<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>And yes, you should not add RLO (relativistic local orbitals) for
optics [ <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/limitations/">http://susi.theochem.tuwien.ac.at/reg_user/limitations/</a>
].<br>
</p>
NX number of atoms for which <b>RLO</b>
is added <- Should be obvious that this and the NX1 lines related
to RLOs should be deleted from case.inso for doing optics.<br>
<br>
<div class="moz-cite-prefix">On 7/6/2017 2:14 PM, Gavin Abo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:bf8078c6-4e03-1f6c-0093-d1dcb71116b9@crimson.ua.edu">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<p><font face="Times New Roman">If you are editing case.inso by
hand, for NX and NX1, the X needs replaced by a number.
Though, I would think that you would want to use the nice and
easy to use interactive initso script in the terminal. [1]</font></p>
<p><font face="Times New Roman">[1]
<a class="moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10625.html"
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10625.html</a><br>
</font></p>
<div class="moz-cite-prefix">On 7/6/2017 1:46 PM, shaymlal
dayananda wrote:<br>
</div>
<blockquote type="cite"
cite="mid:127440295.682.1499370418272@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div id="yui_3_16_0_ym19_1_1499368348608_8004" dir="ltr"><span>Dear
Dr. Abo</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_8070"><span><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_8069"><span
id="yui_3_16_0_ym19_1_1499368348608_8175">Thank you for
your instruction. I already have tried that post in the
forum. It also gave me the same error for "x lapwso -up".</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_8477"><span
id="yui_3_16_0_ym19_1_1499368348608_8175"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_9140"><span
id="yui_3_16_0_ym19_1_1499368348608_8175">About the inso
file; Yes I do have case.inso in the working directory and
it is copied bellow. Please have a look on it and please
tell me if something is wrong in it. In my system I have
two uranium and five oxygen. If I am correct, I should not
add RLO in optics, and so, I believe the last three lines
are correct.<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_9229"><span
id="yui_3_16_0_ym19_1_1499368348608_8175"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_9300"><span
id="yui_3_16_0_ym19_1_1499368348608_8175">WFFIL<br
id="yui_3_16_0_ym19_1_1499368348608_9249">
4 1 0 llmax,ipr,kpot <br
id="yui_3_16_0_ym19_1_1499368348608_9250">
-12.0000 5.0000 emin,emax (output energy
window)<br id="yui_3_16_0_ym19_1_1499368348608_9251">
0. 1. 0. direction of magnetization
(lattice vectors)<br
id="yui_3_16_0_ym19_1_1499368348608_9252">
NX number of atoms for which
RLO is added<br id="yui_3_16_0_ym19_1_1499368348608_9253">
NX1 -4.97 0.0005 atom number,e-lo,de
(case.in1), repeat NX times<br
id="yui_3_16_0_ym19_1_1499368348608_9254">
0 0 0 0 0 number of atoms for which SO
is switch off; atoms<br
id="yui_3_16_0_ym19_1_1499368348608_9255">
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_10205"><span
id="yui_3_16_0_ym19_1_1499368348608_8175"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_10206"><span
id="yui_3_16_0_ym19_1_1499368348608_8175">Thank you in
advance.</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_10557"><span
id="yui_3_16_0_ym19_1_1499368348608_8175"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499368348608_10558"><span
id="yui_3_16_0_ym19_1_1499368348608_8175">Chami</span></div>
<div class="qtdSeparateBR"><br>
<br>
</div>
<div class="yahoo_quoted" style="display: block;">
<div style="font-family: times new roman, new york, times,
serif; font-size: 16px;">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, sans-serif; font-size:
16px;">
<div dir="ltr"><font size="2" face="Arial"> On Thursday,
July 6, 2017 12:35 PM, Gavin Abo <a
class="moz-txt-link-rfc2396E"
href="mailto:gsabo@crimson.ua.edu"
moz-do-not-send="true"><gsabo@crimson.ua.edu></a>
wrote:<br>
</font></div>
<br>
<br>
<div class="y_msg_container">
<div id="yiv2493537978">
<div>
<div><font face="Times New Roman">It has been
awhile such that I don't remember, but I
believe it was recommended not to use
runsp_lapw with "</font><font face="Times New
Roman"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291">-s
lapw1 -e lcore</span>" anymore as seen in</font><font
face="Times New Roman"><font face="Times New
Roman"> the post at [1] </font>even though
you still find a reference to it in the WIEN2k
17.1 usersguide under the optic section
"8.17.1 Execution" on page 177 [2].</font></div>
<div><font face="Times New Roman">However, the
above issue might come later after you have
addressed the current problem. The error
shows that there is a problem with your
