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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Dear
wien2k users and developers</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">I
want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
calculating the ELNES of bulk without core-hole approximation, I have
no problem. The scf run succesfully as well as ELNES.</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">for
core-hole, I set in the structure:</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">spacegroup=156
(P3m1)</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Zn1
1/3 2/3 0 RMT=2.2</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Zn
2/3 1/3 0.5 RMT=2.2</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">O
1/3 2/3 0.383 RMT=1.3</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">O
2/3 1/3 0.883 RMT=1.3</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">I
labled one of the Zn atoms to 1, for core-hole calc. spacegroup
changes from 186(p63mc) to 156 (p3m1)</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">---------------------------------------</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">When
I want to use corehole approximation (for Zn 1s ELNES) in the bulk of
wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
about the solve of this error listed in mailing list and FAQ could
not solve this error in my case!!! such as reducing the mixing
factor, removing the local orbital in zno.in1c, or using the switch
-in1new.</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">I
listed zno.scf2 and zno.scf1 in below:</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">zno.scf2:</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">================================</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">QTL-B
VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1 L= 0</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Check
for ghostbands or EIGENVALUES BELOW XX messages</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Adjust
your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs !!!</font></font></div>
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</div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:WARN
: QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM= 1 L=
0</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:WARN
: You should change the E-parameter for this atom and L-value in cas</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">================================</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">zno.scf1</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">================================</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 </font></font>
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:e__0001:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E2_0001:
E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1 113</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E0_0001:
E( 0)= 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM Zn </font></font>
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:e__0002:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E2_0002:
E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E0_0002:
E( 0)= 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM O </font></font>
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:e__0003:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E0_0003:
E( 0)= -1.4600 E(BOTTOM)= -3.138 E(TOP)= -200.000 1 -1 285</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E0_0003:
E( 0)= 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">LOCAL
ORBITAL</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">:E1_0003:
E( 1)= 0.9383</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> <font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">APW+lo</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">...and
so on</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">================================</font></font></div>
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<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">by
attention to the WIEN2k-FAQ: QTL-B page, seems that error is
concerned to the Zn 1s orbital (Atom 1 L 0) that I want to calculate
its ELNES!!</font></font></div>
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</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Please
help me for this error</font></font></div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><font style="" class="" face="Bitstream Charter, serif"><font class="" style="font-size: 10pt" size="2">Thanks</font></font></div>
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