<div dir="ltr"><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">Dear sir,</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">
I am very thankful for your prompt reply. I have few comments on your reply as given below </pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">"If the total magnetic moment appears/disappears during geometry optimization, it means that you are close to a non-magnetic/magnetic phase transition."</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">
Yes sir, my structure has to be non-magnetic one.</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin:0em;color:rgb(0,0,0);line-height:19px">
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">"It can happen that a functional does not give the correct magnetic phase."
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">Sir, i have used same functional (PBE-GGA) for the both force optimization and scf run. In Force optimization, i have got MMTOT = 0 uB, but in scf case with optimized structure gives -0.00168 uB. Why this happens even i took same functional form.</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">"The sign of :MMTOT has no physical meaning. What is important is to compare the signs of the magnetic moments in the spheres (:MMI00)."
<br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">Sir, i have seen MMI of all spheres in the given structure. It is observed that some of the random spheres have negative moments with different amplitudes and the others have positive magnetic moments of different amplitudes. what sort of magnetic nature this indicates...? can we call it as a Non-co-linear magnetic structure..?</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">
</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">Thanking you and looking forward to your comments sir,</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px"><br></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">
<span style="font-family:arial;font-size:small;line-height:normal;color:rgb(34,34,34)">regards,</span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19px">
<span style="font-family:arial;font-size:small;line-height:normal;color:rgb(34,34,34)">Ch. Venkatesh,</span><br></pre><div>C/o. Prof. V. Srinivas,</div><div>Department of Physics & Meteorology,</div><div>IIT Kharagpur.</div>
<div>ph: +919445909693<br></div>
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