<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:14pt"><div><span>Dear Dr. Jorissen</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'bookman old style', 'new york', times, serif; font-style: normal; background-color: transparent;"><span>I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for corehole in the unit-cell.</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'bookman old style', 'new york', times, serif; font-style: normal; background-color: transparent;"><span>Can you cheak my input files and help what is wrong?</span></div><div style="color: rgb(0, 0, 0); font-size: 19px; font-family: 'bookman old style', 'new york', times, serif; font-style: normal; background-color: transparent;"><span>Thank you for your help</span></div><div><br></div> <div style="font-family: 'bookman old style', 'new york', times,
serif; font-size: 14pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Kevin Jorissen <kevinjorissenpdx@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, August 26, 2014 1:20 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] QTL-B error for Zn K-edge ELNES<br> </font> </div> <div class="y_msg_container"><br><div id="yiv3417114305"><div><div dir="ltr">In recent versions of WIEN such a large version of QTL-B almost always indicates an error in the input files. Case.struct is likely fine since the ground-state calculation works fine. There may be a problem with the core hole?
Are you sure that case.struct, case.inc, and case.in2(c) match? <div>
<br clear="none"></div><div>Cheers,</div><div><br clear="none"></div><div><br clear="none"></div><div>Kevin Jorissen</div><div><br clear="none"></div></div><div class="yiv3417114305gmail_extra"><br clear="none"><br clear="none"><div class="yiv3417114305gmail_quote">On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati <span dir="ltr"><<a rel="nofollow" shape="rect" ymailto="mailto:hajar.nejatipoor@yahoo.com" target="_blank" href="mailto:hajar.nejatipoor@yahoo.com">hajar.nejatipoor@yahoo.com</a>></span> wrote:<br clear="none">
<blockquote class="yiv3417114305gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="qtdSeparateBR"><br><br></div><div class="yiv3417114305yqt4668605925" id="yiv3417114305yqt46263"><div><div style="color: rgb(0, 0, 0); font-family: 'bookman old style', 'new york', times, serif; font-size: 14pt; background-color: rgb(255, 255, 255);"><div>
</div><div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">Dear
wien2k users and developers</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">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 style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">for
core-hole, I set in the structure:</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">spacegroup=156
(P3m1)</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">Zn1
1/3 2/3 0 RMT=2.2</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">Zn
2/3 1/3 0.5 RMT=2.2</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">O
1/3 2/3 0.383 RMT=1.3</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">O
2/3 1/3 0.883 RMT=1.3</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">---------------------------------------</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">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 style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">---------------------------------------</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">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 style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">I
listed zno.scf2 and zno.scf1 in below:</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">zno.scf2:</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">================================</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">QTL-B
VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1 L= 0</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">Check
for ghostbands or EIGENVALUES BELOW XX messages</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">Adjust
your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs !!!</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:WARN
: QTL-B value eq. 62.72 in Band of energy -0.42747 ATOM= 1 L=
0</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:WARN
: You should change the E-parameter for this atom and L-value in cas</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">================================</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">zno.scf1</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">================================</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 </font></font>
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:e__0001:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E2_0001:
E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1 113</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E0_0001:
E( 0)= 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM Zn </font></font>
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:e__0002:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E2_0002:
E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E0_0002:
E( 0)= 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM O </font></font>
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:e__0003:
OVERALL ENERGY PARAMETER IS 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">OVERALL
BASIS SET ON ATOM IS LAPW</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E0_0003:
E( 0)= -1.4600 E(BOTTOM)= -3.138 E(TOP)= -200.000 1 -1 285</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E0_0003:
E( 0)= 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">LOCAL
ORBITAL</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">:E1_0003:
E( 1)= 0.9383</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"> <font face="Bitstream Charter, serif"><font style="font-size:10pt;">APW+lo</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">...and
so on</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">================================</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">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>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">Please
help me for this error</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><font face="Bitstream Charter, serif"><font style="font-size:10pt;">Thanks</font></font></div>
<div style="margin-bottom:0in;line-height:100%;"><br clear="none">
</div>
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