<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><!--?xml version="1.0" encoding="UTF-8" standalone="no"?--> <div style="-en-clipboard: true;" data-mce-style="-en-clipboard: true;"><span style="-en-paragraph: true;" data-mce-style="-en-paragraph: true;">Did you already try to run an L(S)DA+U calculation without restarting from a previous L(S)DA one ?</span></div><div style="margin-top: 1em; margin-bottom: 1em;" data-mce-style="margin-top: 1em; margin-bottom: 1em;"><span style="-en-paragraph: true;" data-mce-style="-en-paragraph: true;">Also, I am not sure the -dm option is necessary in this case.</span></div><div><span style="-en-paragraph: true;" data-mce-style="-en-paragraph: true;">W.</span></div><br></div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>De: </b>"shaymlal dayananda" <kcsdayananda@yahoo.com><br><b>À: </b>"A. Mailing List for WIEN2k Users" <wien@zeus.theochem.tuwien.ac.at><br><b>Envoyé: </b>Mardi 7 Août 2018 14:49:33<br><b>Objet: </b>[Wien] Error in Hub-U calculation<br></div><br><div data-marker="__QUOTED_TEXT__"><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_1533667720989_2866"><span></span></div><div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1533667720989_2867"><br><br></div> <div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1533667720989_2871" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1533667720989_2870"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1533667720989_2869"> <div dir="ltr" id="yui_3_16_0_ym19_1_1533667720989_2868"><font id="yui_3_16_0_ym19_1_1533667720989_2872" size="2" face="Arial"> On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda <kcsdayananda@yahoo.com> wrote:<br></font></div> <br><br> <div class="y_msg_container" id="yui_3_16_0_ym19_1_1533667720989_2876"><div id="yiv6799935414"><div id="yui_3_16_0_ym19_1_1533667720989_2875"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;" id="yui_3_16_0_ym19_1_1533667720989_2874"><div id="yiv6799935414"><div id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13528"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13527"><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8028"><span id="yui_3_16_0_ym19_1_1533667720989_2873">Dear Developers and users</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8030"><span><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8031"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8105">I am in a trouble that I could not recover my problem yet.</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8106"><span><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8108"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><i>I tried </i>all of your suggestions. I am summarizing them below.</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8167"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8219"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">1. I finished runsp_lapw -NI -p -ec 0.0001 correctly and saved the files. <br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8300"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">2. I added case.indmc and case.inorb files ( I have copied them one of previous emails)</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8431"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">3. submitted the job runsp_lapw -NI -p -dm -orb -ec 0.0001 <br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8605"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">4. This job stopped with the same previous errors. Anyway I am coping them again along with case.vorbdef<br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8624"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13827"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">STDOUT<br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8701"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107">cp: cannot create regular file '/localscratch//.tmp_lapw1para.30532': Permission denied<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8687" clear="none">cp: cannot stat '/localscratch//.tmp_lapw1para.30532': No such file or directory<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8688" clear="none">/localscratch//.tmp_testpara_new.30532_2: Permission denied.<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8689" clear="none">grep: /localscratch//.tmp_lapw1para.30532: No such file or directory<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8690" clear="none">cut: /localscratch//.tmp_testpara_new.30532_2: No such file or directory<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8691" clear="none">forrtl: severe (24): end-of-file during read, unit 7, file /scratch/WIEN2k17/TEST/T-hubU/T-hubU.vorbup<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8692" clear="none">Image PC Routine Line Source <br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8693" clear="none">lapw1c 0000000000461858 Unknown Unknown Unknown<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8694" clear="none">lapw1c 0000000000497DDA Unknown Unknown Unknown<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8695" clear="none">lapw1c 000000000042C543 inilpw_ 276 inilpw.f<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8696" clear="none">lapw1c 000000000042F302 MAIN__ 42 