<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Have you tried set automatically rmt. reduce it by 3-4%.</span></div><div><span>Jameson Maibam</span></div><div><span>Assam University</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Sudipta Kanungo <kanungo.phy@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> Wien@zeus.theochem.tuwien.ac.at <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, 19 July
2012 11:40 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Wien] Initializing Problem<br> </font> </div> <br><div id="yiv226357901">
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<div style="margin-bottom: 0in;"><font size="4">I am facing a problem in initializing
stage. In the step of selecting energy to separate core &
valence, even a selecting the maximum allowed energy -10.0 ry , shows
WARNING. <br></font></div>
<div style="margin-bottom: 0in;">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></div>
<font>SELECT ENERGY to separate
core and valence states:</font><br><font>recommended: -6.0 Ry
(check how much core charge leaks out of MT-sphere)
</font><br><font>-10.0
</font><br><font>LSTART ENDS
</font><br><font>0.586u 0.047s 0:06.98
8.8% 0+0k 0+0io 0pf+0w
</font><br> <font>WARNING !!!! For good
atomic total energies you
</font><br> <font>WARNING !!!! For good
atomic total energies you
</font><br> <font>WARNING !!!! For good
atomic total energies you
</font><br> <font>WARNING !!!! For good
atomic total energies you
</font><br> <font>WARNING !!!! For good
atomic total energies you
</font><br> <font>check in
ZnVOPO.outputst how much core charge leaks out
</font><br> <font>eventually you need
to select a smaller ECORE or larger spheres
</font>
<div style="margin-bottom: 0in;">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></div><div style="margin-bottom: 0in;"><font size="4">But in the case.outputst file maximum leaked charge is
0.0063 in one element and others are less than 0.000003. <br></font></div><div style="margin-bottom: 0in;">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
</div><div style="margin-bottom: 0in;"> TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:<br> 0.000000000000000E+000<br> TOTAL CORE-CHARGE: 10.000000<br> TOTAL CORE-CHARGE INSIDE SPHERE: 10.000000<br>
TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000</div><div style="margin-bottom: 0in;">------------------------------------------------------------------------------------------------</div><div style="margin-bottom: 0in;">TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:<br>
0.000000000000000E+000<br> TOTAL CORE-CHARGE: 10.000000<br> TOTAL CORE-CHARGE INSIDE SPHERE: 9.999997<br> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000003<br>------------------------------------------------------------------------------------------------</div>
<div style="margin-bottom: 0in;">TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:<br>
0.000000000000000E+000<br>
TOTAL CORE-CHARGE: 4.000000<br>
TOTAL CORE-CHARGE INSIDE SPHERE: 3.993674<br>
TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.006326
</div><div style="margin-bottom: 0in;">---------------------------------------------------------------------------------------------</div>
<div style="margin-bottom: 0in;">TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:<br> 0.000000000000000E+000<br> TOTAL CORE-CHARGE: 2.000000<br> TOTAL CORE-CHARGE INSIDE SPHERE: 1.999998<br>
TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000002<br>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></div>
<div style="margin-bottom: 0in;">
</div>
<div style="margin-bottom: 0in;"><font size="4">Also it recommend to decrease the
energy further [which is not possible] or increase RMT.
</font></div>
<div style="margin-bottom: 0in;"><font size="4">But when I am trying to increase the
RMT, even an increase of 0.01 in RMT {1.38 is increased to
1.39} shows an error in the distance among the atoms.
</font></div>
<div style="margin-bottom: 0in;">
</div>
<div style="margin-bottom: 0in;">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></div>
<font>ATOM 4 O 4
ATOM 3 P 3
</font><br> <font>RMT( 4)=1.38000 AND RMT(
3)=1.39000
</font><br> <font>SUMS TO 2.77000 LT.
NN-DIST= 2.96517
</font><br><font>
</font><br> <font>ERROR !!!!!!!!!!!!!!!
</font><br> <font>RMT( 5)=1.38000 AND RMT(
3)=1.39000
</font><br> <font>SUMS TO 2.77000 GT
NNN-DIST= 2.76940
</font>
<div style="margin-bottom: 0in;">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
</div>
<div style="margin-bottom: 0in;"><font size="4">So can you suggest me any way out of
this problem.
</font></div>
<br><br clear="all"><br>-- <br><div>++++++++++++++++++++++++++++++++++++</div>
<div>Sudipta Kanungo<br>Senior Research Fellow<br>Computational Material Science Division<br>S.N Bose National Centre for Basic Sciences<br>Block-JD, Sector-III ,Salt Lake<br>West Bengal. India</div><br>
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