<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_1529604502008_7118"><span>Dear Prof. Blaha and Gavin</span></div><div id="yui_3_16_0_ym19_1_1529604502008_7192"><span><br></span></div><div id="yui_3_16_0_ym19_1_1529604502008_7193"><span id="yui_3_16_0_ym19_1_1529604502008_7246">Thank you for your valuable comments. I followed them but I am not successful yet.</span></div><div id="yui_3_16_0_ym19_1_1529604502008_9888"><span id="yui_3_16_0_ym19_1_1529604502008_7246">>>>>>I am copying case.inorb and case.indmc here. In my system there are two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells. Please let me know if there are issues in it.</span></div><div id="yui_3_16_0_ym19_1_1529604502008_7668"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div id="yui_3_16_0_ym19_1_1529604502008_7667"><span id="yui_3_16_0_ym19_1_1529604502008_7246">CASE.indmc</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7666"><span id="yui_3_16_0_ym19_1_1529604502008_7246">-12. Emin cutoff energy<br id="yui_3_16_0_ym19_1_1529604502008_7586"> 2 number of atoms for which density matrix is calculated<br id="yui_3_16_0_ym19_1_1529604502008_7587"> 1 1 3 index of 1st atom, number of L's, L1<br id="yui_3_16_0_ym19_1_1529604502008_7588"> 2 1 3 dtto for 2nd atom, repeat NATOM times<br id="yui_3_16_0_ym19_1_1529604502008_7589"> 0 0 r-index, (l,s)index <br id="yui_3_16_0_ym19_1_1529604502008_7590"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7669"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7665"><span id="yui_3_16_0_ym19_1_1529604502008_7246">CASE.inorb</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7643"><span id="yui_3_16_0_ym19_1_1529604502008_7246"> 1 2 0 nmod, natorb, ipr<br id="yui_3_16_0_ym19_1_1529604502008_7658">PRATT 1.0 BROYD/PRATT, mixing<br id="yui_3_16_0_ym19_1_1529604502008_7659"> 1 1 3 iatom nlorb, lorb<br id="yui_3_16_0_ym19_1_1529604502008_7660"> 2 1 3 iatom nlorb, lorb<br id="yui_3_16_0_ym19_1_1529604502008_7661"> 1 nsic 0..AMF, 1..SIC, 2..HFM<br id="yui_3_16_0_ym19_1_1529604502008_7662"> 0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br id="yui_3_16_0_ym19_1_1529604502008_7663"> 0.3307 0.00 U J<br id="yui_3_16_0_ym19_1_1529604502008_7664"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7702"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7701"><span id="yui_3_16_0_ym19_1_1529604502008_7246">>>>>>>I have attached the job script here with. It has slurm**** error file. But it doesn't have any clue. (Please see below)<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7847"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_7848"><span id="yui_3_16_0_ym19_1_1529604502008_7246"> Unloading module: Wien2k - Version 17.1 - (Release: 4. July 2017).<br id="yui_3_16_0_ym19_1_1529604502008_7840"> Loading module: Wien2k - Version 17.1 - (Release: 4. July 2017).<br id="yui_3_16_0_ym19_1_1529604502008_7842">Thu Jun 21 13:05:40 EDT 2018<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_9889"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10238"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10136"><span id="yui_3_16_0_ym19_1_1529604502008_7246">>>>>>I tested what Prf.Blaha has said about dmat files. But no change happened after coping *dmat* and rerun.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10377"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10137"><span id="yui_3_16_0_ym19_1_1529604502008_7246">>>>>my case.dayfile shows below</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10447"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10281"><span id="yui_3_16_0_ym19_1_1529604502008_7246">Calculating T6 in /scratch/WIEN2k17/TEST/T6<br id="yui_3_16_0_ym19_1_1529604502008_10314">on gra770 with PID 10447<br id="yui_3_16_0_ym19_1_1529604502008_10315">using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin<br id="yui_3_16_0_ym19_1_1529604502008_10318"> start (Thu Jun 21 13:05:40 EDT 2018) with lapw0 (140/99 to go)<br id="yui_3_16_0_ym19_1_1529604502008_10320"> cycle 1 (Thu Jun 21 13:05:40 EDT 2018) (140/99 to go)<br id="yui_3_16_0_ym19_1_1529604502008_10322">> lapw0 -p (13:05:40) starting parallel lapw0 at Thu Jun 21 13:05:41 EDT 2018<br id="yui_3_16_0_ym19_1_1529604502008_10323">-------- .machine0 : processors<br id="yui_3_16_0_ym19_1_1529604502008_10324">running lapw0 in single mode<br id="yui_3_16_0_ym19_1_1529604502008_10325">8.385u 0.319s 0:09.96 87.2% 0+0k 161720+12104io 648pf+0w<br id="yui_3_16_0_ym19_1_1529604502008_10326">> orb -up -p (13:05:51) 0.001u 0.019s 0:00.12 8.3% 0+0k 7248+32io 23pf+0w<br id="yui_3_16_0_ym19_1_1529604502008_10327">error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed<br id="yui_3_16_0_ym19_1_1529604502008_10328"><br id="yui_3_16_0_ym19_1_1529604502008_10329">> stop error<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10493"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10494"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10495"><span id="yui_3_16_0_ym19_1_1529604502008_7246">>>>>STDOUT is as below. the case.energyup_1 is empty .<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10601"><span id="yui_3_16_0_ym19_1_1529604502008_7246">LAPW0 END<br id="yui_3_16_0_ym19_1_1529604502008_10589">forrtl: severe (24): end-of-file during read, unit 14, file /scratch/WIEN2k17/TEST/T6/T6.energyup_1<br id="yui_3_16_0_ym19_1_1529604502008_10590">Image PC Routine Line Source <br id="yui_3_16_0_ym19_1_1529604502008_10591">orb 00000000004166C8 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1529604502008_10592">orb 000000000043AAAA Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1529604502008_10593">orb 000000000040AB4A init_ 279 init.f<br id="yui_3_16_0_ym19_1_1529604502008_10594">orb 0000000000402C65 MAIN__ 103 main.f<br id="yui_3_16_0_ym19_1_1529604502008_10595">orb 00000000004027AE Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1529604502008_10596">libc.so.6 00002AAC761432E0 Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1529604502008_10597">orb 00000000004026AA Unknown Unknown Unknown<br id="yui_3_16_0_ym19_1_1529604502008_10598"><br id="yui_3_16_0_ym19_1_1529604502008_10599">> stop error<br id="yui_3_16_0_ym19_1_1529604502008_10600"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10841"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10883"><span id="yui_3_16_0_ym19_1_1529604502008_7246">Thank you</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10893"><span id="yui_3_16_0_ym19_1_1529604502008_7246"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529604502008_10894"><span id="yui_3_16_0_ym19_1_1529604502008_7246">Daya</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 Wednesday, June 20, 2018 6:17 AM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv2319952343"><div>
<div><font face="Times New Roman">Hi,</font></div>
<div><font face="Times New Roman">You seem to have sent this once:</font></div>
<div><font face="Times New Roman"><a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17580.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17580.html</a></font></div>
<div><font face="Times New Roman">Twice:</font></div>
<div><font face="Times New Roman"><a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html</a></font></div>
