<p style="font-family:SimSun;">
Greeting, QE users and experts,
</p>
<p style="font-family:SimSun;">
I am a little bit confused about force information printed by pw.x:
</p>
<p style="font-family:SimSun;">
<span style="font-family:SimSun;white-space:normal;">------START</span><span style="font-family:SimSun;white-space:normal;">-------</span>
</p>
<p style="font-family:SimSun;">
<span style="font-family:SimSun;"> Forces acting on atoms (cartesian axes, Ry/au):</span><br>
<span style="font-family:SimSun;"><br>
</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = -0.00001085 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = 0.00001085 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> The non-local contrib. to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = -1.19247240 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = 2.35869968 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> The ionic contribution to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = 10.24429006 -0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = -10.24429006 0.00000000 -0.00000000</span><br>
<span style="font-family:SimSun;"> The local contribution to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = -9.05412227 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = 7.89944406 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> The core correction contribution to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = 0.00187326 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = -0.01425971 -0.00000000 -0.00000000</span><br>
<span style="font-family:SimSun;"> The Hubbard contrib. to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = 0.00000000 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> The SCF correction term to forces</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = 0.00000019 -0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = 0.00000184 -0.00000000 -0.00000000</span><br>
<span style="font-family:SimSun;"><br>
</span><br>
<span style="font-family:SimSun;"> DFT-D3 dispersion contribution to forces:</span><br>
<span style="font-family:SimSun;"> atom 1 type 1 force = 0.00000264 0.00000000 0.00000000</span><br>
<span style="font-family:SimSun;"> atom 2 type 2 force = -0.00000264 -0.00000000 -0.00000000</span><br>
<span style="font-family:SimSun;"><br>
</span><br>
<span style="font-family:SimSun;"> Total force = 0.000015 Total SCF correction = 0.000002</span><br>
<span style="font-family:SimSun;"><br>
</span><br>
<span style="font-family:SimSun;"> DFT-D3 dispersion Force = 0.000004</span><br>
-------END--------
</p>
<p style="font-family:SimSun;">
(I just take optimization of CO molecule as example.) What make me confused are,
</p>
<p style="font-family:SimSun;">
1. What do two lines below "<span style="font-family:SimSun;white-space:normal;">Forces acting on atoms...</span>" mean? I tried to add all "contribution" terms (from non-local to dispersion) of one atom together but found not to equal to 0.00001085.
</p>
<p style="font-family:SimSun;">
2. I find that "Total SCF correction" roughly equals to "1.9E-7 + 1.84E-6", and "DFT-D3 dispersion Force" roughly equals to "|2.64E-6|+|-2.64E-6|". However, I don't know how to obtain "Total force = 1.5E-5", I tried to sum over all terms of each atom above it, took their absolute values and add together, but result was 8.35E-4, not 0.000015 (1.5E-5).
</p>
<p style="font-family:SimSun;">
<br>
</p>
<p style="font-family:SimSun;">
Any answers will be appreciated, thanks in advance!
</p>
<p style="font-family:SimSun;">
<br>
</p>
<p style="font-family:SimSun;">
Best regards!
</p>
<span class="spnEditorSign">
<hr class="signature-separator" align="left" style="margin:0.5em 0;width:10em;height:1px;background-color:#999;border:none;">
<p>
Yike Huang, PhD candidate.
</p>
<p>
Dalian Institute of Chemical Physics, CAS, China.
</p>
</span>