<div dir="ltr"><div>Dear sir ,<br><br></div>I have done the non spin polarized calculations and compared the total energy value with the spin polarized case.<br><br><pre>Non spin polarized case: </pre>
<pre>Fe2VA94Si06_NM_SCF.scf::ENE : ********** TOTAL ENERGY IN Ry = -119704.65438816 </pre> <pre>Spin polarized case:</pre>
<pre>Fe2VA94Si06_SP_SCF.scf::ENE : ********** TOTAL ENERGY IN Ry = -119704.65580990<br><br><br></pre><pre>So, what one can infer from the almost similar values of energy in both spin polarized<br>and Non spin polarized case....?<br>
<br></pre><pre>Looking forward to your comments<br><br></pre><pre>regards,<br></pre><pre>venkatesh.<br></pre>
<div><div><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">venkatesh chandragiri</b> <span dir="ltr"><<a href="mailto:venkyphysicsiitm@gmail.com">venkyphysicsiitm@gmail.com</a>></span><br>
Date: Thu, Aug 15, 2013 at 10:57 PM<br>Subject: need clarification on changes in spin magnetic moment in cell after SCF run<br>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br><br>
<br><div dir="ltr">Dear Sir,<br><br>I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below<div>
<br></div><div>1. I found that total magnetic moment of my structure is 0 uB (Bohr magnetron) which is predicted for my case. But, whenever working with run scf by taking Force optimized case.struct file, i got increased total magnetic moment to -0.00168 uB. So, why this increase in magnetic moment happens, Is there ant correction to be done..?<br>
<br>2. As i already done scf calculations while doing Force minimization, can i use this case.scf file for my further property estimations like..DOS, magnetic moment, band structure and optical properties...etc.....? (Because this struct file have total magnetic moment same as predicted).<br>
<br>3. I have got negative total magnetic moments for some structures, Is that means these structures have anti ferromagnetic ground state..?</div><div><br></div><div>looking forward to your responses.<br><br>thanks in advance<br>
<br>regards,<br>Ch. Venkatesh,</div></div></div></div></div></div>