Dear:<br>i can't meet the clear place in Mo2C.inst while calculating using the software wien2k_05. the detailed information is as follows:<br>Mo2C.inst<br>Mo<br>Kr 3 5 (which meaning are 3 and 5 representative among them,respectively)               <br>4, 2,2.0 N<br>4, 2,1.0 N<br>4,-3,1.0 N<br>4,-3,0.0 N<br>5,-1,1.0 N<br>5,-1,0.0 N<br>Mo<br>Kr 3 5<br>4, 2,2.0 N<br>4, 2,1.0 N<br>4,-3,1.0 N<br>4,-3,0.0 N<br>5,-1,1.0 N<br>5,-1,0.0 N<br>C<br>He 3 5<br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,0.0 N<br>2,-2,1.0 N<br>2,-2,0.0 N<br>****End of Input<br><!-- footer --><br><br><br><br><br><div style="border-bottom:1px solid #999"></div><br>

        
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