On 07/30/2014 04:43 PM, Kondaiah Samudrala wrote: > Respected Dr. Lorenzo Paulatto, > Thank you for Quick reply..May be it is basic and crude to ask like this.can > you please explain me the*"**displacement pattern of the atoms"* in pwscf > output.. I am not clear..Otherwise please give me some path for understand > the output.. They are not written on output, but they are at the end of the dynamical matrix file. I
For every phonon band at this q point you have the energy (frequency) of the mode than the displacement. The displacement is a 3-component (x,y,z) complex vector for each atom., i.e. three complex numbers that describe the displacement of each atom along x, y and z. Here is an example from some random file I had on my PC, this system includes 2 atoms: [...] Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = -13.073222 [THz] = -436.075739 [cm-1] ( -0.000000 0.000149 -0.000000 0.000000 -0.000000 0.000000 ) ( -1.000000 -0.000000 -0.000000 -0.000000 -0.000441 0.000000 ) freq ( 2) = -13.073222 [THz] = -436.075739 [cm-1] ( -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000149 ) ( -0.000441 -0.000000 -0.000000 -0.000000 1.000000 0.000000 ) freq ( 3) = 25.614758 [THz] = 854.416345 [cm-1] ( -0.000000 0.996054 -0.000000 -0.000000 -0.000000 0.087343 ) ( 0.015692 -0.000000 -0.000000 0.000000 0.001376 0.000000 ) freq ( 4) = 25.614758 [THz] = 854.416345 [cm-1] ( -0.000000 0.087343 -0.000000 0.000000 0.000000 -0.996054 ) ( 0.001376 -0.000000 -0.000000 0.000000 -0.015692 0.000000 ) freq ( 5) = 30.812798 [THz] = 1027.804323 [cm-1] ( -0.000000 0.000000 0.000001 0.437588 0.000000 0.000000 ) ( 0.000000 -0.000000 0.899176 -0.000002 0.000000 -0.000000 ) freq ( 6) = 37.682257 [THz] = 1256.944790 [cm-1] ( 0.000000 -0.000000 0.000000 0.019458 0.000000 0.000000 ) ( -0.000000 0.000000 -0.999811 0.000000 0.000000 0.000000 ) ************************************************************************** You can see that bands 1, 2, 3 and 4 are transverse, band 5 and 6 are longitudinal. HTH -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/222e1332/attachment.html