<div><font face="Times New Roman">Three times:</font></div>
<div><font face="Times New Roman"><a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17584.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17584.html</a><br clear="none">
</font></div>
The "Error in Vorb" error is usually due to something wrong with
your case.inorb or case.indm(c) file:<br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17583.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17583.html</a><br clear="none">
<a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10408.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10408.html</a><br clear="none">
<br clear="none">
Another possible cause of the "Error in Vorb" error might be a
problem with the dmat files:<br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html</a><br clear="none">
<br clear="none">
Did you check the standard error/output files for any forrtl errors
[
<a rel="nofollow" shape="rect" class="yiv2319952343moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html</a>
]?<br clear="none">
<br clear="none">
Kind Regards,<br clear="none">
<br clear="none">
Gavin<br clear="none">
<br clear="none">
<div class="yiv2319952343yqt4859160143" id="yiv2319952343yqt41270"><div class="yiv2319952343moz-cite-prefix">On 6/19/2018 11:15 PM, 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 id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34194">Dear developers
and users</div>
<div id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34195"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34196" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34197">We
have recently got installed WIEN2k 17.1 and it uses slurm job
submission manager. I am trying to do some test cases.
Unfortunately our computer supporters could not make the job
submission script with interface, so I do it manually.</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34198"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34199" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34200">I
tested the scf calculation with " runsp_lapw -NI -p -ec
0.0001 -cc 0.001 ". It completed without problem.</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34201"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34202" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34203">However
for adding hubbard-U , job crashes. I have created case.indm,
case.indmc and case.inorb file and used the command
"runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job
script. It failed with error "Error in Vorb" in uporb.error. I
couldn't find any message in any relevant file.</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34204"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34205" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34206">But it
runs in single mode with "runsp_lapw -NI -p -dm -orb -ec
0.0001 -cc 0.001". Please help me to get corrected the
parallel mode calculation. I appreciate any advice.</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34207"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34208" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34209">I
copied the dayfile and the uporb.def in my parallel mode
calculation. <br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34210" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34211"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34212" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34213"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34214" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34215"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34216" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34217"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34218" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34219"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34220" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34221">case.dayfile
is ;<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34222" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34223"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34224" clear="none">
Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34225" clear="none">
on gra144 with PID 28448<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34226" clear="none">
using WIEN2k_17.1 (Release 30/6/2017) in
/home/software/Build_WIEN2k_17.1_M01/bin<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34227" clear="none">
start (Tue Jun 19 19:42:02 EDT 2018) with lapw0
(140/99 to go)<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34228" clear="none">
cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to
go)<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34229" clear="none">
> lapw0 -p (19:42:02) starting parallel lapw0 at Tue
Jun 19 19:42:02 EDT 2018<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34230" clear="none">
-------- .machine0 : processors<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34231" clear="none">
running lapw0 in single mode<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34232" clear="none">
8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34233" clear="none">
> orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0%
0+0k 7248+32io 23pf+0w<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34234" clear="none">
error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb
uporb.def failed<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34235" clear="none">
<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34236" clear="none">
> stop error</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34237"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34238" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34239"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34240" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34241">UPORB.DEF:</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34242"><br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34243" clear="none">
</div>
<div dir="ltr" id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34244"> 5,'UB-8.5-5000.inorb',
'old', 'formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34245" clear="none">
6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34246" clear="none">
9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34247" clear="none">
10,'UB-8.5-5000.dmatup', 'unknown','formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34248" clear="none">
20,'UB-8.5-5000.struct', 'old', 'formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34249" clear="none">
31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34250" clear="none">
32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34251" clear="none">
12,'UB-8.5-5000.vorbup', 'unknown','formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34252" clear="none">
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50,'UB-8.5-5000.eeceup', 'unknown','formatted',0<br id="yiv2319952343yui_3_16_0_ym19_1_1529451087170_34257" clear="none">
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<pre>_______________________________________________
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