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<p>Dear Mr. Tran, dear Wien2k users,</p>
<p><br>
</p>
<p>thanks for the hint. I tested it and it worked fine for the case that you neglect spin-orbit coupling. However, in this particular material system spin-orbit coupling plays an important role and should be switched on in your calculation. If you do so and
run e.g.<br>
</p>
<p><br>
</p>
<p> "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI"</p>
<p><br>
</p>
<p>the scf cycle runs up to LAPWSO. Afterwards, I get in the console: <br>
</p>
<p><br>
</p>
<p><b></p>
<div><span style="font-family:Arial,Helvetica,sans-serif"> FERMI - Error</span><br>
<span style="font-family:Arial,Helvetica,sans-serif"> cp: cannot stat '.in.tmp': No such file or directory</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif"> > stop error</span></div>
<div><br>
</div>
<div><span><span style="font-family:Arial,Helvetica,sans-serif">The file "</span><span style="font-family:Arial,Helvetica,sans-serif">uplapw2.error"- the only error file with non-zero file size- contains the following output:</span></span><span style="font-family:Arial,Helvetica,sans-serif">
</span><br>
</div>
<div><br>
</div>
<div>
<div><span style="font-family:Arial,Helvetica,sans-serif"> 'FERMI' - # of eigenvalues eq 0, check case.scf1</span><br>
<span style="font-family:Arial,Helvetica,sans-serif"> ** testerror: Error in Parallel LAPW2</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif"><br>
</span></div>
There is no further error output. <br>
</div>
<br>
</b>
<p></p>
<p><b>Best regards,</b></p>
<p><b><br>
</b></p>
<p><b>Michael Duerrschnabel<br>
</b></p>
<p><b><br>
</b></p>
<p><b>Additional info:</b></p>
<p><b><br>
</b></p>
<p><b>case.inso (created by initso)</b></p>
<p><b><br>
</b></p>
<p><b></p>
<div>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
3 number of atoms with RLO<br>
1 -1.58 0.0010 CONT atom-number, E-param for RLO<br>
2 -4.56 0.0001 STOP atom-number, E-param for RLO<br>
3 -4.56 0.0001 STOP atom-number, E-param for RLO<br>
0 0 number of atoms without SO, atomnumbers</div>
<br>
</b>
<p></p>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Von:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> im Auftrag von tran@theochem.tuwien.ac.at <tran@theochem.tuwien.ac.at><br>
<b>Gesendet:</b> Freitag, 22. September 2017 21:34:13<br>
<b>An:</b> A Mailing list for WIEN2k users<br>
<b>Betreff:</b> Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Hi,<br>
the number of lines for the 1st atom is 7 since you added an HDLO:<br>
"0.30 6 0" --> "0.30 7 0"<br>
<br>
FT<br>
<br>
On Friday 2017-09-22 18:20, MD wrote:<br>
<br>
>Date: Fri, 22 Sep 2017 18:20:37<br>
>From: MD <duerrschnabel@geo.tu-darmstadt.de><br>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
>To: wien@zeus.theochem.tuwien.ac.at<br>
>Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5<br>
><br>
> Dear Wien2k users,<br>
><br>
> I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states <br>
> using Wien2k v 17.1. LDA as exchange-correlation potential was selected. <br>
> The system is spin-polarized and you need spin-orbit and the Hubbard U <br>
> corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the <br>
> Fermi level. The RMT's of Sm are quite large in this system and, thus, <br>
> it might be of advance to use HDLO's for the Sm f states (my case.in1 <br>
> see below). However, LAPW1 stops immediately whether spin-orbit or +U <br>
> was selected or not throwing the following error (the scf cycle was <br>
> started via wien2web):<br>
><br>
> 'INILPW' - Invalid k-point file on unit 0 <br>
> <br>
><br>
> 'LAPW1' - INILPW aborted unsuccessfully.<br>
><br>
> Did I make a mistake or is it a bug? The case.in1 file should be <br>
> correct, according to slide 16 of <br>
> <a href="http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf">
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf</a>.
