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<p><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="yui_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></p>
<p><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>
</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/msg12365.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html</a><br>
</font></p>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
<div class="moz-cite-prefix">On 7/6/2017 9:25 AM, shaymlal dayananda
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1737527609.6893872.1499354727380@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_1499354331453_8197" dir="ltr"><span
id="yui_3_16_0_ym19_1_1499354331453_8291">Dear Dr. Karel</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8292"><span
id="yui_3_16_0_ym19_1_1499354331453_8291"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8378"><span
id="yui_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="yui_3_16_0_ym19_1_1499354331453_8706"><span
id="yui_3_16_0_ym19_1_1499354331453_8291">The error is
copied below.</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8705"><span
id="yui_3_16_0_ym19_1_1499354331453_8291"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8755"><span
id="yui_3_16_0_ym19_1_1499354331453_8291"> LAPW1 END<br
id="yui_3_16_0_ym19_1_1499354331453_8739">
3730.384u 22.548s 1:02:35.44 99.9% 0+0k
112072+4310136io 8pf+0w<br
id="yui_3_16_0_ym19_1_1499354331453_8740">
LAPW1 END<br id="yui_3_16_0_ym19_1_1499354331453_8741">
3711.461u 21.067s 1:02:13.63 99.9% 0+0k
114088+4310888io 12pf+0w<br
id="yui_3_16_0_ym19_1_1499354331453_8742">
forrtl: severe (64): input conversion error, unit 5, file
SCFsp-U-SO.inso<br id="yui_3_16_0_ym19_1_1499354331453_8743">
Image PC Routine
Line Source <br
id="yui_3_16_0_ym19_1_1499354331453_8744">
lapwso 0000000000477C6A Unknown
Unknown Unknown<br
id="yui_3_16_0_ym19_1_1499354331453_8745">
lapwso 0000000000475867 Unknown
Unknown Unknown<br
id="yui_3_16_0_ym19_1_1499354331453_8746">
lapwso 000000000041D3C8
init_ 124 init.F<br
id="yui_3_16_0_ym19_1_1499354331453_8747">
lapwso 0000000000422A66
MAIN__ 185 lapwso.F<br
id="yui_3_16_0_ym19_1_1499354331453_8748">
lapwso 0000000000404706 Unknown
Unknown Unknown<br
id="yui_3_16_0_ym19_1_1499354331453_8749">
libc.so.6 00002B6606CF8D1D Unknown
Unknown Unknown<br
id="yui_3_16_0_ym19_1_1499354331453_8750">
lapwso 00000000004045B9 Unknown
Unknown Unknown<br
id="yui_3_16_0_ym19_1_1499354331453_8751">
0.053u 0.021s 0:00.89 7.8% 0+0k 3032+16io 4pf+0w<br
id="yui_3_16_0_ym19_1_1499354331453_8752">
<br id="yui_3_16_0_ym19_1_1499354331453_8753">
> stop error<br
id="yui_3_16_0_ym19_1_1499354331453_8754">
</span></div>
<div class="qtdSeparateBR"
id="yui_3_16_0_ym19_1_1499354331453_8243"><br>
<div dir="ltr" id="yui_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="yui_3_16_0_ym19_1_1499354331453_10097"><i><br>
</i></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10079">Thank
you for your great help.</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_10096"><br>
</div>
<div dir="ltr">Chami<br>
</div>
</div>
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1499354331453_8200" style="display:
block;">
<div style="font-family: times new roman, new york, times,
serif; font-size: 16px;"
id="yui_3_16_0_ym19_1_1499354331453_8199">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, sans-serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1499354331453_8198"><br>
<br>
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1499354331453_8371">
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8790"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8370">________________________________________<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8789">From:
Wien <<a
ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
id="yui_3_16_0_ym19_1_1499354331453_8788"
moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Karel Vyborny <<a
ymailto="mailto:vybornyk@fzu.cz"
href="mailto:vybornyk@fzu.cz" moz-do-not-send="true">vybornyk@fzu.cz</a>><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8793">Sent:
Wednesday, July 5, 2017 7:33 AM<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8792">To:
A Mailing list for WIEN2k users<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8791">Subject:
Re: [Wien] Optical property calculation when spin
orbit added<br>
</div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1499354331453_10104"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8812">Hello
Chami,<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8813">here's
an example of command sequence I used recently (using
version 14)<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8771">to
calculate case.epsilonup with both SO and Hubbard U.<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">init_lapw<br>
</div>
<div dir="ltr">initso_lapw<br>
</div>
<div dir="ltr">runsp_lapw -orb -so<br>
</div>
<div dir="ltr"># edit case.in2c (replace TOT by FERMI)<br>
</div>
<div dir="ltr">runsp_lapw -s lapw1 -e lcore -orb -so<br>
</div>
<div dir="ltr"
id="yui_3_16_0_ym19_1_1499354331453_10103">x optic -c
-orb -so -up<br>
</div>
<div dir="ltr">x joint -orb -so -up<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8772">x
kram -up<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9926">Hope
it helps. Ask me (preferably on my private email) if
you also want to<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9491">check
the input files.<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9490"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8979">Karel<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9489"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8978">---
x ---<br>
</div>
<div dir="ltr">dr. Karel Vyborny<br>
</div>
<div dir="ltr">Fyzikalni ustav AV CR, v.v.i.<br>
</div>
<div dir="ltr">Cukrovarnicka 10<br>
</div>
<div dir="ltr">Praha 6, CZ-16253<br>
</div>
<div dir="ltr">tel: +420220318459<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">On Tue, 4 Jul 2017, shaymlal dayananda
wrote:<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8977">>
Dear Prof. Blaha and developers.<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9488">><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9487">>
I am using Wien2k 14.1 version. I need to calculate
the optical absorption<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_9486">>
spectrum of a SPIN POLARIZED (sp) system with spin
orbital (SO) coupling<br>
</div>
<div dir="ltr">> and hubbard-U. I finished a SCF
calculation with sp,SO, and hubbard U.<br>
</div>
<div dir="ltr">> Now I want to calculate the
absorption spectrum. I followed the userguide<br>
</div>
<div dir="ltr">> and continued with the given steps
(pg 173). But it gave me errors. When I<br>
</div>
<div dir="ltr">> go trough the forum, I noticed some
steps are changed. But I couldn't catch<br>
</div>
<div dir="ltr">> the correct way. I tried several
suggestions, but all failed.<br>
</div>
<div dir="ltr">><br>
</div>
<div dir="ltr">> Could you please let me know the
correct way to follow for absorption<br>
</div>
<div dir="ltr">> spectrum for a system with SP, SO
and Hubbard-U added. ?<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8973">><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8972">>
Thank you in advance.<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8971">><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499354331453_8974">>
Chami<br>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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