Dear PWSCF users-<br clear="all"><br> I am a little bit confused by the output from example06. ph.x calculation generated files alas.dynX where X goes from 0 to 8. In the file alas.dyn0 it gives the k points. Seems in the other dynX files for example .dyn1 it gives force constants of q=(0.0, 0.0, 0.0) and .dyn2 gives force constants of q=(-0.25 0.25 -0.25), (0.25 0.25 0.25), ( 0.25 -0.25 -0.25), and such. One of the dynmical matrix is shown below. On the other hand, matdyn.x also give force constants file alas444.fc which is also partialy attached. What is the T matrix and Matrix 1 and 2 labeled below. Also, the questions are what is 4 4 4 representing the the force constants information part labeled below, what does the 1 1 1 1 mean on the second line and also what is the meaning of the index 2 1 1 -6.26636620736E-03 (for example), I assume -6.266e-03 is the force constants but what is 2 1 1. If the forth column is the force constants why it is different from Ph.x calcualtion's output.<br>
<br>One more question, if I want to look at the force constants between a unit cell and its closest nearest neibhor unit cell do I look at the dynX output with k=(0, -1, 0), (-1, 0, 0) and such and second nearest unit cells will be in dynX of k=(0, -.5, 0), (-.5, 0, 0)?<br>
<br>Thanks for your help. Have a merry christmas and happy new year.<br><br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br><font size="4"><span style="background-color: rgb(255, 0, 0);">Dynamical Matrix from Ph.x calcualtion of example06</span></font><br>
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br> Dynamical Matrix in cartesian axes<br><br> q = ( 0.000000000 0.000000000 0.000000000 )<br><br> 1 1<br> 0.21172298 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 0.21172298 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 0.21172298 0.00000000<br> 1 2<br> -0.21171370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 -0.21171370 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 -0.21171370 0.00000000<br> 2 1<br> -0.21171370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 -0.21171370 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 -0.21171370 0.00000000<br> 2 2<br> 0.21201035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br>
0.00000000 0.00000000 0.21201035 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 0.21201035 0.00000000<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br><br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>
alas444.fc<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br><font size="4"><span style="background-color: rgb(255, 0, 0);">T Matrix</span></font><br> T<br> 13.7429074 0.0000000 0.0000000<br> 0.0000000 13.7429074 0.0000000<br>
0.0000000 0.0000000 13.7429074<br><font size="4"><span style="background-color: rgb(255, 0, 0);"></span></font><br>$$$$$$$$$$$$$$$$$$$$$<br><font size="4"><span style="background-color: rgb(255, 0, 0);"> Matrix 1 and 2</span></font><br>
1<br> 2.5582692 0.0000000 0.0000000<br> 0.0000000 2.5582692 0.0000000<br> 0.0000000 0.0000000 2.5582692<br> 2 <br> -2.5582692 0.0000000 0.0000000<br> 0.0000000 -2.5582692 0.0000000<br>
0.0000000 0.0000000 -2.5582692<font size="4"><span style="background-color: rgb(255, 0, 0);"></span></font><br>
$$$$$$$$$$$$$$$$$$$$$<br><font size="4"><span style="background-color: rgb(255, 0, 0);">Force Constants Infromation</span></font><br> 4 4 4 <br> 1 1 1 1<br> 1 1 1 2.24392881916E-01<br> 2 1 1 -6.26636620736E-03<br>
3 1 1 6.76999450859E-05<br> 4 1 1 -6.26636620736E-03<br> 1 2 1 1.16718256113E-02<br> 2 2 1 -6.20697521626E-04<br> 3 2 1 -2.58577048375E-04<br> 4 2 1 -6.26636620736E-03<br> 1 3 1 4.19167726130E-03<br>
2 3 1 -6.20697521626E-04<br> 3 3 1 6.76999450859E-05<br> 4 3 1 -6.20697521626E-04<br> 1 4 1 1.16718256113E-02<br> 2 4 1 -6.26636620736E-03<br><br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>
Best Regards<br>-------<br>Zhen (Alex) Huang<br>Ph.D. Student<br>Nanoscale Transport Research Group<br>Laboratory for Computational Methods in Emerging Technologies <br>Cooling Technologies Research Center<br>School of Mechanical Engineering<br>
Purdue University<br>Tel: 765 237 9733<br>