Dear all i have run the program ph.x and got the outfile *.dyn_G. from what I understand, the diagonalized dynamical matrix should give displacements of each atom. and each column gives the real and imaginary components of the displacements .so in the output
omega( 1) = -0.294635 [THz] = -9.828034 [cm-1] ( 0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) ( 0.000000 0.000000 0.000007 0.000000 0.288697 0.000000 ) ( -0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) ( 0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) ( 0.000000 0.000000 0.000011 0.000000 0.288654 0.000000 ) ( -0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) ( 0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) ( 0.000000 0.000000 0.000007 0.000000 0.288697 0.000000 ) ( -0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) ( 0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) ( 0.000000 0.000000 0.000011 0.000000 0.288654 0.000000 ) ( -0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) however it is different from the the outcome of Abinit Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) ; 1 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -2.05634695E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 3 0.00000000E+00 0.00000000E+00 -2.05634695E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 4 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 5 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 6 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 7 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 8 0.00000000E+00 0.00000000E+00 -2.05634695E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 9 0.00000000E+00 0.00000000E+00 -2.05634695E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 10 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 11 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 12 0.00000000E+00 0.00000000E+00 -2.05634696E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 how could i understand it .why the QE and Abinit give the different outcome . i hope some help . and thanks in advance tanyci nankai university , tianjin china -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/04584cf9/attachment-0001.htm
