<span class="Apple-style-span" style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">Dear wien2k users,</span><div><span class="Apple-style-span" style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><br>
We have done volume optimization of a structure having space group no. 225 (Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least energy lattice parameters for spin polarized SCF calculations. However, the last calculation (spin polarized SCF) has not been converging at all. We have set the convergence criteria of charge to 0.0001and it reached up to 0.006. After that its is fluctuating sinusoidally at this value (even at around 400th iteration). We have also tried using the fallowing steps, such as<br>
<br>1. increasing the RmaxKmax value from 7 to 9<br><br>2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10)<br><br>3. increasing the K-points from 1000 to 5000<br><br>but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem.</span><br clear="all">
<br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
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