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An RMT of 1.2 bohr is quite small already. Is it for a very light
element? <br>
Could you give more details about the structure? It will be easier
to help you. <br>
Here, the present problem could be related to an error in the
structure file. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/23/2012 02:48 AM, qwef fwefwe wrote:
<blockquote
cite="mid:1335142137.97016.YahooMailNeo@web161601.mail.bf1.yahoo.com"
type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255,
255); font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div>Dear and Respected Wien2k users</div>
<div>During first cycle of optimization the fallowing error
appears <br>
</div>
<div><br>
</div>
<div>Error in LAPW1<br>
'NN' - overlapping spheres<br>
'NN' - RMT( 1)=2.20000 AND RMT(
3)=1.20000 <br>
'NN' - SUMS TO 3.40000 GT NNN-DIST= 3.33304 </div>
<div><br>
</div>
<div><br>
</div>
<div>It is worthy to note that same structure file is running
succescfully for GGA/LDA . I tried to adjust the RMT values
but still the same error appears. I have used RMT values of
2.2, 1.6 and 1.2 for the first ,second and third atom
respectively . Kindly guide me to overcome this problem</div>
<div><br>
</div>
<div>Thank you all</div>
</div>
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</pre>
</blockquote>
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