<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Prof. Blaha,<br><br>I have tried to run the scf cycle for spin-polarized case of a double perovskite oxides contains rare earth and Mo5+ (Molybdenum) in B-site using Wien 10. <br><br>The convergence criteria are: energy convergence 0.0001 Ry and charge 0.001 e. <br><br>After running 40 cycles the results shows that energy is not converged in scf. <br><br>But if I run the similar system with same crystal structure without spin-polarization scf cycle is converged. <br><br>Also previously I run the same system in wien05 with spin-polarization and it successfully converged.<br><br>What is wrong when I am using wien 10.<br><br>Similar problem arises if I replaced Mo5+ by Ru5+ i.e., for magnetic materials. <br><br>But if Mo is replaced by Nb5+ or Ta5+ (non-magnetic) it works nicely. <br><br>I am waiting for your reply. Thanking you,<br><br>With
regards<br>T. P. Sinha<br><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div id="yiv934518897"><div><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;"><span style=""><br><div style=""><span style="color: black;">From: Prof. T. P. Sinha<br>Department of Physics<br>Bose Institute<br>93/1, Acharya Prafulla Chandra Road<br>Kolkata - 700009, India<br>Cell No. 09830159422</span></div>
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