<p dir="ltr">Did you really mean to run with a U of 32eV? Or did you intend to use 2.4eV, I.e. 0.176 in case.inorb?</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Jun 15, 2015 22:28, "Xu Wenhu" <<a href="mailto:xuwh02@gmail.com">xuwh02@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wien users,<br>
<br>
I attempted to run LDA+U calculation with a simplified structure of<br>
Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm<br>
step when both -so and -orb are turned on. In fact, there appeared to<br>
be no error if I run with only the -orb option (no spin-orbit<br>
coupling).<br>
<br>
I am aware of some similar issues in<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html</a><br>
But my case did not involve with -eece mentioned in the above links.<br>
<br>
Thank you very much in advance! More detailed information about my<br>
case is as follows. First I executed<br>
<br>
runsp_lapw -so -ec 0.0001 -cc 0.0001 -p<br>
<br>
and the self-consistency loop converged successfully. Then I executed<br>
<br>
runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p<br>
<br>
but it stopped at lapwdm. The 'uplapw.error' has only one line:<br>
<br>
Error in LAPW2DM<br>
<br>
I checked that nothing shown in other *.error files.<br>
The :log file shows :<br>
---------------------------------------------------------<br>
> (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1<br>
Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p<br>
Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p<br>
Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p<br>
Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p<br>
Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p<br>
Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p<br>
Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so<br>
Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d<br>
Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so<br>
Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d<br>
Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so<br>
---------------------------------------------------------<br>
<br>
The output during the execution is<br>
---------------------------------------------------------<br>
LAPW0 END<br>
ORB END<br>
ORB END<br>
LAPW1 END<br>
.....<br>
LAPWSO END<br>
....<br>
LAPW2 - FERMI; weighs written<br>
LAPW2 END<br>
....<br>
SUMPARA END<br>
LAPW2 - FERMI; weighs written<br>
LAPW2 END<br>
....<br>
SUMPARA END<br>
<br>
> stop error<br>
---------------------------------------------------------<br>
<br>
Best regards,<br>
Wenhu Xu<br>
<br>
The case.indm(c) and case.inorb files are<br>
===== case.indmc =================<br>
-12. Emin cutoff energy<br>
2 number of atoms for which density matrix is calculated<br>
1 1 2 index of 1st atom, number of L's, L1<br>
2 1 2 dtto for 2nd atom, repeat NATOM times<br>
0 0 r-index, (l,s)index<br>
================================<br>
<br>
===== case.inorb =================<br>
1 2 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 2 iatom nlorb, lorb<br>
2 1 2 iatom nlorb, lorb<br>
1 nsic 0..AFM, 1..SIC, 2..HFM<br>
2.40 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
2.40 0.00 U J<br>
================================<br>
<br>
<br>
===== structure file =================<br>
singlelayer_AFMx<br>
P LATTICE,NONEQUIV.ATOMS 6 83 P4/m<br>
MODE OF CALC=RELA unit=bohr<br>
10.395383 10.395383 48.803840 90.000000 90.000000 90.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
MULT= 1 ISPLIT=-2<br>
Ir1 NPT= 781 R0=.000005000 RMT= 2.05 Z: 77.00000<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=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT=-2<br>
Ir2 NPT= 781 R0=.000005000 RMT= 2.05 Z: 77.00000<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=0.00000000 Y=0.50000000 Z=0.42560000<br>
MULT= 4 ISPLIT= 8<br>
-3: X=0.00000000 Y=0.50000000 Z=0.57440000<br>
-3: X=0.50000000 Y=0.00000000 Z=0.42560000<br>
-3: X=0.50000000 Y=0.00000000 Z=0.57440000<br>
Sr NPT= 781 R0=.000010000 RMT= 2.32 Z: 38.00000<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 -4: X=0.50000000 Y=0.50000000 Z=0.42020000<br>
MULT= 2 ISPLIT=-2<br>
-4: X=0.50000000 Y=0.50000000 Z=0.57980000<br>
O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000<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 -5: X=0.00000000 Y=0.00000000 Z=0.42020000<br>
MULT= 2 ISPLIT=-2<br>
-5: X=0.00000000 Y=0.00000000 Z=0.57980000<br>
O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000<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 -6: X=0.30040000 Y=0.80040000 Z=0.50000000<br>
MULT= 4 ISPLIT= 8<br>
-6: X=0.69960000 Y=0.19960000 Z=0.50000000<br>
-6: X=0.19960000 Y=0.30040000 Z=0.50000000<br>
-6: X=0.80040000 Y=0.69960000 Z=0.50000000<br>
O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000<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>
8 NUMBER OF SYMMETRY OPERATIONS<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
1<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
2<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
3<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
4<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
5<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
6<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
7<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
8<br>
===============================<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>