<br>
> Please let me know if you need more information than added below.<br>
><br>
> Best regards,<br>
><br>
> Michael Duerrschnabel<br>
><br>
><br>
><br>
> Additional info:<br>
><br>
><br>
> case.in1 file:<br>
><br>
> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
> 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN <br>
> WF,V-NMT,lib,gridshape,hm/lm)<br>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br>
> APW/LAPW)<br>
> 0 0.30 0.0000 CONT 1<br>
> 0 -3.20 0.0001 STOP 1<br>
> 1 0.30 0.0000 CONT 1<br>
> 1 -1.58 0.0010 CONT 1<br>
> 3 0.30 0.0010 CONT 1 // APW+lo for Sm f states<br>
> 3 0.30 0.0010 CONT 2 // This should account for the HDLO of the <br>
> Sm f states<br>
> 2 0.30 0.0010 CONT 1<br>
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br>
> APW/LAPW)<br>
> 1 0.30 0.0000 CONT 1<br>
> 1 -4.56 0.0001 STOP 1<br>
> 2 0.30 0.0010 CONT 1<br>
> 0 0.30 0.0000 CONT 1<br>
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global <br>
> APW/LAPW)<br>
> 1 0.30 0.0000 CONT 1<br>
> 1 -4.56 0.0001 STOP 1<br>
> 2 0.30 0.0010 CONT 1<br>
> 0 0.30 0.0000 CONT 1<br>
> K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / <br>
> nband<br>
><br>
> -----------------------------------------------------------------------<br>
><br>
> case.struct:<br>
><br>
> SmCo5 <br>
><br>
> H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm <br>
><br>
> MODE OF CALC=RELA unit=ang <br>
><br>
> 9.459973 9.459973 7.502405 90.000000 90.000000120.000000 <br>
><br>
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 4<br>
> Sm NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 62.000 <br>
><br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00000000<br>
> MULT= 2 ISPLIT= 4<br>
> -2: X=0.66666667 Y=0.33333333 Z=0.00000000<br>
> Co NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 27.000 <br>
><br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000<br>
> MULT= 3 ISPLIT= 8<br>
> -3: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
> -3: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
> Co NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 27.000 <br>
><br>
> LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000<br>
> -0.5000000 0.8660254 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> 24 NUMBER OF SYMMETRY OPERATIONS<br>
> -1 0 0 0.00000000<br>
> -1 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 1<br>
> -1 0 0 0.00000000<br>
> -1 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 2<br>
> -1 1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 3<br>
> -1 1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 4<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 5<br>
> -1 0 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 6<br>
> -1 1 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 7<br>
> -1 1 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 8<br>
> 0-1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 9<br>
> 0-1 0 0.00000000<br>
> -1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 10<br>
> 0 1 0 0.00000000<br>
> -1 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 11<br>
> 0 1 0 0.00000000<br>
> -1 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 12<br>
> 0-1 0 0.00000000<br>
> 1-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 13<br>
> 0-1 0 0.00000000<br>
> 1-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 14<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 15<br>
> 0 1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 16<br>
> 1-1 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 17<br>
> 1-1 0 0.00000000<br>
> 0-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 18<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 19<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 20<br>
> 1-1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 21<br>
> 1-1 0 0.00000000<br>
> 1 0 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 22<br>
> 1 0 0 0.00000000<br>
> 1-1 0 0.00000000<br>
> 0 0-1 0.00000000<br>
> 23<br>
> 1 0 0 0.00000000<br>
> 1-1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 24<br>
><br>
><br>
><br>
> -- <br>
> Dr. Michael Dürrschnabel<br>
> Technische Universität Darmstadt<br>
> Department of Material- and Geosciences<br>
> Raum/room: 52<br>
> Alarich-Weiß-Straße 2<br>
> D-64287 Darmstadt<br>
><br>
> Tel. +49(0)6151 16-22309<br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <br>
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></div>
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