[Pw_forum] IFC's and eigendisplacements in example06
Dear PWSCF users, My questions are about example06 1) Could you give me some analysis and explanations on the range of the interatomic force constants (IFC's) for AlAs in example06. On the Forum, there are some informations and explanations but i don't understand them. I need more explanations. alas444.fc 2 2 2 10.500 0.000 0.000 0.000 0.000 0.000 1 'Al '24590.7655930491 2 'As '68285.4024548272 1 1 0.000 0.000 0.000 2 2 0.250 0.250 0.250 T 13.7439581 0.000 0.000 0.000 13.7439581 0.000 0.000 0.000 13.7439581 1 2.5582103 0.000 0.000 0.000 2.5582103 0.000 0.000 0.000 2.5582103 2 -2.5582103 0.000 0.000 0.000 -2.5582103 0.000 0.000 0.000 -2.5582103 44 4 11 1 1 11 1 2.17004984418E-01 21 1 -5.06952740903E-03 31 1 9.99492789182E-05 41 1 -5.06952740903E-03 12 1 1.07967422105E-02 22 1 -6.07584921925E-04 32 1 -1.61474518909E-04 42 1 -5.06952740903E-03 13 1 4.18136269798E-03 23 1 -6.07584921925E-04 33 1 9.99492789182E-05 43 1 -6.07584921925E-04 14 1 1.07967422105E-02 24 1 -5.06952740903E-03 34 1 -1.61474518909E-04 44 1 -6.07584921925E-04 11 2 -5.06952740903E-03 21 2 -1.61474518909E-04 31 2 -6.07584921925E-04 2) Is there a meaning of ratio of displacement of the two ions (Al and As) in the eigendisplacement pattern? The calculated vibrational eigenvectors at X point are below. How can we evaluate this data? q = 0. 0. 1. ** omega( 1) =2.841119 [THz] = 94.770143 [cm-1] ( 0.611885 0.039292-0.353070 -0.018348 0.000.00 ) Al ( -0.352406 -0.018313 0.610733 0.039218 0.00 0.00) As omega( 2) =2.841119 [THz] = 94.770143 [cm-1] ( 0.353530 0.003400 0.613143 -0.001588 0.000.00 ) ( 0.611989 -0.001585 0.352865 0.003394 0.000.00 ) omega( 3) =6.563802 [THz] = 218.946309 [cm-1] ( 0.00 0.00 0.00 0.00 0.000.00 ) ( 0.00 0.00 0.00 0.00 1.000.00 ) omega( 4) = 10.442067 [THz] = 348.312171 [cm-1] ( 0.753056 0.016289-0.563430 0.002731 0.000.00 ) ( 0.203284 -0.000985-0.271700 -0.005877 0.000.00 ) omega( 5) = 10.442067 [THz] = 348.312171 [cm-1] ( -0.563178 -0.017050-0.753227 -0.002855 0.00 0.00 ) ( 0.271762 0.001030 0.203193 0.006152 0.000.00 ) omega( 6) = 12.209736 [THz] = 407.275646 [cm-1] ( 0.00 0.00 0.00 0.00-0.1382590.990396 ) ( 0.00 0.00 0.00 0.00 0.000.00 ) ** diagonalizing the dynamical matrix ... Many thanks in advance ?mer. -- ?mer Ko? 100. Y?l University Dept of Physics Van, Turkey -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071213/5978166a/attachment-0001.htm
[Pw_forum] IFC's and eigendisplacements in example06
Dear PWSCF users, My questions are about example06 1) Could you give me some analysis and explanations on the range of the interatomic force constants (IFC's) for AlAs in example06. On the Forum, there are some informations and explanations but i don't understand them. I need more explanations. alas444.fc 2 2 2 10.500 0.000 0.000 0.000 0.000 0.000 1 'Al '24590.7655930491 2 'As '68285.4024548272 1 1 0.000 0.000 0.000 2 2 0.250 0.250 0.250 T 13.7439581 0.000 0.000 0.000 13.7439581 0.000 0.000 0.000 13.7439581 1 2.5582103 0.000 0.000 0.000 2.5582103 0.000 0.000 0.000 2.5582103 2 -2.5582103 0.000 0.000 0.000 -2.5582103 0.000 0.000 0.000 -2.5582103 44 4 11 1 1 11 1 2.17004984418E-01 21 1 -5.06952740903E-03 31 1 9.99492789182E-05 41 1 -5.06952740903E-03 12 1 1.07967422105E-02 22 1 -6.07584921925E-04 32 1 -1.61474518909E-04 42 1 -5.06952740903E-03 13 1 4.18136269798E-03 23 1 -6.07584921925E-04 33 1 9.99492789182E-05 43 1 -6.07584921925E-04 14 1 1.07967422105E-02 24 1 -5.06952740903E-03 34 1 -1.61474518909E-04 44 1 -6.07584921925E-04 11 2 -5.06952740903E-03 21 2 -1.61474518909E-04 31 2 -6.07584921925E-04 2) Is there a meaning of ratio of displacement of the two ions (Al and As) in the eigendisplacement pattern? The calculated vibrational eigenvectors at X point are below. How can we evaluate this data? q = 0. 0. 1. ** omega( 1) =2.841119 [THz] = 94.770143 [cm-1] ( 0.611885 0.039292-0.353070 -0.018348 0.000.00 ) Al ( -0.352406 -0.018313 0.610733 0.039218 0.00 0.00) As omega( 2) =2.841119 [THz] = 94.770143 [cm-1] ( 0.353530 0.003400 0.613143 -0.001588 0.00 0.00 ) ( 0.611989 -0.001585 0.352865 0.003394 0.000.00 ) omega( 3) =6.563802 [THz] = 218.946309 [cm-1] ( 0.00 0.00 0.00 0.00 0.000.00 ) ( 0.00 0.00 0.00 0.00 1.000.00 ) omega( 4) = 10.442067 [THz] = 348.312171 [cm-1] ( 0.753056 0.016289-0.563430 0.002731 0.000.00 ) ( 0.203284 -0.000985-0.271700 -0.005877 0.000.00 ) omega( 5) = 10.442067 [THz] = 348.312171 [cm-1] ( -0.563178 -0.017050-0.753227 -0.002855 0.00 0.00 ) ( 0.271762 0.001030 0.203193 0.006152 0.000.00 ) omega( 6) = 12.209736 [THz] = 407.275646 [cm-1] ( 0.00 0.00 0.00 0.00-0.1382590.990396 ) ( 0.00 0.00 0.00 0.00 0.000.00 ) ** diagonalizing the dynamical matrix ... Many thanks in advance ?mer. -- ?mer Ko? 100. Y?l University Dept of Physics Van, Turkey -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071212/365ec4c0/attachment-0001.htm