<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">Dear Lorenzo Paulatto:</span><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br>
</span></font></div><div><div class="gmail_quote">On Mon, May 17, 2010 at 8:26 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
On Sat, 15 May 2010 16:21:47 +0200, xirainbow <<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>><br><br>
> * Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points*<br>
<div class="im">> * with only ( 4, 2, 2,) point requested*<br>
> * ( 1q-points):*<br>
> * N xq(1) xq(2) xq(3) *<br>
> * 1 0.50000 0.50000 0.50000 "*<br>
</div>> * Calculation of q = 0.5000 0.5000 0.5000*<br>
> *Question three:* Why *q= 0.5 0.5 0.5?*<br>
> I think it should be *q= -0.5 0.5 0.8713185.*<br>
<br>
I think you are right, well actually it would be 0.5 -0.5 0.8713185.<br>
But I've noticed that the subroutine computing the value of the q-point is<br>
actually called *after* the one the prints it; I guess the calculation is<br>
probably done at the correct point, it is the output on screen that is<br>
wrong. At the end of the calculation you can check inside the dynamical<br>
matrix file (matdyn) to be sure.<br><br></blockquote><div> </div><div><br></div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; border-collapse: collapse; "><b>Firstly，thank you for your patient reply：）</b></span><b> </b></div>
<div><br></div><div>Secondly, in my output file, the frequency, degeneracy and symmetry of the phonon </div><div><b><span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b>Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points*</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div><div class="im"><b><span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b> with only ( 4, 2, 2,) point requested*</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div class="im"><b><span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b> ( 1q-points):*</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div class="im"><b><span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b> N xq(1) xq(2) xq(3) *</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div class="im"><b><span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-weight: normal; "><b> 1 0.50000 0.50000 0.50000 "*</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
</div><div>are absolutely different from </div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><div>"</div><div><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b> </b></span> .......</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div><div><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b> </b></span>ldisp = .false.,</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b> </b></span> .......</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b> </b></span> /</b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
<div><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-weight: normal; "><b> <span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-weight: normal; font-size: small; "><b><span class="Apple-style-span" style="font-weight: normal; "><b><span class="Apple-style-span" style="font-family: arial, sans-serif; font-weight: normal; font-size: 13px; border-collapse: collapse; "><b><span style="font-weight: normal; "><b> </b></span>0.5000000 -0.5000000 0.8713186 </b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></span></b></div>
</div></span></div><div>"</div><div><br></div><div>Unfortunately, I have deleted these output files.</div><div>If you need, I will recalculate them and send it to you.</div><div><br></div><div><br></div></div>-- <br>
____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
</div>