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<div class="moz-cite-prefix">The lattice constants in Table 2 of
Solid State Sciences 14 1211 (2012) [<span><a id="ddDoi"
onclick="var doiWin;
doiWin=window.open('http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003','doilink','scrollbars=yes,resizable=yes,directories=yes,toolbar=yes,menubar=yes,status=yes');
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href="http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003"
target="doilink">http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003</a></span>]
are:<br>
<br>
a = 11.31, b = 3.84, c = 11.22 in Angstrom<br>
<br>
but your struct file in StructGen shows:<br>
<br>
a = 11.22, b = 11.31, c = 3.84 in Angstrom<br>
<br>
On 10/14/2013 3:14 AM, Lawal Mohammed wrote:<br>
</div>
<blockquote
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<div
id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_10"><span
id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">Thank you Sir,</span></div>
<div
class="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_8194"
id="yiv6681659226yui_3_13_0_rc_1_1_1381737272338_3806"
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id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">I have attached my
struct file for you. For RMT I used 2.5 for Sb
and 2.0 for S, but when I set automatically RMT
and cont.. editing the RMT of the two different
atoms become same, i.e. 1.43. Also as you have
said I lower </span><span
id="yiv6681659226yui_3_13_0_rc_1_7_1381737272338_16">the
core-separation energy to -8.0 Ry and -10.0 Ry,
and I got the same leakage (0.074 for Sb and
0.021 for S).<br clear="none">
</span></div>
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<div dir="ltr"> <font face="Arial"
size="2"> On Monday, October 14, 2013
3:19 PM, Peter Blaha
<a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a>
wrote:<br clear="none">
</font> </div>
<div class="yiv6681659226y_msg_container">First
guess: Is your struct file correct ???<br
clear="none">
<br clear="none">
Sb is a fairly big atom and usually has
large distances to its neighbors.<br
clear="none">
What is your RMT of Sb.<br clear="none">
<br clear="none">
If you are forced to use a small RMT for
"real" reasons, lower the <br
clear="none">
core-separation energy to -8.0 Ry.
Still core leakage (must be <br
clear="none">
terrible small spheres ???)<br
clear="none">
<br clear="none">
When using .lcore, your error
information is completely unspecific. <br
clear="none">
Nobody can help, but I doubt very much
that it has to do with <br clear="none">
core-leakage, but the problem might be
too large basis set due to <br
clear="none">
unphysically small spheres,.....<br
clear="none">
<div class="yiv6681659226yqt9142307546"
id="yiv6681659226yqtfd38889"><br
clear="none">
On 10/14/2013 06:57 AM, Lawal Mohammed
wrote:<br clear="none">
> Dear users and developers,<br
clear="none">
><br clear="none">
> I am a new user trying to
initialize calculation for a (20
atoms) in<br clear="none">
> unit cell (a sulfide material)
with a Pnma (No.62) spacegroup. My<br
clear="none">
> problem is I got this warning.<br
clear="none">
> WARNING: 0.254 Sb CORE electrons
leak out of MT-sphere !!!!<br
clear="none">
> I checked the WIEN2k.outputst for
which atom/states the core-leakage<br
clear="none">
> occurs and rerun lstart with
lower core-seperation energy. But
still the<br clear="none">
> warning appears, then I try to
increase RMT, again the problem
persist.<br clear="none">
> And when I neglect the
core-leakage error thinking that the
.lcore will<br clear="none">
> created and directs the scf-cycle
to peform a superposition of core<br
clear="none">
> densities, as mentioned in UG.
The SCF hangs-up (still hangs-up).<br
clear="none">
> Furthermore, I got this (Error in
LAPW2) in the the case.output file.<br
clear="none">
> HELP PLEASE!<br clear="none">
> Thanks in advance for your
response.<br clear="none">
> MOHAMMED Lawal<br clear="none">
> Universiti Technologi Malaysia</div>
<br clear="none">
><br clear="none">
><br clear="none">
><br clear="none">
><br clear="none">
>
_______________________________________________<br
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><br clear="none">
<br clear="none">
-- <br clear="none">
<br clear="none">
P.Blaha<br clear="none">
--------------------------------------------------------------------------<br
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Peter BLAHA, Inst.f. Materials
Chemistry, TU Vienna, A-1060 Vienna<br
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Phone: +43-1-58801-165300
FAX: +43-1-58801-165982<br clear="none">
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