SCFsp-U-SO.inso. Do you still have the file
in your WIEN2k working directory from when it
was created by initso_lapw? Perhaps it got
moved when you did the save_lapw. <br
clear="none">
</font></div>
<div><font face="Times New Roman">[1] <a
rel="nofollow" shape="rect"
class="yiv2493537978moz-txt-link-freetext
removed-link" target="_blank" href=""
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html</a><br
clear="none">
</font></div>
[2] <a rel="nofollow" shape="rect"
class="yiv2493537978moz-txt-link-freetext
removed-link" target="_blank" href=""
moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br
clear="none">
<br clear="none">
<div class="yiv2493537978yqt0507489565"
id="yiv2493537978yqtfd91260">
<div class="yiv2493537978moz-cite-prefix">On
7/6/2017 9:25 AM, shaymlal dayananda wrote:<br
clear="none">
</div>
<blockquote type="cite">
<div
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times,
serif;font-size:16px;">
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8197"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291">Dear Dr. Karel</span></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8292"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8378"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291">Thank you very
much for your support. I tried your
method. But command " runsp_lapw -s
lapw1 -e lcore -orb -so" didn't
complete. </span></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8706"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291">The error is
copied below.</span></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8705"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291"><br clear="none">
</span></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8755"><span
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8291"> LAPW1 END<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8739"
clear="none">
3730.384u 22.548s 1:02:35.44 99.9%
0+0k 112072+4310136io 8pf+0w<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8740"
clear="none">
LAPW1 END<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8741"
clear="none">
3711.461u 21.067s 1:02:13.63 99.9%
0+0k 114088+4310888io 12pf+0w<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8742"
clear="none">
forrtl: severe (64): input conversion
error, unit 5, file SCFsp-U-SO.inso<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8743"
clear="none">
Image PC
Routine Line
Source <br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8744"
clear="none">
lapwso 0000000000477C6A
Unknown Unknown Unknown<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8745" clear="none">
lapwso 0000000000475867
Unknown Unknown Unknown<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8746" clear="none">
lapwso 000000000041D3C8
init_ 124 init.F<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8747" clear="none">
lapwso 0000000000422A66
MAIN__ 185 lapwso.F<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8748" clear="none">
lapwso 0000000000404706
Unknown Unknown Unknown<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8749" clear="none">
libc.so.6 00002B6606CF8D1D
Unknown Unknown Unknown<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8750" clear="none">
lapwso 00000000004045B9
Unknown Unknown Unknown<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8751" clear="none">
0.053u 0.021s 0:00.89 7.8% 0+0k
3032+16io 4pf+0w<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8752"
clear="none">
<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8753"
clear="none">
> stop error<br
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8754"
clear="none">
</span></div>
<div class="yiv2493537978qtdSeparateBR"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8243"><br
clear="none">
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9492">I
already have completed and saved the SCF
for spin polarized calculation with
hubbard-U and SO. When I follow the
interface it crashed at "view
case.outputjoint". It says <i>cann't
open case.outputjoint</i></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_10097"><i><br
clear="none">
</i></div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_10079">Thank
you for your great help.</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_10096"><br
clear="none">
</div>
<div dir="ltr">Chami<br clear="none">
</div>
</div>
<div class="yiv2493537978yahoo_quoted"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8200"
style="display:block;">
<div
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8199"
style="font-family:times new roman, new
york, times, serif;font-size:16px;">
<div
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8198"
style="font-family:HelveticaNeue,
Helvetica Neue, Helvetica, Arial,
Lucida Grande,
sans-serif;font-size:16px;"><br
clear="none">
<br clear="none">
