<html><head></head><body><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 <gsabo@crimson.ua.edu> 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="">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="">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="">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="">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 clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" class="removed-link" href="">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" target="_blank" class="removed-link" href="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" target="_blank" class="removed-link" href="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt0507489565" id="yqtfd57655"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>