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 = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.23202843 0.00000000 -0.02547048 0.00000000 0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000 -0.02547048 0.00000000 0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000 1 2 -0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 2 1 -0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 2 2 0.23114209 0.00000000 -0.02106432 0.00000000 0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 0.00000000 -0.02106432 0.00000000 0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.23202843 -0.00000000 -0.02547048 -0.00000000 0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000 -0.02547048 -0.00000000 0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000 1 2 -0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 2 1 -0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 2 2 0.23114209 -0.00000000 -0.02106432 -0.00000000 0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -0.00000000 -0.02106432 -0.00000000 0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.23202843 0.00000000 0.02547048 0.00000000 0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000 0.02547048 0.00000000 0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000 1 2 -0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645 2 1 -0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645 2 2 0.23114209 0.00000000 0.02106432 0.00000000 0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 0.00000000 0.02106432 0.00000000 0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23202843 -0.00000000 0.02547048 -0.00000000 0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000 0.02547048 -0.00000000 0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000 1 2 -0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.04600710 0.02947019 -0.05849062 -0.16508645 2 1 -0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.05849062 0.16508645 2 2 0.23114209 -0.00000000 0.02106432 -0.00000000 0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -0.00000000 0.02106432 -0.00000000 0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23202843 0.00000000 -0.02547048 0.00000000 -0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000 0.02547048 0.00000000 -0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000 1 2 -0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062 2 1 -0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062 2 2 0.23114209 0.00000000 -0.02106432 0.00000000 -0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 0.00000000 0.02106432 0.00000000 -0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.23202843 -0.00000000 -0.02547048 -0.00000000 -0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000 0.02547048 -0.00000000 -0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000 1 2 -0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062 2 1 -0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062 2 2 0.23114209 -0.00000000 -0.02106432 -0.00000000 -0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -0.00000000 0.02106432 -0.00000000 -0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.23202843 0.00000000 0.02547048 0.00000000 -0.02547048 0.00000000 0.02547048 0.00000000 0.23202843 0.00000000 -0.02547048 0.00000000 -0.02547048 0.00000000 -0.02547048 0.00000000 0.23202843 0.00000000 1 2 -0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 2 1 -0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 2 2 0.23114209 0.00000000 0.02106432 0.00000000 -0.02106432 0.00000000 0.02106432 0.00000000 0.23114209 0.00000000 -0.02106432 0.00000000 -0.02106432 0.00000000 -0.02106432 0.00000000 0.23114209 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.23202843 -0.00000000 0.02547048 -0.00000000 -0.02547048 -0.00000000 0.02547048 -0.00000000 0.23202843 -0.00000000 -0.02547048 -0.00000000 -0.02547048 -0.00000000 -0.02547048 -0.00000000 0.23202843 -0.00000000 1 2 -0.16508645 0.05849062 0.02947019 0.04600710 -0.02947019 -0.04600710 0.02947019 0.04600710 -0.16508645 0.05849062 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.02947019 -0.04600710 -0.16508645 0.05849062 2 1 -0.16508645 -0.05849062 0.02947019 -0.04600710 -0.02947019 0.04600710 0.02947019 -0.04600710 -0.16508645 -0.05849062 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.02947019 0.04600710 -0.16508645 -0.05849062 2 2 0.23114209 -0.00000000 0.02106432 -0.00000000 -0.02106432 -0.00000000 0.02106432 -0.00000000 0.23114209 -0.00000000 -0.02106432 -0.00000000 -0.02106432 -0.00000000 -0.02106432 -0.00000000 0.23114209 -0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 1.761219 [THz] = 58.747948 [cm-1] ( -0.179057 -0.449941 0.067311 -0.434134 0.246367 0.015808 ) ( -0.212347 -0.447772 0.040294 -0.447772 0.252640 0.000000 ) freq ( 2) = 1.761219 [THz] = 58.747948 [cm-1] ( -0.229902 0.195640 0.283524 0.228583 0.513426 0.032943 ) ( -0.221970 0.214863 0.304529 0.214863 0.526499 0.000000 ) freq ( 3) = 4.534095 [THz] = 151.241131 [cm-1] ( 0.204577 0.290070 -0.204577 -0.290070 0.204577 0.290070 ) ( 0.455347 -0.000000 -0.455347 0.000000 0.455347 0.000000 ) freq ( 4) = 11.004845 [THz] = 367.082131 [cm-1] ( 0.300777 0.119844 -0.454718 0.071368 -0.755494 -0.048475 ) ( -0.108326 -0.035309 0.158078 -0.035309 0.266404 0.000000 ) freq ( 5) = 11.004845 [THz] = 367.082131 [cm-1] ( 0.481863 -0.506150 0.340426 -0.515225 -0.141437 -0.009075 ) ( -0.157814 0.188605 -0.107940 0.188605 0.049874 0.000000 ) freq ( 6) = 12.136604 [THz] = 404.833528 [cm-1] ( -0.320371 -0.454254 0.320371 0.454254 -0.320371 -0.454254 ) ( 0.156042 -0.000000 -0.156042 -0.000000 0.156042 0.000000 ) **************************************************************************