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Dynamical matrix file
phonons of LiCoO2 at Gamma
3 4 5 9.3705000 0.0000000 0.0000000 0.8387400 0.0000000 0.0000000
1 'Co ' 53714.3203417642
2 'O ' 14582.1964298742
3 'Li ' 6325.42304039797
1 1 0.0000000000 0.0000000000 0.0000000000
2 2 0.0000000000 -0.0000000000 0.7382650345
3 2 0.0000000000 -0.0000000000 2.0958909245
4 3 0.0000000000 -0.0000000000 1.4170779795
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
0.43861896 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.43861896 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.56152575 0.00000000
1 2
-0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
1 3
-0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
1 4
-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
2 1
-0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
2 2
0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
2 3
-0.02437216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
2 4
-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
3 1
-0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
3 2
-0.02437216 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
3 3
0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
3 4
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 1
-0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
4 2
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 3
-0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 4
0.02719167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.02719167 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.07777831 0.00000000
Dielectric Tensor:
7.169290505778 0.000000000000 0.000000000000
0.000000000000 7.169290505780 0.000000000000
0.000000000000 0.000000000000 3.999521669671
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
2.298308479101 0.000000000000 -0.000000000000
0.000000000000 2.298308479097 -0.000000000000
-0.000000000000 -0.000000000000 0.334263902526
atom # 2
-2.034884164551 0.000000000000 0.000000000000
0.000000000000 -2.034884164553 -0.000000000000
0.000000000000 -0.000000000000 -1.279877823594
atom # 3
-2.034884164551 -0.000000000000 0.000000000000
0.000000000000 -2.034884164553 -0.000000000000
-0.000000000000 -0.000000000000 -1.279877823594
atom # 4
1.130600862691 0.000000000000 0.000000000000
0.000000000000 1.130600862690 -0.000000000000
0.000000000000 -0.000000000000 1.676112585354
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
( -0.092034 0.000000 -0.489828 0.000000 -0.000000 0.000000 )
( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
( -0.093547 0.000000 -0.497882 0.000000 -0.000000 0.000000 )
freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
( 0.489828 0.000000 -0.092034 0.000000 0.000000 0.000000 )
( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
( 0.497882 0.000000 -0.093547 0.000000 0.000000 0.000000 )
freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 0.501102 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.516416 0.000000 )
freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
( 0.086793 0.000000 -0.000495 0.000000 -0.000000 0.000000 )
( 0.059101 0.000000 -0.000337 0.000000 -0.000000 0.000000 )
( 0.059101 0.000000 -0.000337 0.000000 0.000000 0.000000 )
( -0.992698 0.000000 0.005660 0.000000 -0.000000 0.000000 )
freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
( -0.000495 0.000000 -0.086793 0.000000 0.000000 0.000000 )
( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
( 0.005660 0.000000 0.992698 0.000000 -0.000000 0.000000 )
freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 0.024001 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.968317 0.000000 )
freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( -0.707107 0.000000 -0.000601 0.000000 0.000000 0.000000 )
( 0.707107 0.000000 0.000601 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000601 0.000000 -0.707107 0.000000 0.000000 0.000000 )
( -0.000601 0.000000 0.707107 0.000000 -0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
( -0.348652 0.000000 -0.000103 0.000000 -0.000000 0.000000 )
( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
( -0.077562 0.000000 -0.000023 0.000000 0.000000 0.000000 )
freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
( -0.000103 0.000000 0.348652 0.000000 -0.000000 0.000000 )
( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
( -0.000023 0.000000 0.077562 0.000000 0.000000 0.000000 )
freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 0.363968 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.416429 0.000000 )
freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
**************************************************************************
|
