Dear All,<br><br>I am trying to calculate the optical property of GaN with the WIEN2k_12.1 version.<br><i><br>I got a problem with the control the k-points in OPTIC. I like to increase the k-points from 1000 used in all-energy SCF to 1M, and change the GaN.inop file as<br>
-----------------------------<br>1000000 1 number of k-points, first k-point <br>-10.0 5.0 50 Emin, Emax for matrix elements, NBvalMAX<br>3 number of choices (columns in *outmat): 2: hex or tetrag. case<br>
1 Re xx<br>3 Re zz<br>7 Im xy<br>OFF ON/OFF writes MME to unit 4<br><br>Choices:<br>1......Re <;x>;<;x>;<br>2......Re <;y>;<;y>;<br>3......Re <;z>;<;z>;<br>
4......Re <;x>;<;y>;<br>5......Re <;x>;<;z>;<br>6......Re <;y>;<;z>;<br>7......Im <;x>;<;y>;<br>8......Im <;x>;<;z>;<br>9......Im <;y>;<;z>;<br>------------------------------------------------<br>
<br>However, the final e-loss functions don't present any changes whateven I input the k-point values between 1000 and 1M. <br>I don't believe that is due to the convergency. And I have check the GaN.outputop and GaN.symmat files, and they still contain 76 kpoints gerernated in kgen. <br>
<br></i>Any one has the problem before, and could share your solution?<i> </i>Thank you very much! <i><br><br></i>Best regards<br>Xiang<i><br><br></i>