.Version 7.10.4 of ANADDB .(MPI version, prepared for a x86_64_linux_intel12.1 computer) .Copyright (C) 1998-2014 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Sun 28 Aug 2016. - ( at 20h24 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : eivec 4 asr 1 chneut 1 Interatomic Force Constants Inputs : dipdip 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 4 4 3 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 157 qph1l 5.00000000E-01 5.00000000E-01 -5.00000000E-01 1.000E+00 4.82142857E-01 4.82142857E-01 -4.82142857E-01 1.000E+00 4.64285714E-01 4.64285714E-01 -4.64285714E-01 1.000E+00 4.46428571E-01 4.46428571E-01 -4.46428571E-01 1.000E+00 4.28571429E-01 4.28571429E-01 -4.28571429E-01 1.000E+00 4.10714286E-01 4.10714286E-01 -4.10714286E-01 1.000E+00 3.92857143E-01 3.92857143E-01 -3.92857143E-01 1.000E+00 3.75000000E-01 3.75000000E-01 -3.75000000E-01 1.000E+00 3.57142857E-01 3.57142857E-01 -3.57142857E-01 1.000E+00 3.39285714E-01 3.39285714E-01 -3.39285714E-01 1.000E+00 3.21428571E-01 3.21428571E-01 -3.21428571E-01 1.000E+00 3.03571429E-01 3.03571429E-01 -3.03571429E-01 1.000E+00 2.85714286E-01 2.85714286E-01 -2.85714286E-01 1.000E+00 2.67857143E-01 2.67857143E-01 -2.67857143E-01 1.000E+00 2.50000000E-01 2.50000000E-01 -2.50000000E-01 1.000E+00 2.32142857E-01 2.32142857E-01 -2.32142857E-01 1.000E+00 2.14285714E-01 2.14285714E-01 -2.14285714E-01 1.000E+00 1.96428571E-01 1.96428571E-01 -1.96428571E-01 1.000E+00 1.78571429E-01 1.78571429E-01 -1.78571429E-01 1.000E+00 1.60714286E-01 1.60714286E-01 -1.60714286E-01 1.000E+00 1.42857143E-01 1.42857143E-01 -1.42857143E-01 1.000E+00 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.000E+00 1.07142857E-01 1.07142857E-01 -1.07142857E-01 1.000E+00 8.92857143E-02 8.92857143E-02 -8.92857143E-02 1.000E+00 7.14285714E-02 7.14285714E-02 -7.14285714E-02 1.000E+00 5.35714286E-02 5.35714286E-02 -5.35714286E-02 1.000E+00 3.57142857E-02 3.57142857E-02 -3.57142857E-02 1.000E+00 1.78571429E-02 1.78571429E-02 -1.78571429E-02 1.000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 3.75000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 6.25000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 7.50000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 8.75000000E-02 1.000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.12500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.37500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.50000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.62500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.75000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 1.87500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.12500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.25000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.37500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.62500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.75000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 2.87500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.12500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.25000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.37500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.50000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.62500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.75000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 