Dear Lorenzo Paulatto: On Mon, May 17, 2010 at 8:26 AM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
> On Sat, 15 May 2010 16:21:47 +0200, xirainbow <nkxirainbow at gmail.com> > > > * Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points* > > * with only ( 4, 2, 2,) point requested* > > * ( 1q-points):* > > * N xq(1) xq(2) xq(3) * > > * 1 0.50000 0.50000 0.50000 "* > > * Calculation of q = 0.5000 0.5000 0.5000* > > *Question three:* Why *q= 0.5 0.5 0.5?* > > I think it should be *q= -0.5 0.5 0.8713185.* > > I think you are right, well actually it would be 0.5 -0.5 0.8713185. > But I've noticed that the subroutine computing the value of the q-point is > actually called *after* the one the prints it; I guess the calculation is > probably done at the correct point, it is the output on screen that is > wrong. At the end of the calculation you can check inside the dynamical > matrix file (matdyn) to be sure. > > *Firstly?thank you for your patient reply??** * Secondly, in my output file, the frequency, degeneracy and symmetry of the phonon * Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points** * with only ( 4, 2, 2,) point requested** * ( 1q-points):** * N xq(1) xq(2) xq(3) ** * 1 0.50000 0.50000 0.50000 "** are absolutely different from " * .......* * ldisp = .false.,* * .......* * /* * 0.5000000 -0.5000000 0.8713186 * " Unfortunately, I have deleted these output files. If you need, I will recalculate them and send it to you. -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/a83a2560/attachment.htm
