<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_6654">Dear Wien2k users: </span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_38787">I have Ce-based full-Heusler compound, I predicted FM and </span><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_38788">non-Half-mettalic </span><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_38789">characters, using GGA and GGA+U.</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_45182">But I saw ;</span><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_45174">since Ce element has d and f orbitals, it's necessary to do SOC calculations. for its optimization: I do:</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_6820">1- Initialization (spin-polarized)</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_6872">2- I modified optimize.job file : before runsp_lapw , I added initso_lapw.</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_10060">3- when ./optimize.job </span><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_10061">running , I modified (.inso)files </span><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_10062">for each volume.</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_13303">I found E min(SOC)< E min(withoutSOC).</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_19672">My questions are:</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_41984">Do you think should I do SOC calculations?if Yes.</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_46779">Is this the right way?</span></div><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;"> </span></div><pre style="font-family: courier, 'courier new', monospace; font-size: 14px; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;" id="yui_3_16_0_ym19_1_1479115197003_55004"> Thanks in advance.
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Friha KHELFAOUI
Dr Moulay Tahar University of Saida
20000 Saida, Algeria
</pre><div id="yui_3_16_0_ym19_1_1479115197003_6588" dir="ltr"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;" id="yui_3_16_0_ym19_1_1479115197003_54998"><span style="line-height: 19.6px;" id="yui_3_16_0_ym19_1_1479115197003_55005">-------------------------------------------------------</span> </span></div></div></body></html>