mirror of https://gitlab.com/QEF/q-e.git
285 lines
14 KiB
Plaintext
285 lines
14 KiB
Plaintext
Dynamical matrix file
|
|
|
|
2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 'Al ' 24590.765652728711
|
|
2 'As ' 68285.402620549852
|
|
1 1 0.0000000000 0.0000000000 0.0000000000
|
|
2 2 0.2500000000 0.2500000000 0.2500000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.00000000 -0.01745809 0.01848134 0.00000000
|
|
0.00000000 0.01745809 0.23142672 0.00000000 0.00000000 0.01745809
|
|
0.01848134 0.00000000 0.00000000 -0.01745809 0.21973877 0.00000000
|
|
1 2
|
|
-0.00000000 0.10681967 -0.07534067 -0.00000000 -0.00000000 -0.07067367
|
|
-0.09220841 -0.00000000 -0.00000000 0.10834611 -0.09220841 0.00000000
|
|
0.00000000 -0.07067367 -0.07534067 -0.00000000 -0.00000000 0.10681967
|
|
2 1
|
|
-0.00000000 -0.10681967 -0.09220841 0.00000000 -0.00000000 0.07067367
|
|
-0.07534067 0.00000000 -0.00000000 -0.10834611 -0.07534067 0.00000000
|
|
0.00000000 0.07067367 -0.09220841 0.00000000 -0.00000000 -0.10681967
|
|
2 2
|
|
0.23482895 0.00000000 0.00000000 -0.01314145 0.02635045 0.00000000
|
|
0.00000000 0.01314145 0.24363637 0.00000000 0.00000000 0.01314145
|
|
0.02635045 0.00000000 0.00000000 -0.01314145 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.500000000 0.000000000 -0.500000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.00000000 0.01745809 0.01848134 0.00000000
|
|
0.00000000 -0.01745809 0.23142672 0.00000000 0.00000000 -0.01745809
|
|
0.01848134 0.00000000 0.00000000 0.01745809 0.21973877 0.00000000
|
|
1 2
|
|
-0.00000000 -0.10681967 -0.07534067 0.00000000 -0.00000000 0.07067367
|
|
-0.09220841 0.00000000 -0.00000000 -0.10834611 -0.09220841 0.00000000
|
|
0.00000000 0.07067367 -0.07534067 0.00000000 -0.00000000 -0.10681967
|
|
2 1
|
|
-0.00000000 0.10681967 -0.09220841 -0.00000000 -0.00000000 -0.07067367
|
|
-0.07534067 -0.00000000 -0.00000000 0.10834611 -0.07534067 0.00000000
|
|
0.00000000 -0.07067367 -0.09220841 -0.00000000 -0.00000000 0.10681967
|
|
2 2
|
|
0.23482895 0.00000000 0.00000000 0.01314145 0.02635045 0.00000000
|
|
0.00000000 -0.01314145 0.24363637 0.00000000 0.00000000 -0.01314145
|
|
0.02635045 0.00000000 0.00000000 0.01314145 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.000000000 -0.500000000 0.500000000 )
|
|
|
|
1 1
|
|
0.23142672 0.00000000 0.00000000 0.01745809 0.00000000 -0.01745809
|
|
0.00000000 -0.01745809 0.21973877 0.00000000 -0.01848134 0.00000000
|
|
0.00000000 0.01745809 -0.01848134 0.00000000 0.21973877 0.00000000
|
|
1 2
|
|
-0.10834611 -0.00000000 0.00000000 -0.09220841 -0.00000000 0.09220841
|
|
0.00000000 -0.07534067 -0.10681967 -0.00000000 -0.07067367 0.00000000
|
|
-0.00000000 0.07534067 -0.07067367 0.00000000 -0.10681967 -0.00000000
|
|
2 1
|
|
-0.10834611 0.00000000 0.00000000 0.07534067 -0.00000000 -0.07534067
|
|
0.00000000 0.09220841 -0.10681967 0.00000000 -0.07067367 -0.00000000
|
|
-0.00000000 -0.09220841 -0.07067367 -0.00000000 -0.10681967 0.00000000
|
|
2 2
|
|
0.24363637 0.00000000 0.00000000 0.01314145 0.00000000 -0.01314145
|
|
0.00000000 -0.01314145 0.23482895 0.00000000 -0.02635045 0.00000000
|
|
0.00000000 0.01314145 -0.02635045 0.00000000 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.500000000 -0.500000000 0.000000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 -0.01848134 0.00000000 0.00000000 0.01745809