<div
class="yiv2493537978y_msg_container"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8371">
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8790"><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8370">________________________________________<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8789">From:
Wien <<a rel="nofollow"
shape="rect"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8788"
ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank"
class="removed-link" href=""
moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Karel Vyborny <<a
rel="nofollow" shape="rect"
ymailto="mailto:vybornyk@fzu.cz"
target="_blank"
class="removed-link" href=""
moz-do-not-send="true">vybornyk@fzu.cz</a>><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8793">Sent:
Wednesday, July 5, 2017 7:33 AM<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8792">To:
A Mailing list for WIEN2k users<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8791">Subject:
Re: [Wien] Optical property
calculation when spin orbit added<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_10104"><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8812">Hello
Chami,<br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8813">here's
an example of command sequence I
used recently (using version 14)<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8771">to
calculate case.epsilonup with both
SO and Hubbard U.<br clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr">init_lapw<br
clear="none">
</div>
<div dir="ltr">initso_lapw<br
clear="none">
</div>
<div dir="ltr">runsp_lapw -orb -so<br
clear="none">
</div>
<div dir="ltr"># edit case.in2c
(replace TOT by FERMI)<br
clear="none">
</div>
<div dir="ltr">runsp_lapw -s lapw1
-e lcore -orb -so<br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_10103">x
optic -c -orb -so -up<br
clear="none">
</div>
<div dir="ltr">x joint -orb -so -up<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8772">x
kram -up<br clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9926">Hope
it helps. Ask me (preferably on my
private email) if you also want to<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9491">check
the input files.<br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9490"><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8979">Karel<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9489"><br
clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8978">---
x ---<br clear="none">
</div>
<div dir="ltr">dr. Karel Vyborny<br
clear="none">
</div>
<div dir="ltr">Fyzikalni ustav AV
CR, v.v.i.<br clear="none">
</div>
<div dir="ltr">Cukrovarnicka 10<br
clear="none">
</div>
<div dir="ltr">Praha 6, CZ-16253<br
clear="none">
</div>
<div dir="ltr">tel: +420220318459<br
clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr">On Tue, 4 Jul 2017,
shaymlal dayananda wrote:<br
clear="none">
</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8977">>
Dear Prof. Blaha and developers.<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9488">><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9487">>
I am using Wien2k 14.1 version. I
need to calculate the optical
absorption<br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_9486">>
spectrum of a SPIN POLARIZED (sp)
system with spin orbital (SO)
coupling<br clear="none">
</div>
<div dir="ltr">> and hubbard-U.
I finished a SCF calculation with
sp,SO, and hubbard U.<br
clear="none">
</div>
<div dir="ltr">> Now I want to
calculate the absorption spectrum.
I followed the userguide<br
clear="none">
</div>
<div dir="ltr">> and continued
with the given steps (pg 173). But
it gave me errors. When I<br
clear="none">
</div>
<div dir="ltr">> go trough the
forum, I noticed some steps are
changed. But I couldn't catch<br
clear="none">
</div>
<div dir="ltr">> the correct way.
I tried several suggestions, but
all failed.<br clear="none">
</div>
<div dir="ltr">><br clear="none">
</div>
<div dir="ltr">> Could you please
let me know the correct way to
follow for absorption<br
clear="none">
</div>
<div dir="ltr">> spectrum for a
system with SP, SO and Hubbard-U
added. ?<br clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8973">><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8972">>
Thank you in advance.<br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8971">><br
clear="none">
</div>
<div dir="ltr"
id="yiv2493537978yui_3_16_0_ym19_1_1499354331453_8974">>
Chami<br clear="none">
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
_______________________________________________<br
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<div class="yqt0507489565" id="yqtfd57655"><br
clear="none">
</div>
<br>
<br>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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