<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:12pt"><pre>Dear Wien2k Users,<br><br>I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included.<br>My problem is :<br>When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this:<br><br>LSTART ENDS<br>0.044u 0.012s 0:01.99 2.5% 0+0k 0+336io 0pf+0w<br>ERROR !!! nstop,iter,tets,test 312 4 9.999999939225290E-009<br>You have to change your atomic configuration in EuO.inst<br><br>This is my .inst file, is the configuration true ? If no, Please guide me.<br><br>Eu<br>Xe 3 <br>4, 3,3.0 N<br>4, 3,0.0 N<br>4,-4,4.0 N<br>4,-4,0.0 N<br>6,-1,1.0 N<br>6,-1,1.0 N<br>O<br>He 3 <br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,1.0 N<br>2,-2,2.0 N<br>2,-2,0.0 N<br>****<br>**** END of input
(instgen_lapw)<br><br>What shall I do to fix this problem ?<br><br>Thanks in advance<br><br>-------------------------------------------------------<br></pre><div>Mostefa DJERMOUNI<br>Modeling and Simulation in Materials Science Laboratory<br>University of Sidi Bel-Abbes<br>22000 Sidi Bel-Abbes, Algeria<br>Tel: +213 795 626 105<br>-------------------------------------------------------</div></div></body></html>