<br>
<br>
Dear pwscf users,<br>
<br>
My calculated total energy for a metal (spin-less) is <br>
<br>
total
energy
= -22.79040567 Ry and correcponding gamma phonon frequency = 736 cm-1<br>
<br>
<br>
When I swicth on the spin tag to specify the spin polarized calculation for<br>
the same sample, then I got<br>
<br>
total
energy
= -22.79040581 Ry and correcponding gamma
phonon frequency = 750 cm-1<br>
<br>
while all the other input parameters are exactly same. <br>
<br>
In latter case also total magnetization is zero i,e, equal number of <br>
up and down electrons then why this difference????? <br>
<br>
This difference is not expected at all. <br>
<br>
Is it due to any bug within the spin-polarized phonon codes or am I missing <br>
something????<br>
<br>
Looking forward to your kind reply.<br>
<br>
With best regards,<br>
<span class="sg">
Srijan</span><br> Dept. of Physics<br>
CCMT, India<br>
<br>