<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><pre>Dear Prof. Peter Blaha Sir,<br> <br>Thank you very much for your response. But there are two points necessary to understanding:</pre><div style="font-family: lucida console,sans-serif;"><span>1/ How can I know </span>if an ion of my system wants to be divalent or trivalent after SCF cycle ?</div><div style="color: rgb(0, 0, 0); font-size: 16.3333px; font-family: lucida console,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16.3333px; font-family: lucida console,sans-serif; background-color: transparent; font-style: normal;">2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's rule with the different configurations for Co+3 "Low-spin,
Intermediate-spin and High-spin", How can I do this with 7 electrons. </div><div> <br><pre>Looking forward to your response.<br><br>Best regards.</pre><br></div><div>-------------------------------------------------------<br>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>-------------------------------------------------------<br></div> <div style="font-family: arial,helvetica,sans-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"> <hr size="1"><b><span style="font-weight: bold;"></span></b></font>Dear Wien2k Users,<br></div><div id="yiv140862176"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: bookman old style,new york,times,serif; font-size: 12pt;"><pre><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></div></div><br><br> </div> </div> </div></body></html>