<div dir="ltr">Dear all,<div><br></div><div>I am using constrained_magnetization = 'atomic' and starting_magnetization in QE 7.2.</div><div>I notice that the value of the selected constrained moment is read from the starting_magnetization tag. However, the two tags follow different conventions.</div><div><br></div><div>For example, if I set:</div><div><br></div><div>starting_magnetization(2) = 3.2500000,</div><div>angle1(2) = 90.000000, </div><div>angle2(2) = 0.000000,<br><br>this is read as:</div><div>





<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>==============================================================================</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>atom number<span class="gmail-Apple-converted-space">    </span>5 relative position :<span class="gmail-Apple-converted-space">    </span>0.2420 <span class="gmail-Apple-converted-space">  </span>0.7171 <span class="gmail-Apple-converted-space">  </span>0.3965</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>charge :<span class="gmail-Apple-converted-space">    </span>13.248234<span class="gmail-Apple-converted-space">  </span>(integrated on a sphere of radius 0.185)</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>magnetization : <span class="gmail-Apple-converted-space">        </span>41.831769<span class="gmail-Apple-converted-space">    </span>0.000006<span class="gmail-Apple-converted-space">    </span>0.000000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>magnetization/charge:<span class="gmail-Apple-converted-space">    </span>3.157536<span class="gmail-Apple-converted-space">    </span>0.000000<span class="gmail-Apple-converted-space">    </span>0.000000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>polar coord.: r, theta, phi [deg] :<span class="gmail-Apple-converted-space">    </span>41.831769 <span class="gmail-Apple-converted-space">  </span>90.000000<span class="gmail-Apple-converted-space">    </span>0.000008</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>constrained moment : <span class="gmail-Apple-converted-space">    </span>3.250000<span class="gmail-Apple-converted-space">    </span>0.000000<span class="gmail-Apple-converted-space">    </span>0.000000</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:11px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>==============================================================================</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><br></span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">The constrained_magnetizaton tag reads 3.25 as the desired magnetic moment.</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-variant-ligatures:normal">However, </span></span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">the starting_magnetization tag treats 3.25 as site magnetization per valence electron, hence the massive 41.8 starting magnetic moment.</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">This slows convergence for sure, but I also suspect it could create other problems such as magnetizing the neighboring atoms.</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br></span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">If I start with starting_magnetization = 0.25, which would give the correct starting moment = 3.25, then the constrained moment becomes incorrect (only 0.25).</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;font-size:10px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">The printed constraint energy also becomes huge (100 Ry), due to the incorrect constraint.</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Is there a fix for aligning the convention in both tags? (so that I both start and constraint with 3.25 moment)</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">There seems to be a change made for constrained_magnetization in QE 7.4 but I'm unsure if it's related to this issue.</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Due to other problems in the version 7.4, I wish to stick to QE 7.2 and modify only parts related to this issue if possible.</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Thank you.</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Best regards,</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Alpin N. Tatan</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">Department of Physics,</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal">The University of Tokyo.</p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><br></p></div></div>