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<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Dear
wien2k users,<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>I
wish to do calculations for UN compound with LDA+U potential. After studying
the UG and the relevant issues in the mailing list I did a calculations with SO
which converged without problems. Afterwards I tried to apply OP option to the
f- and d-orbitals of Uranium, but unsuccessfully (the result of this
"experiment" was error). Form the mailing list I understood that it
is impossible to apply OP option for both states. However I don't understand if
it is a technical or a physical reason for that. <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR style='margin-bottom:14.15pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>When
I apply OP option only for d-orbitals, the SCF calculations work fine. But when
I change d-orbitals to f-orbitals in both case.inorb and case.indm files the
SCF calculations stop with the following error:<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=3 face="Nimbus Mono L"><span
style='font-size:12.0pt'>start (Thu Sep 8 13:31:01 IDT 2005)
with lapw0 (30/40 to go)<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'> cycle 1
(Thu Sep 8 13:31:01 IDT 2005) (30/40 to go)<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'>> lapw0
(13:31:01) 3.152u 0.039s 0:03.25 97.8% 0+0k 0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'>> orb -up
(13:31:04) 0.005u 0.008s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'>> stop error<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>The
error is in the file uporb.error "Error in Vorb".<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=3 face="Times New Roman"><span
style='font-size:12.0pt;font-family:"Times New Roman"'>Here are case.inorb and
case.indm files in my case:<o:p></o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR style='margin-bottom:14.15pt'><font size=2
face="Nimbus Mono L"><span style='font-size:10.0pt'>UN_1.inorb<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>1
1
0
nmod, natorb, ipr<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>PRATT
1.0
BROYD/PRATT, mixing<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>
1 1 3 iatom
nlorb,
lorb
</span></font><font face=Wingdings><span style='font-family:Wingdings'>ß</span></font>for
2 instead of 3 the calculations work fine<o:p></o:p></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>
1
nsic 0..AFM, 1..SIC, 2..HFM <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>
0.8 0.00 U J (Ry)
Note: we recommend to use U_eff = U-J and J=0<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'> UN_1.indm
<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>-9.
Emin cutoff energy<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'> 1
number of atoms for which density matrix is calculated<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'> 1
1 3 index of 1st atom, number of L's,
L1
</span></font><font face=Wingdings><span
style='font-family:Wingdings'>ß</span></font>for 2 instead of 3 the
calculations work fine<o:p></o:p></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'> 0
0 r-index,
(l,s)index <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>I
removed .dmat files from the SCF and the output files before starting with the
calculations for f-states.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Please
help me to solve this problem.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Thank
you in advance,<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Angelica.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=3 face="Times New Roman"><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR><font size=2 face="Nimbus Mono L"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=preformattedtext dir=LTR style='margin-bottom:14.15pt'><font size=2
face="Nimbus Mono L"><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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