3.87500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.00000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.12500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.25000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.37500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.50000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.62500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.75000000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 4.87500000E-01 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 1.78571429E-02 1.78571429E-02 4.82142857E-01 1.000E+00 3.57142857E-02 3.57142857E-02 4.64285714E-01 1.000E+00 5.35714286E-02 5.35714286E-02 4.46428571E-01 1.000E+00 7.14285714E-02 7.14285714E-02 4.28571429E-01 1.000E+00 8.92857143E-02 8.92857143E-02 4.10714286E-01 1.000E+00 1.07142857E-01 1.07142857E-01 3.92857143E-01 1.000E+00 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.000E+00 1.42857143E-01 1.42857143E-01 3.57142857E-01 1.000E+00 1.60714286E-01 1.60714286E-01 3.39285714E-01 1.000E+00 1.78571429E-01 1.78571429E-01 3.21428571E-01 1.000E+00 1.96428571E-01 1.96428571E-01 3.03571429E-01 1.000E+00 2.14285714E-01 2.14285714E-01 2.85714286E-01 1.000E+00 2.32142857E-01 2.32142857E-01 2.67857143E-01 1.000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00 2.44047619E-01 2.44047619E-01 2.44047619E-01 1.000E+00 2.38095238E-01 2.38095238E-01 2.38095238E-01 1.000E+00 2.32142857E-01 2.32142857E-01 2.32142857E-01 1.000E+00 2.26190476E-01 2.26190476E-01 2.26190476E-01 1.000E+00 2.20238095E-01 2.20238095E-01 2.20238095E-01 1.000E+00 2.14285714E-01 2.14285714E-01 2.14285714E-01 1.000E+00 2.08333333E-01 2.08333333E-01 2.08333333E-01 1.000E+00 2.02380952E-01 2.02380952E-01 2.02380952E-01 1.000E+00 1.96428571E-01 1.96428571E-01 1.96428571E-01 1.000E+00 1.90476190E-01 1.90476190E-01 1.90476190E-01 1.000E+00 1.84523810E-01 1.84523810E-01 1.84523810E-01 1.000E+00 1.78571429E-01 1.78571429E-01 1.78571429E-01 1.000E+00 1.72619048E-01 1.72619048E-01 1.72619048E-01 1.000E+00 1.66666667E-01 1.66666667E-01 1.66666667E-01 1.000E+00 1.60714286E-01 1.60714286E-01 1.60714286E-01 1.000E+00 1.54761905E-01 1.54761905E-01 1.54761905E-01 1.000E+00 1.48809524E-01 1.48809524E-01 1.48809524E-01 1.000E+00 1.42857143E-01 1.42857143E-01 1.42857143E-01 1.000E+00 1.36904762E-01 1.36904762E-01 1.36904762E-01 1.000E+00 1.30952381E-01 1.30952381E-01 1.30952381E-01 1.000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00 1.19047619E-01 1.19047619E-01 1.19047619E-01 1.000E+00 1.13095238E-01 1.13095238E-01 1.13095238E-01 1.000E+00 1.07142857E-01 1.07142857E-01 1.07142857E-01 1.000E+00 1.01190476E-01 1.01190476E-01 1.01190476E-01 1.000E+00 9.52380952E-02 9.52380952E-02 9.52380952E-02 1.000E+00 8.92857143E-02 8.92857143E-02 8.92857143E-02 1.000E+00 8.33333333E-02 8.33333333E-02 8.33333333E-02 1.000E+00 7.73809524E-02 7.73809524E-02 7.73809524E-02 1.000E+00 7.14285714E-02 7.14285714E-02 7.14285714E-02 1.000E+00 6.54761905E-02 6.54761905E-02 6.54761905E-02 1.000E+00 5.95238095E-02 5.95238095E-02 5.95238095E-02 1.000E+00 5.35714286E-02 5.35714286E-02 5.35714286E-02 1.000E+00 4.76190476E-02 4.76190476E-02 4.76190476E-02 1.000E+00 4.16666667E-02 4.16666667E-02 4.16666667E-02 1.000E+00 3.57142857E-02 3.57142857E-02 3.57142857E-02 1.000E+00 