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<body class='hmmessage'><div dir='ltr'>Dear all, <br><br><br>I want to calculate the MAE in some metal/oxide interfaces which is defined as E= E[001]-E[100])<br>To do so i add these flags to my scf file : <br><br>================================================================<br><font style="" face="Bitstream Charter, serif">noncolin=.true. , lspinorb=.true. ,</font><br>
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<p style="margin-bottom: 0cm; line-height: 100%"><font style="" face="Bitstream Charter, serif">starting_magnetization(1)= 0.5, starting_magnetization(2)=0.5, (without doing nspin=4) <br></font></p><p style="margin-bottom: 0cm; line-height: 100%"><font face="Bitstream Charter, serif"> constrained_magnetization='total direction' ,
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<p style="margin-bottom: 0cm; line-height: 100%"><font style="" face="Bitstream Charter, serif">fixed_magnetization(1)=0.0,
fixed_magnetization(2)=0.0, fixed_magnetization(3)=1.0,</font><br></p><br>**) <u><b>for [001] direction</b></u> :<font style="" face="Bitstream Charter, serif"><br> angle1(1)=0, angle1(2)=0, angle2(1) = 0, angle2(2) = 0,<br> </font><font style="" face="Bitstream Charter, serif">lambda=0.3, nosym=.true.,
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<br><br>**) <u><b>for [100] direction</b></u> :<font style="" face="Bitstream Charter, serif"><br> angle1(1)=90, angle1(2)=90, angle2(1) = 0, angle2(2) = 0,<br> </font><font style="" face="Bitstream Charter, serif">lambda=0.3, nosym=.true.,</font><br>================================================================<br>i should use fully relativistic pseudopotential and excellent convergence of cutoff, kpoints and degauss ...<br>is that what i should do??<br>any suggestions?<br><br>i use QE-5.0.1<br>cheers!<span id="yui_3_16_0_1_1414760518348_10461" style="text-decoration:underline;"><span id="yui_3_16_0_1_1414760518348_10460" style="font-weight:bold;"><span id="yui_3_16_0_1_1414760518348_10459" style="font-size:16px;"><span id="yui_3_16_0_1_1414760518348_10462" style="font-size:10px;"><br>====================================</span></span></span><span style="font-size:16px;"></span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">=================</span></span></span><span style="font-size:16px;"></span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">=======</span></span></span><span style="font-size:16px;"></span></span><span style="text-decoration:underline;"><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">========</span></span></span><span style="font-size:16px;"></span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">=</span></span></span></span><span style="font-weight:bold;"><span style="font-style:italic;"><span style="font-size:16px;"><br></span></span></span><div id="yui_3_16_0_5_1414760518348_10" style="color:rgb(0, 0, 0);background-color:transparent;"><span id="yui_3_16_0_1_1414760518348_10466" style="font-size:18px;"><span id="yui_3_16_0_1_1414760518348_10465" class="yui_3_16_0_1_1414760518348_10229" style="font-family:garamond, new york, times, serif;"><span id="yui_3_16_0_1_1414760518348_10464" style="font-weight:bold;"><span id="yui_3_16_0_1_1414760518348_10463" style="font-style:italic;">Sakhraoui Taoufik,</span></span></span></span><span style="font-size:13px;"><span class="yui_3_16_0_1_1414760518348_10233" style="font-family:verdana, helvetica, sans-serif;"><span style="font-weight:bold;"><span class="yui_3_16_0_1_1414760518348_10235" style="font-family:garamond, new york, times, serif;"><span style="font-style:italic;"> </span></span>Phd student</span><br></span></span></div><div id="yui_3_16_0_5_1414760518348_12"><span style="font-style:italic;"><span style="font-weight:bold;">L</span></span>aboratoire de la <span id="yui_3_16_0_1_1414760518348_10468" style="font-style:italic;"><span id="yui_3_16_0_1_1414760518348_10467" style="font-weight:bold;">M</span></span>atière <span style="font-weight:bold;"><span style="font-style:italic;">C</span></span>ondensée & <span style="font-style:italic;"><span style="font-weight:bold;">N</span></span>anosciences</div><div id="yui_3_16_0_5_1414760518348_14">Faculté des sciences de Monastir<br></div><div class="yui_3_16_0_5_1414760518348_15" id="yui_3_16_0_5_1414760518348_16" style="color:rgb(0, 0, 0);font-size:13px;font-family:arial, helvetica, clean, sans-serif;background-color:transparent;font-style:normal;">Avenue de l'environnement 5019-Monastir,Tunisie<br></div><div id="yui_3_16_0_5_1414760518348_18"><span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">tel. :<span style="color:rgb(0, 0, 255);"></span></span></span></span></span>(+216) 96 173 454 || 22 618 579<span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;"></span></span></span><span style="text-decoration:underline;"><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;"><br></span></span></span></span><span id="yui_3_16_0_1_1414760518348_10471"><span id="yui_3_16_0_1_1414760518348_10470" style="font-weight:bold;"><span id="yui_3_16_0_1_1414760518348_10469" style="font-size:16px;"><span id="yui_3_16_0_1_1414760518348_10473" style="font-size:10px;">email :<span id="yui_3_16_0_1_1414760518348_10472" style="color:rgb(0, 0, 255);"> tsakhrawi@yahoo.com <span style="color:rgb(0, 0, 0);">||</span> tousak@hotmail.fr</span></span></span></span></span><span style="text-decoration:underline;"><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;"><br></span></span></span></span></div><div id="yui_3_16_0_5_1414760518348_20"><span id="yui_3_16_0_1_1414760518348_10476" style="text-decoration:underline;"><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">====================================</span></span></span><span style="font-size:16px;"></span><span id="yui_3_16_0_1_1414760518348_10475" style="font-weight:bold;"><span id="yui_3_16_0_1_1414760518348_10474" style="font-size:16px;"><span id="yui_3_16_0_1_1414760518348_10477" style="font-size:10px;">=================</span></span></span><span style="font-size:16px;"></span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">=======</span></span></span><span style="font-size:16px;"></span></span><span style="text-decoration:underline;"><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">========</span></span></span><span style="font-size:16px;"></span><span style="font-weight:bold;"><span style="font-size:16px;"><span style="font-size:10px;">=</span></span></span></span><span id="yui_3_16_0_5_1414760518348_34" style="font-weight:bold;"><span id="yui_3_16_0_5_1414760518348_33" style="font-style:italic;"><span id="yui_3_16_0_5_1414760518348_32" style="font-size:16px;"><br></span></span></span></div><br> </div></body>
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