|
|
-0.01848134 0.00000000 0.21973877 0.00000000 0.00000000 -0.01745809
|
|
0.00000000 -0.01745809 0.00000000 0.01745809 0.23142672 0.00000000
|
|
1 2
|
|
-0.10681967 -0.00000000 -0.07067367 0.00000000 0.00000000 0.07534067
|
|
-0.07067367 0.00000000 -0.10681967 -0.00000000 0.00000000 -0.07534067
|
|
-0.00000000 0.09220841 0.00000000 -0.09220841 -0.10834611 0.00000000
|
|
2 1
|
|
-0.10681967 0.00000000 -0.07067367 -0.00000000 -0.00000000 -0.09220841
|
|
-0.07067367 -0.00000000 -0.10681967 0.00000000 0.00000000 0.09220841
|
|
-0.00000000 -0.07534067 0.00000000 0.07534067 -0.10834611 -0.00000000
|
|
2 2
|
|
0.23482895 0.00000000 -0.02635045 0.00000000 0.00000000 0.01314145
|
|
-0.02635045 0.00000000 0.23482895 0.00000000 0.00000000 -0.01314145
|
|
0.00000000 -0.01314145 0.00000000 0.01314145 0.24363637 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.000000000 -0.500000000 -0.500000000 )
|
|
|
|
1 1
|
|
0.23142672 0.00000000 0.00000000 -0.01745809 0.00000000 -0.01745809
|
|
0.00000000 0.01745809 0.21973877 0.00000000 0.01848134 0.00000000
|
|
0.00000000 0.01745809 0.01848134 0.00000000 0.21973877 0.00000000
|
|
1 2
|
|
-0.00000000 -0.10834611 -0.09220841 0.00000000 -0.09220841 0.00000000
|
|
-0.07534067 0.00000000 0.00000000 -0.10681967 -0.00000000 0.07067367
|
|
-0.07534067 0.00000000 -0.00000000 0.07067367 0.00000000 -0.10681967
|
|
2 1
|
|
-0.00000000 0.10834611 -0.07534067 -0.00000000 -0.07534067 -0.00000000
|
|
-0.09220841 -0.00000000 0.00000000 0.10681967 -0.00000000 -0.07067367
|
|
-0.09220841 -0.00000000 -0.00000000 -0.07067367 0.00000000 0.10681967
|
|
2 2
|
|
0.24363637 0.00000000 0.00000000 -0.01314145 0.00000000 -0.01314145
|
|
0.00000000 0.01314145 0.23482895 0.00000000 0.02635045 0.00000000
|
|
0.00000000 0.01314145 0.02635045 0.00000000 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.500000000 0.000000000 0.500000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.00000000 -0.01745809 -0.01848134 0.00000000
|
|
0.00000000 0.01745809 0.23142672 0.00000000 0.00000000 -0.01745809
|
|
-0.01848134 0.00000000 0.00000000 0.01745809 0.21973877 0.00000000
|
|
1 2
|
|
-0.10681967 -0.00000000 0.00000000 -0.07534067 -0.07067367 0.00000000
|
|
0.00000000 -0.09220841 -0.10834611 0.00000000 0.00000000 0.09220841
|
|
-0.07067367 0.00000000 -0.00000000 0.07534067 -0.10681967 -0.00000000
|
|
2 1
|
|
-0.10681967 0.00000000 0.00000000 0.09220841 -0.07067367 -0.00000000
|
|
0.00000000 0.07534067 -0.10834611 0.00000000 -0.00000000 -0.07534067
|
|
-0.07067367 -0.00000000 0.00000000 -0.09220841 -0.10681967 0.00000000
|
|
2 2
|
|
0.23482895 0.00000000 0.00000000 -0.01314145 -0.02635045 0.00000000
|
|
0.00000000 0.01314145 0.24363637 0.00000000 0.00000000 -0.01314145
|
|
-0.02635045 0.00000000 0.00000000 0.01314145 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.500000000 0.500000000 0.000000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.01848134 0.00000000 0.00000000 -0.01745809
|
|
0.01848134 0.00000000 0.21973877 0.00000000 0.00000000 -0.01745809
|
|
0.00000000 0.01745809 0.00000000 0.01745809 0.23142672 0.00000000
|
|
1 2
|
|
-0.00000000 0.10681967 -0.00000000 -0.07067367 -0.07534067 -0.00000000
|
|
0.00000000 -0.07067367 -0.00000000 0.10681967 -0.07534067 -0.00000000
|
|