2.97619048E-02 2.97619048E-02 2.97619048E-02 1.000E+00 2.38095238E-02 2.38095238E-02 2.38095238E-02 1.000E+00 1.78571429E-02 1.78571429E-02 1.78571429E-02 1.000E+00 1.19047619E-02 1.19047619E-02 1.19047619E-02 1.000E+00 5.95238095E-03 5.95238095E-03 5.95238095E-03 1.000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 1.56250000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 3.12500000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 4.68750000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 6.25000000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 7.81250000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 9.37500000E-02 0.00000000E+00 1.000E+00 0.00000000E+00 1.09375000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 1.40625000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 1.56250000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 1.71875000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 1.87500000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.03125000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.18750000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.34375000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.65625000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.81250000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 2.96875000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.12500000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.28125000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.43750000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.59375000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 3.90625000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.06250000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.21875000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.37500000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.53125000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.68750000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 4.84375000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00 Second list of wavevector (cart. coord.) : nph2l 1 qph2l 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.094 and twall 0.211 sec Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -4.9851811 4.9851811 10.7440025 G(1)= 0.0000000 0.1002973 0.0465376 R(2)= 4.9851811 -4.9851811 10.7440025 G(2)= 0.1002973 0.0000000 0.0465376 R(3)= 4.9851811 4.9851811-10.7440025 G(3)= 0.1002973 0.1002973 0.0000000 Unit cell volume ucvol= 1.0680411E+03 bohr^3 Angles (23,13,12)= 1.34347980E+02 1.34347980E+02 6.65449974E+01 degrees Now the whole DDB is in central memory ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 0.001454 0.000000 1 2 -0.000220 0.000000 1 3 0.000000 0.000000 2 1 0.000220 0.000000 2 2 0.001454 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 -0.000551 0.000000 Effective charge tensors after imposition of the charge neutrality, and eventual restriction to some part : atom displacement 1 1 2.965494E+00 1.762641E-01 -5.551115E-16 1 2 -1.762641E-01 2.965494E+00 -2.775558E-16 1 3 -2.127928E-16 1.017704E-16 2.677775E+00 2 1 4.120368E+00 -2.624372E-01 -7.771561E-16 2 2 2.624372E-01 4.120368E+00 5.551114E-17 2 3 -2.683039E-16 2.405483E-16 4.707396E+00 3 1 -1.984226E+00 -5.992437E-01 -7.512605E-01 3 2 -6.423303E-01 -1.558704E+00 -4.706887E-01 