<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Dear Users<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">In every volume relaxation run , <br> ........<br> A final scf calculation at the relaxed structure.<br> The G-vectors are recalculated for the final unit cell<br> Results may differ from those at the preceding step.<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"> ........<br>is
being printed. what
i have notice is that after this a final scf is being done with input
celldm(i) and optimized atomic coordinate.but the message leading the
view that we are doing scf for
optimized structure ( cell parameter + atomic coordinates ). <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">for example i did volume relax for 2H-MoS2. the input celldm(i) are celldm(1)= 5.973424 and celldm(3)= 3.889592.<br>the relaxed cell parameter values are <br> Begin final coordinates<br> CELL_PARAMETERS (alat= 5.97342433)<br> 1.010051108 0.000000000 0.000000000<br> -0.505025554 0.874729919 0.000000000<br> -0.000000000 -0.000000000 4.288136193<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">but
for final scf calculation QE taking celldim(i) as ( though the relaxed
celldm are different) celldm(1)= 5.973424, celldm(3)= 3.889592<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Why this scf is done with optimized atomic coordinate and old celldm(i)s ? <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">what is the physics behind such a run?<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Thank you <br>---------------------------------<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Muthu V<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Sri Paramakalyani College<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Alwarkurichi,India<br>----------------------------------</div></div></div></div></div></div>