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<p style="margin-bottom:0in"><font size="4">I am facing a problem in initializing
stage. In the step of selecting energy to separate core &amp;
valence, even a selecting the maximum allowed energy -10.0 ry , shows
WARNING. <br></font></p>
<p style="margin-bottom:0in">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></p>
 <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>










<p style="margin-bottom:0in">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></p><p 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></p><p style="margin-bottom:0in"></p><p style="margin-bottom:0in">++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
</p><p 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</p><p style="margin-bottom:0in">------------------------------------------------------------------------------------------------</p><p 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>------------------------------------------------------------------------------------------------</p>
<p 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
</p><p style="margin-bottom:0in">---------------------------------------------------------------------------------------------</p>
<p 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></p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in"><font size="4">Also it recommend to decrease the
energy further [which is not possible] or increase RMT.  
</font></p>
<p 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></p>
<p style="margin-bottom:0in">
</p>
<p style="margin-bottom:0in">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br></p>
    <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>






<p style="margin-bottom:0in">+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
</p>
<p style="margin-bottom:0in"><font size="4">So can you suggest me any way out of
this problem. 
</font></p>

<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>