3 3 -6.223312E-01 -6.299358E-01 -1.846293E+00 4 1 -1.984226E+00 -5.992437E-01 7.512605E-01 4 2 -6.423303E-01 -1.558704E+00 4.706887E-01 4 3 6.223312E-01 6.299358E-01 -1.846293E+00 5 1 2.965494E+00 1.762641E-01 -5.551115E-16 5 2 -1.762641E-01 2.965494E+00 -2.775558E-16 5 3 -2.127928E-16 1.017704E-16 2.677775E+00 6 1 4.120368E+00 -2.624372E-01 -7.771561E-16 6 2 2.624372E-01 4.120368E+00 5.551114E-17 6 3 -2.683039E-16 2.405483E-16 4.707396E+00 7 1 -1.558704E+00 6.423303E-01 4.706887E-01 7 2 5.992437E-01 -1.984226E+00 -7.512605E-01 7 3 6.299358E-01 -6.223312E-01 -1.846293E+00 8 1 -1.558704E+00 6.423303E-01 -4.706887E-01 8 2 5.992437E-01 -1.984226E+00 7.512605E-01 8 3 -6.299358E-01 6.223312E-01 -1.846293E+00 9 1 -1.984226E+00 -5.992437E-01 -7.512605E-01 9 2 -6.423303E-01 -1.558704E+00 -4.706887E-01 9 3 -6.223312E-01 -6.299358E-01 -1.846293E+00 10 1 -1.984226E+00 -5.992437E-01 7.512605E-01 10 2 -6.423303E-01 -1.558704E+00 4.706887E-01 10 3 6.223312E-01 6.299358E-01 -1.846293E+00 11 1 -1.558704E+00 6.423303E-01 4.706887E-01 11 2 5.992437E-01 -1.984226E+00 -7.512605E-01 11 3 6.299358E-01 -6.223312E-01 -1.846293E+00 12 1 -1.558704E+00 6.423303E-01 -4.706887E-01 12 2 5.992437E-01 -1.984226E+00 7.512605E-01 12 3 -6.299358E-01 6.223312E-01 -1.846293E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.178 and twall 0.312 sec Homogeneous q point set in the B.Z. Grid q points : 48 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 4) -2.50000000E-01 0.00000000E+00 0.00000000E+00 5) 0.00000000E+00 2.50000000E-01 0.00000000E+00 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 2.50000000E-01 5.00000000E-01 0.00000000E+00 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 12) -2.50000000E-01 5.00000000E-01 0.00000000E+00 13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00 15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00 16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 17) 0.00000000E+00 0.00000000E+00 3.33333333E-01 18) 2.50000000E-01 0.00000000E+00 3.33333333E-01 19) 5.00000000E-01 0.00000000E+00 3.33333333E-01 20) -2.50000000E-01 0.00000000E+00 3.33333333E-01 21) 0.00000000E+00 2.50000000E-01 3.33333333E-01 22) 2.50000000E-01 2.50000000E-01 3.33333333E-01 23) 5.00000000E-01 2.50000000E-01 3.33333333E-01 24) -2.50000000E-01 2.50000000E-01 3.33333333E-01 25) 0.00000000E+00 5.00000000E-01 3.33333333E-01 26) 2.50000000E-01 5.00000000E-01 3.33333333E-01 27) 5.00000000E-01 5.00000000E-01 3.33333333E-01 28) -2.50000000E-01 5.00000000E-01 3.33333333E-01 29) 0.00000000E+00 -2.50000000E-01 3.33333333E-01 30) 2.50000000E-01 -2.50000000E-01 3.33333333E-01 31) 5.00000000E-01 -2.50000000E-01 3.33333333E-01 32) -2.50000000E-01 -2.50000000E-01 3.33333333E-01 33) 0.00000000E+00 0.00000000E+00 -3.33333333E-01 34) 2.50000000E-01 0.00000000E+00 -3.33333333E-01 35) 5.00000000E-01 0.00000000E+00 -3.33333333E-01 36) -2.50000000E-01 0.00000000E+00 -3.33333333E-01 37) 0.00000000E+00 2.50000000E-01 -3.33333333E-01 38) 2.50000000E-01 2.50000000E-01 -3.33333333E-01 39) 5.00000000E-01 2.50000000E-01 -3.33333333E-01 40) -2.50000000E-01 2.50000000E-01 -3.33333333E-01 41) 0.00000000E+00 5.00000000E-01 -3.33333333E-01 42) 2.50000000E-01 5.00000000E-01 -3.33333333E-01 43) 5.00000000E-01 5.00000000E-01 -3.33333333E-01 44) -2.50000000E-01 5.00000000E-01 -3.33333333E-01 45) 0.00000000E+00 -2.50000000E-01 -3.33333333E-01 46) 2.50000000E-01 -2.50000000E-01 -3.33333333E-01 47) 5.00000000E-01 -2.50000000E-01 -3.33333333E-01 48) -2.50000000E-01 -2.50000000E-01 -3.33333333E-01 The interatomic forces have been obtained ================================================================================ Treat the first list of vectors -begin at tcpu 1.221 and twall 1.465 sec Phonon wavevector (reduced coordinates) : 0.50000 0.50000 -0.50000 Phonon energies in Hartree : 2.062783E-04 2.118115E-04 3.096569E-04 3.219032E-04 3.233604E-04 3.322237E-04 4.742857E-04 4.918179E-04 5.812764E-04 5.870714E-04 6.014190E-04 6.187919E-04 6.816273E-04 6.994389E-04 8.543400E-04 8.561121E-04 8.758796E-04 9.087372E-04 1.438629E-03 1.439765E-03 1.459520E-03 1.469672E-03 1.612204E-03 1.612651E-03 1.731359E-03 1.743846E-03 1.829054E-03 1.830907E-03 3.377220E-03 3.395490E-03 3.488609E-03 3.505433E-03 3.731891E-03 3.747085E-03 3.991749E-03 4.007756E-03 Phonon frequencies in cm-1 : - 4.527286E+01 4.648725E+01 6.796184E+01 7.064958E+01 7.096940E+01 - 7.291466E+01 1.040937E+02 1.079415E+02 1.275754E+02 1.288473E+02 - 1.319962E+02 1.358091E+02 1.495999E+02 1.535091E+02 1.875060E+02 - 1.878949E+02 1.922333E+02 1.994448E+02 3.157425E+02 3.159919E+02 - 3.203277E+02 3.225558E+02 3.538380E+02 3.539360E+02 3.799894E+02 - 3.827300E+02 4.014309E+02 4.018377E+02 7.412140E+02 7.452239E+02 - 7.656611E+02 7.693535E+02 8.190555E+02 8.223900E+02 8.760877E+02 - 8.796008E+02 Phonon wavevector (reduced coordinates) : 0.48214 0.48214 -0.48214 Phonon energies in Hartree : 2.055557E-04 2.113529E-04 3.108414E-04 3.212639E-04 3.241391E-04 3.325612E-04 4.746542E-04 4.917230E-04 5.814903E-04 5.867370E-04 6.012350E-04 6.181563E-04 6.814462E-04 6.984737E-04 8.550220E-04 8.569604E-04 8.756507E-04 9.102052E-04 1.438319E-03 1.439427E-03 1.455089E-03 1.473469E-03 1.608161E-03 1.616190E-03 1.731560E-03 1.743634E-03 1.829287E-03 1.831225E-03 3.377630E-03 3.395384E-03 3.488768E-03 3.505121E-03 3.730113E-03 3.748995E-03 3.992044E-03 4.007553E-03 Phonon frequencies in cm-1 : - 4.511427E+01 4.638661E+01 6.822180E+01 7.050927E+01 7.114031E+01 - 7.298874E+01 1.041746E+02 1.079207E+02 1.276224E+02 1.287739E+02 - 1.319558E+02 1.356696E+02 1.495601E+02 1.532973E+02 1.876556E+02 - 1.880811E+02 1.921831E+02 1.997670E+02 3.156745E+02 3.159178E+02 - 3.193552E+02 3.233891E+02 3.529504E+02 3.547127E+02 3.800334E+02 - 3.826835E+02 4.014821E+02 4.019073E+02 7.413040E+02 7.452006E+02 - 7.656960E+02 7.692851E+02 8.186651E+02 8.228092E+02 8.761523E+02 - 8.795562E+02 Phonon wavevector (reduced coordinates) : 0.46429 0.46429 -0.46429 Phonon energies in Hartree : 2.036048E-04 2.098561E-04 3.142860E-04 3.194684E-04 3.264870E-04 3.333941E-04 4.757358E-04 4.914533E-04 5.820793E-04 5.857118E-04 6.008576E-04 6.162171E-04 6.808931E-04 6.957014E-04 8.571324E-04 8.594040E-04 8.750883E-04 9.143658E-04 1.437386E-03 1.438422E-03 1.447314E-03 1.479365E-03 1.603276E-03 1.619596E-03 1.732131E-03 1.743035E-03 1.829952E-03 1.832183E-03 3.378819E-03 3.395075E-03 3.489233E-03 3.504219E-03 3.726073E-03 3.753390E-03 3.992886E-03 4.006975E-03 Phonon frequencies in cm-1 : - 4.468609E+01 4.605808E+01 6.897781E+01 7.011521E+01 7.165561E+01 - 7.317154E+01 1.044119E+02 1.078615E+02 1.277516E+02 1.285489E+02 - 1.318730E+02 1.352440E+02 1.494388E+02 1.526888E+02 1.881188E+02 - 1.886174E+02 