eigenmodes for degenerate modes are only defined within a unitary transformation normalization may also differ in different codes codes other than those in the QE distribution may give wrong results ;-)
SB On Apr 18, 2011, at 4:32 AM, ??? wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/0f67fbe1/attachment-0001.htm
