC_lapwso/kptout.F line 266
(version 14.2) [unit 41 and 42]?<br>
</div>
<div><br>
</div>
<div>Best,</div>
<div>Martin</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, May 8, 2015 at 7:49 PM, Gavin
Abo <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">For a
non-spin polarized spin-orbit calculation (run_lapw -so),
lapw2 should read one file case.vectorso. So you do not
need case.vectorsodn.<br>
<br>
For a spin polarized spin-orbit calculation (runsp_lapw
-so), lapw2 should read two files case.vectorsoup and
case.vectorsodn. So you do need case.vectorsodn.<br>
<br>
If you check the :log file (after running: runsp_lapw -so),
you will probably see that case.vectorsoup and
case.vectorsodn are read it two different steps:<br>
<br>
x lapw2 -up -c -so => lapw2 reads case.vectorsoup<br>
x lapw2 -dn -c -so => lapw2 reads case.vectorsodn (as
unit 10 in dnlapw2.def)
<div>
<div class="h5"><br>
<br>
On 5/8/2015 8:08 AM, Martin Gmitra wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k users,<br>
<br>
I am just perhaps coming with a primitive question. I
had a look into the code for lapw2 and I can not see a
point why lapw2 does not read case.vectorsodn file in
case we are dealing with non-magnetic calculations
with spin-orbit coupling. Is there a simple
explanation why we do not need information from the
case.vectorsodn?<br>
<br>
Thanks in advance for replay,<br>
Martin Gmitra<br>
Uni Regensburg<br>
</blockquote>
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