1.920597E+02 2.006801E+02 3.154699E+02 3.156971E+02 - 3.176486E+02 3.246832E+02 3.518785E+02 3.554602E+02 3.801588E+02 - 3.825520E+02 4.016281E+02 4.021176E+02 7.415651E+02 7.451329E+02 - 7.657982E+02 7.690872E+02 8.177785E+02 8.237740E+02 8.763372E+02 - 8.794293E+02 Phonon wavevector (reduced coordinates) : 0.44643 0.44643 -0.44643 Phonon energies in Hartree : 2.008103E-04 2.071898E-04 3.168226E-04 3.197618E-04 3.301302E-04 3.344862E-04 4.774518E-04 4.910535E-04 5.827170E-04 5.841928E-04 6.005958E-04 6.130402E-04 6.799010E-04 6.914539E-04 8.607808E-04 8.631921E-04 8.744599E-04 9.206687E-04 1.435736E-03 1.436765E-03 1.438838E-03 1.484868E-03 1.597697E-03 1.622832E-03 1.732987E-03 1.742146E-03 1.830976E-03 1.833776E-03 3.380671E-03 3.394600E-03 3.489963E-03 3.502823E-03 3.721039E-03 3.758905E-03 3.994156E-03 4.006114E-03 Phonon frequencies in cm-1 : - 4.407277E+01 4.547291E+01 6.953452E+01 7.017961E+01 7.245520E+01 - 7.341124E+01 1.047886E+02 1.077738E+02 1.278916E+02 1.282155E+02 - 1.318155E+02 1.345468E+02 1.492210E+02 1.517566E+02 1.889195E+02 - 1.894488E+02 1.919218E+02 2.020634E+02 3.151076E+02 3.153336E+02 - 3.157884E+02 3.258907E+02 3.506539E+02 3.561704E+02 3.803466E+02 - 3.823569E+02 4.018528E+02 4.024673E+02 7.419715E+02 7.450286E+02 - 7.659584E+02 7.687808E+02 8.166737E+02 8.249844E+02 8.766159E+02 - 8.792403E+02 Phonon wavevector (reduced coordinates) : 0.42857 0.42857 -0.42857 Phonon energies in Hartree : 1.974303E-04 2.034123E-04 3.137454E-04 3.266069E-04 3.346408E-04 3.358786E-04 4.796575E-04 4.905968E-04 5.811895E-04 5.843809E-04 6.003864E-04 6.091706E-04 6.783006E-04 6.861802E-04 8.659642E-04 8.678058E-04 8.742905E-04 9.285245E-04 1.429452E-03 1.434032E-03 1.434510E-03 1.489572E-03 1.591420E-03 1.626070E-03 1.734002E-03 1.741103E-03 1.832300E-03 1.835954E-03 3.383003E-03 3.394032E-03 3.490865E-03 3.501075E-03 3.715395E-03 3.765025E-03 3.995655E-03 4.005119E-03 Phonon frequencies in cm-1 : - 4.333094E+01 4.464384E+01 6.885915E+01 7.168193E+01 7.344517E+01 - 7.371683E+01 1.052727E+02 1.076735E+02 1.275563E+02 1.282568E+02 - 1.317696E+02 1.336975E+02 1.488698E+02 1.505991E+02 1.900572E+02 - 1.904614E+02 1.918846E+02 2.037876E+02 3.137284E+02 3.147337E+02 - 3.148386E+02 3.269234E+02 3.492762E+02 3.568811E+02 3.805696E+02 - 3.821278E+02 4.021434E+02 4.029454E+02 7.424833E+02 7.449039E+02 - 7.661563E+02 7.683971E+02 8.154349E+02 8.263274E+02 8.769449E+02 - 8.790219E+02 Phonon wavevector (reduced coordinates) : 0.41071 0.41071 -0.41071 Phonon energies in Hartree : 1.935486E-04 1.986977E-04 3.101801E-04 3.343627E-04 3.371797E-04 3.401892E-04 4.821492E-04 4.901866E-04 5.785201E-04 5.853821E-04 5.990939E-04 6.062435E-04 6.758693E-04 6.803473E-04 8.700718E-04 8.732797E-04 8.770409E-04 9.374182E-04 1.420340E-03 1.431348E-03 1.431672E-03 1.493324E-03 1.584504E-03 1.629468E-03 1.735038E-03 1.740044E-03 1.833891E-03 1.838629E-03 3.385589E-03 3.393495E-03 3.491780E-03 3.499141E-03 3.709272E-03 3.771498E-03 3.997097E-03 4.004210E-03 Phonon frequencies in cm-1 : - 4.247901E+01 4.360911E+01 6.807667E+01 7.338413E+01 7.400239E+01 - 7.466290E+01 1.058195E+02 1.075835E+02 1.269705E+02 1.284765E+02 - 1.314859E+02 1.330551E+02 1.483362E+02 1.493190E+02 1.909587E+02 - 1.916627E+02 1.924882E+02 2.057395E+02 3.117286E+02 3.141446E+02 - 3.142156E+02 3.277467E+02 3.477585E+02 3.576268E+02 3.807968E+02 - 3.818956E+02 4.024926E+02 4.035325E+02 7.430509E+02 7.447862E+02 - 7.663572E+02 7.679727E+02 8.140911E+02 8.277482E+02 8.772614E+02 - 8.788226E+02 Phonon wavevector (reduced coordinates) : 0.39286 0.39286 -0.39286 Phonon energies in Hartree : 1.891103E-04 1.932191E-04 3.060513E-04 3.390715E-04 3.424693E-04 3.459401E-04 4.846942E-04 4.899595E-04 5.758143E-04 5.862509E-04 5.957905E-04 6.056657E-04 6.724469E-04 6.743600E-04 8.699856E-04 8.815367E-04 8.837372E-04 9.469341E-04 1.411123E-03 1.428207E-03 1.428320E-03 1.496021E-03 1.577060E-03 1.633150E-03 1.735960E-03 1.739093E-03 1.835734E-03 1.841699E-03 3.388186E-03 3.393162E-03 3.492489E-03 3.497189E-03 3.702789E-03 3.778135E-03 3.998073E-03 4.003720E-03 Phonon frequencies in cm-1 : - 4.150492E+01 4.240668E+01 6.717049E+01 7.441759E+01 7.516332E+01 - 7.592508E+01 1.063781E+02 1.075337E+02 1.263766E+02 1.286672E+02 - 1.307609E+02 1.329283E+02 1.475850E+02 1.480049E+02 1.909398E+02 - 1.934749E+02 1.939579E+02 2.078280E+02 3.097056E+02 3.134553E+02 - 3.134801E+02 3.283386E+02 3.461247E+02 3.584350E+02 3.809991E+02 - 3.816868E+02 4.028970E+02 4.042062E+02 7.436208E+02 7.447131E+02 - 7.665127E+02 7.675442E+02 8.126682E+02 8.292047E+02 8.774757E+02 - 8.787149E+02 Phonon wavevector (reduced coordinates) : 0.37500 0.37500 -0.37500 Phonon energies in Hartree : 1.839689E-04 1.870873E-04 3.011298E-04 3.412687E-04 3.504807E-04 3.520374E-04 4.870673E-04 4.900882E-04 5.734146E-04 5.867423E-04 5.923180E-04 6.060175E-04 6.680232E-04 6.685034E-04 8.691140E-04 8.911605E-04 8.922081E-04 9.567643E-04 1.401950E-03 1.424464E-03 1.424623E-03 1.497592E-03 1.569223E-03 1.637203E-03 1.736659E-03 1.738337E-03 1.837820E-03 1.845063E-03 3.390557E-03 3.393239E-03 3.492736E-03 3.495360E-03 3.696106E-03 3.784765E-03 3.998211E-03 4.003935E-03 Phonon frequencies in cm-1 : - 4.037650E+01 4.106091E+01 6.609035E+01 7.489983E+01 7.692163E+01 - 7.726327E+01 1.068989E+02 1.075619E+02 1.258500E+02 1.287750E+02 - 1.299988E+02 1.330055E+02 1.466141E+02 1.467195E+02 1.907485E+02 - 1.955871E+02 1.958170E+02 2.099855E+02 3.076925E+02 3.126337E+02 - 3.126685E+02 3.286835E+02 3.444047E+02 3.593245E+02 3.811525E+02 - 3.815209E+02 4.033549E+02 4.049444E+02 7.441412E+02 7.447300E+02 - 7.665670E+02 7.671429E+02 8.112014E+02 8.306598E+02 8.775060E+02 - 8.787621E+02 Phonon wavevector (reduced coordinates) : 0.35714 0.35714 -0.35714 Phonon energies in Hartree : 1.779413E-04 1.803406E-04 2.951293E-04 3.436197E-04 3.579931E-04 3.585262E-04 4.890283E-04 4.908181E-04 5.715653E-04 5.865848E-04 5.900924E-04 6.062639E-04 6.627629E-04 6.628969E-04 8.680425E-04 9.018099E-04 9.020271E-04 9.667065E-04 1.392895E-03 1.420212E-03 1.420543E-03 1.498003E-03 1.561131E-03 1.641668E-03 1.737052E-03 1.737831E-03 1.840144E-03 1.848626E-03 3.392480E-03 3.393960E-03 3.492276E-03 3.493759E-03 3.689416E-03 3.791238E-03 3.997640E-03 4.004646E-03 Phonon frequencies in cm-1 : - 3.905360E+01 3.958018E+01 6.477340E+01 7.541580E+01 7.857041E+01 - 7.868740E+01 1.073293E+02 1.077221E+02 1.254441E+02 1.287405E+02 - 1.295103E+02 1.330595E+02 1.454596E+02 1.454891E+02 1.905133E+02 - 1.979244E+02 1.979721E+02 2.121676E+02 3.057052E+02 3.117004E+02 - 3.117731E+02 3.287736E+02 3.426287E+02 3.603044E+02 3.812389E+02 - 3.814099E+02 4.038650E+02 4.057265E+02 7.445634E+02 7.448880E+02 - 7.664661E+02 7.667915E+02 8.097331E+02 