lapw1_tmp_.F<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8697" clear="none">lapw1c 0000000000403FEE Unknown Unknown Unknown<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8698" clear="none">libc.so.6 00002AD5081B12E0 Unknown Unknown Unknown<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8699" clear="none">lapw1c 0000000000403EEA Unknown Unknown Unknown<br id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8700" clear="none"><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8137"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"><br clear="none"></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8220"><span id="yiv6799935414yui_3_16_0_ym19_1_1530371409223_8107"></span></div> <div class="yiv6799935414qtdSeparateBR" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13710"><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13736">5. next I tried: energyup/dn copied to energyup_1/dn_1, all dmat* removed and then tried <span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">runsp_lapw -NI -p -dm -orb -ec 0.0001 </span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13896"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"> But it gave me the same error. I has changed the energyup_1/dn_1 (empty now)</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13916"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13938"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">6. I tried running x lapw1 with deleting dmat* as William as sugested, but this also leads for the same error as I have given in 5. above.<br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14062"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14095"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14121">I am very much appreciate if anyone give the correct way to do hubbard U included </span><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14123">PARALLEL </span><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">calculation with Wien2k 17.1.<br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14135"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14209"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">I have asked our supercomputers to install the latest version. But due to internal issue this will be late more than two months more. I cannot wait that long.</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14226"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14243"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">Thank you</span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_14244"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><div dir="ltr"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846">Daya<br></span></div><div dir="ltr" id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13897"><span id="yiv6799935414yui_3_16_0_ym19_1_1533665482789_13846"><br></span></div><br clear="none"></div></div></div></div><div> <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 class="yiv6799935414qtdSeparateBR"><br><br></div><div class="yiv6799935414yqt4660607874" id="yiv6799935414yqt88319"><div dir="ltr"><font size="2" face="Arial"> On Tuesday, June 26, 2018 2:52 PM, William Lafargue-dit-Hauret <william.lafargue-dit-hauret@univ-rennes1.fr> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv6799935414y_msg_container"><div id="yiv6799935414"><div>
<div>Did you try to add "-s lapw1" in your command line dedicated to
the DFT+U calculation ? Remove any *dmat* files before.</div>
<div>W.<br clear="none">
</div>
<br clear="none">
<div class="yiv6799935414moz-cite-prefix">Le 26/06/2018 à 22:46, shaymlal
dayananda a écrit :<br clear="none">
</div>
<blockquote>
<div class="yiv6799935414yqt9302773907" id="yiv6799935414yqt91526"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div id="yiv6799935414yui_3_16_0_1_1529975701570_84990">Dear William</div>
<div id="yiv6799935414yui_3_16_0_1_1529975701570_85039"><br clear="none">
</div>
<div dir="ltr" id="yiv6799935414yui_3_16_0_1_1529975701570_85047">It is a
error (messed up with another case.dayfile ) in the mail when
I copy the day file to the mail, other than that , the problem
and the errors are the same.</div>
<div dir="ltr" id="yiv6799935414yui_3_16_0_1_1529975701570_85102"><br clear="none">
</div>
<div dir="ltr">Thank you</div>
<div dir="ltr" id="yiv6799935414yui_3_16_0_1_1529975701570_85103">Daya<br clear="none">
</div>
</div></div>
<br clear="none">
<fieldset class="yiv6799935414mimeAttachmentHeader"></fieldset>
<br clear="none">
<pre>_______________________________________________
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</pre>
</blockquote>
<br clear="none">
<pre class="yiv6799935414moz-signature">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: <a rel="nofollow" shape="rect" class="yiv6799935414moz-txt-link-abbreviated" target="_blank" href="mailto:william.lafargue-dit-hauret@univ-rennes1.fr">william.lafargue-dit-hauret@univ-rennes1.fr</a><br data-mce-bogus="1"></pre>
</div></div><div class="yiv6799935414yqt9302773907" id="yiv6799935414yqt94709">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br clear="none"><br clear="none"></div></div> </div> </div> </div></div></div></div><br><br></div> </div> </div> </div></div><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></div></div></body></html>