-0.09220841 -0.00000000 -0.09220841 -0.00000000 -0.00000000 0.10834611
|
|
2 1
|
|
-0.00000000 -0.10681967 -0.00000000 0.07067367 -0.09220841 0.00000000
|
|
0.00000000 0.07067367 -0.00000000 -0.10681967 -0.09220841 0.00000000
|
|
-0.07534067 0.00000000 -0.07534067 0.00000000 -0.00000000 -0.10834611
|
|
2 2
|
|
0.23482895 0.00000000 0.02635045 0.00000000 0.00000000 -0.01314145
|
|
0.02635045 0.00000000 0.23482895 0.00000000 0.00000000 -0.01314145
|
|
-0.00000000 0.01314145 0.00000000 0.01314145 0.24363637 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.500000000 -0.500000000 0.000000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.01848134 0.00000000 0.00000000 0.01745809
|
|
0.01848134 0.00000000 0.21973877 0.00000000 0.00000000 0.01745809
|
|
0.00000000 -0.01745809 0.00000000 -0.01745809 0.23142672 0.00000000
|
|
1 2
|
|
-0.00000000 -0.10681967 -0.00000000 0.07067367 -0.07534067 0.00000000
|
|
0.00000000 0.07067367 -0.00000000 -0.10681967 -0.07534067 0.00000000
|
|
-0.09220841 0.00000000 -0.09220841 0.00000000 -0.00000000 -0.10834611
|
|
2 1
|
|
-0.00000000 0.10681967 -0.00000000 -0.07067367 -0.09220841 -0.00000000
|
|
0.00000000 -0.07067367 -0.00000000 0.10681967 -0.09220841 -0.00000000
|
|
-0.07534067 -0.00000000 -0.07534067 -0.00000000 -0.00000000 0.10834611
|
|
2 2
|
|
0.23482895 0.00000000 0.02635045 0.00000000 0.00000000 0.01314145
|
|
0.02635045 0.00000000 0.23482895 0.00000000 0.00000000 0.01314145
|
|
-0.00000000 -0.01314145 0.00000000 -0.01314145 0.24363637 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( -0.500000000 0.500000000 0.000000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 -0.01848134 0.00000000 0.00000000 -0.01745809
|
|
-0.01848134 0.00000000 0.21973877 0.00000000 0.00000000 0.01745809
|
|
0.00000000 0.01745809 0.00000000 -0.01745809 0.23142672 0.00000000
|
|
1 2
|
|
-0.10681967 -0.00000000 -0.07067367 0.00000000 0.00000000 -0.07534067
|
|
-0.07067367 0.00000000 -0.10681967 -0.00000000 -0.00000000 0.07534067
|
|
0.00000000 -0.09220841 -0.00000000 0.09220841 -0.10834611 -0.00000000
|
|
2 1
|
|
-0.10681967 0.00000000 -0.07067367 -0.00000000 0.00000000 0.09220841
|
|
-0.07067367 -0.00000000 -0.10681967 0.00000000 -0.00000000 -0.09220841
|
|
0.00000000 0.07534067 0.00000000 -0.07534067 -0.10834611 -0.00000000
|
|
2 2
|
|
0.23482895 0.00000000 -0.02635045 0.00000000 0.00000000 -0.01314145
|
|
-0.02635045 0.00000000 0.23482895 0.00000000 0.00000000 0.01314145
|
|
0.00000000 0.01314145 0.00000000 -0.01314145 0.24363637 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.500000000 0.000000000 -0.500000000 )
|
|
|
|
1 1
|
|
0.21973877 0.00000000 0.00000000 0.01745809 -0.01848134 0.00000000
|
|
0.00000000 -0.01745809 0.23142672 0.00000000 0.00000000 0.01745809
|
|
-0.01848134 0.00000000 0.00000000 -0.01745809 0.21973877 0.00000000
|
|
1 2
|
|
-0.10681967 -0.00000000 -0.00000000 0.07534067 -0.07067367 0.00000000
|
|
0.00000000 0.09220841 -0.10834611 0.00000000 0.00000000 -0.09220841
|
|
-0.07067367 0.00000000 0.00000000 -0.07534067 -0.10681967 0.00000000
|
|
2 1
|
|
-0.10681967 0.00000000 0.00000000 -0.09220841 -0.07067367 0.00000000
|
|
-0.00000000 -0.07534067 -0.10834611 0.00000000 0.00000000 0.07534067
|
|
-0.07067367 -0.00000000 0.00000000 0.09220841 -0.10681967 0.00000000
|
|
2 2
|
|
0.23482895 0.00000000 0.00000000 0.01314145 -0.02635045 0.00000000
|
|
0.00000000 -0.01314145 0.24363637 0.00000000 0.00000000 0.01314145
|
|
-0.02635045 0.00000000 0.00000000 -0.01314145 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.000000000 0.500000000 0.500000000 )
|
|
|
|
1 1
|
|
0.23142672 0.00000000 0.00000000 0.01745809 0.00000000 0.01745809
|
|
0.00000000 -0.01745809 0.21973877 0.00000000 0.01848134 0.00000000
|
|
0.00000000 -0.01745809 0.01848134 0.00000000 0.21973877 0.00000000
|
|
1 2
|
|
-0.00000000 0.10834611 -0.09220841 0.00000000 -0.09220841 -0.00000000
|
|
-0.07534067 0.00000000 0.00000000 0.10681967 -0.00000000 -0.07067367
|
|
-0.07534067 0.00000000 -0.00000000 -0.07067367 0.00000000 0.10681967
|
|
2 1
|
|
-0.00000000 -0.10834611 -0.07534067 0.00000000 -0.07534067 0.00000000
|
|
-0.09220841 0.00000000 0.00000000 -0.10681967 -0.00000000 0.07067367
|
|
-0.09220841 0.00000000 -0.00000000 0.07067367 0.00000000 -0.10681967
|
|
2 2
|
|
0.24363637 0.00000000 0.00000000 0.01314145 0.00000000 0.01314145
|
|
0.00000000 -0.01314145 0.23482895 0.00000000 0.02635045 0.00000000
|
|
-0.00000000 -0.01314145 0.02635045 0.00000000 0.23482895 0.00000000
|
|
|
|
Dynamical Matrix in cartesian axes
|
|
|
|
q = ( 0.000000000 0.500000000 -0.500000000 )
|
|
|
|
1 1
|
|
0.23142672 0.00000000 0.00000000 -0.01745809 0.00000000 0.01745809
|
|
0.00000000 0.01745809 0.21973877 0.00000000 -0.01848134 0.00000000
|
|
0.00000000 -0.01745809 -0.01848134 0.00000000 0.21973877 0.00000000
|
|
1 2
|
|
-0.10834611 -0.00000000 -0.00000000 0.09220841 0.00000000 -0.09220841
|
|
-0.00000000 0.07534067 -0.10681967 -0.00000000 -0.07067367 0.00000000
|
|
0.00000000 -0.07534067 -0.07067367 0.00000000 -0.10681967 -0.00000000
|
|
2 1
|
|
-0.10834611 0.00000000 -0.00000000 -0.07534067 0.00000000 0.07534067
|
|
-0.00000000 -0.09220841 -0.10681967 0.00000000 -0.07067367 -0.00000000
|
|
0.00000000 0.09220841 -0.07067367 -0.00000000 -0.10681967 0.00000000
|
|
2 2
|
|
0.24363637 0.00000000 0.00000000 -0.01314145 0.00000000 0.01314145
|
|
0.00000000 0.01314145 0.23482895 0.00000000 -0.02635045 0.00000000
|
|
0.00000000 -0.01314145 -0.02635045 0.00000000 0.23482895 0.00000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.514962 [THz] = 83.890086 [cm-1]
|
|
( -0.000000 0.486949 0.000000 0.000000 -0.000000 -0.486949 )
|
|
( -0.512719 0.000000 -0.000000 0.000000 0.512719 0.000000 )
|
|
freq ( 2) = 3.826519 [THz] = 127.638919 [cm-1]
|
|
( -0.000000 -0.246283 -0.605101 0.000000 -0.000000 -0.246283 )
|
|
( -0.228046 0.000000 -0.000000 -0.639165 -0.228046 0.000000 )
|
|
freq ( 3) = 5.424240 [THz] = 180.933178 [cm-1]
|
|
( 0.000000 -0.268838 0.285240 0.000000 0.000000 -0.268838 )
|
|
( 0.548845 0.000000 0.000000 -0.414280 0.548845 0.000000 )
|
|
freq ( 4) = 10.719166 [THz] = 357.552875 [cm-1]
|
|
( 0.000000 0.653450 0.273218 -0.000000 0.000000 0.653450 )
|
|
( -0.010949 0.000000 -0.000000 -0.266679 -0.010949 0.000000 )
|
|
freq ( 5) = 10.737649 [THz] = 358.169410 [cm-1]
|
|
( 0.000000 -0.669057 -0.000000 -0.000000 0.000000 0.669057 )
|
|
( -0.228829 0.000000 -0.000000 0.000000 0.228829 0.000000 )
|
|
freq ( 6) = 11.302704 [THz] = 377.017617 [cm-1]
|
|
( -0.000000 0.257440 -0.892621 0.000000 -0.000000 0.257440 )
|
|
( 0.170824 -0.000000 0.000000 0.110976 0.170824 0.000000 )
|
|
**************************************************************************
|