8.320807E+02 8.773805E+02 - 8.789183E+02 Phonon wavevector (reduced coordinates) : 0.33929 0.33929 -0.33929 Phonon energies in Hartree : 1.708782E-04 1.729498E-04 2.878095E-04 3.458437E-04 3.645863E-04 3.656746E-04 4.903066E-04 4.924555E-04 5.704294E-04 5.856394E-04 5.895511E-04 6.061558E-04 6.569802E-04 6.574755E-04 8.668688E-04 9.131048E-04 9.132769E-04 9.766474E-04 1.383995E-03 1.415571E-03 1.416004E-03 1.497258E-03 1.552904E-03 1.646542E-03 1.737055E-03 1.737632E-03 1.842693E-03 1.852307E-03 3.393837E-03 3.395488E-03 3.490921E-03 3.492444E-03 3.682916E-03 3.797432E-03 3.996690E-03 4.005456E-03 Phonon frequencies in cm-1 : - 3.750342E+01 3.795808E+01 6.316688E+01 7.590391E+01 8.001744E+01 - 8.025630E+01 1.076099E+02 1.080815E+02 1.251948E+02 1.285330E+02 - 1.293915E+02 1.330358E+02 1.441905E+02 1.442992E+02 1.902557E+02 - 2.004033E+02 2.004411E+02 2.143493E+02 3.037518E+02 3.106820E+02 - 3.107770E+02 3.286101E+02 3.408229E+02 3.613742E+02 3.812395E+02 - 3.813662E+02 4.044243E+02 4.065344E+02 7.448612E+02 7.452234E+02 - 7.661686E+02 7.665028E+02 8.083066E+02 8.334399E+02 8.771721E+02 - 8.790960E+02 Phonon wavevector (reduced coordinates) : 0.32143 0.32143 -0.32143 Phonon energies in Hartree : 1.627266E-04 1.648361E-04 2.790569E-04 3.476559E-04 3.709882E-04 3.727423E-04 4.910319E-04 4.948806E-04 5.700696E-04 5.841228E-04 5.903730E-04 6.058464E-04 6.509678E-04 6.521390E-04 8.656047E-04 9.252483E-04 9.255085E-04 9.865323E-04 1.375265E-03 1.410573E-03 1.411002E-03 1.495409E-03 1.544626E-03 1.651787E-03 1.736700E-03 1.737678E-03 1.845441E-03 1.856036E-03 3.394697E-03 3.397814E-03 3.488642E-03 3.491366E-03 3.676768E-03 3.803250E-03 3.995504E-03 4.006179E-03 Phonon frequencies in cm-1 : - 3.571437E+01 3.617734E+01 6.124592E+01 7.630165E+01 8.142250E+01 - 8.180747E+01 1.077690E+02 1.086137E+02 1.251158E+02 1.282001E+02 - 1.295719E+02 1.329679E+02 1.428709E+02 1.431280E+02 1.899783E+02 - 2.030685E+02 2.031256E+02 2.165188E+02 3.018358E+02 3.095849E+02 - 3.096792E+02 3.282043E+02 3.390062E+02 3.625253E+02 3.811615E+02 - 3.813763E+02 4.050274E+02 4.073528E+02 7.450499E+02 7.457340E+02 - 7.656683E+02 7.662662E+02 8.069574E+02 8.347169E+02 8.769117E+02 - 8.792546E+02 Phonon wavevector (reduced coordinates) : 0.30357 0.30357 -0.30357 Phonon energies in Hartree : 1.535267E-04 1.559475E-04 2.689085E-04 3.489039E-04 3.772181E-04 3.797765E-04 4.913274E-04 4.979109E-04 5.704514E-04 5.821459E-04 5.920481E-04 6.058073E-04 6.450197E-04 6.467412E-04 8.642459E-04 9.378128E-04 9.388843E-04 9.963323E-04 1.366710E-03 1.405215E-03 1.405540E-03 1.492549E-03 1.536351E-03 1.657338E-03 1.736065E-03 1.737863E-03 1.848348E-03 1.859760E-03 3.395080E-03 3.400972E-03 3.485537E-03 3.490431E-03 3.671073E-03 3.808634E-03 3.994119E-03 4.006761E-03 Phonon frequencies in cm-1 : - 3.369521E+01 3.422653E+01 5.901860E+01 7.657556E+01 8.278980E+01 - 8.335130E+01 1.078339E+02 1.092788E+02 1.251996E+02 1.277662E+02 - 1.299395E+02 1.329593E+02 1.415655E+02 1.419433E+02 1.896801E+02 - 2.058261E+02 2.060613E+02 2.186697E+02 2.999583E+02 3.084090E+02 - 3.084803E+02 3.275765E+02 3.371900E+02 3.637437E+02 3.810223E+02 - 3.814168E+02 4.056655E+02 4.081701E+02 7.451339E+02 7.464270E+02 - 7.649869E+02 7.660611E+02 8.057074E+02 8.358985E+02 8.766078E+02 - 8.793823E+02 Phonon wavevector (reduced coordinates) : 0.28571 0.28571 -0.28571 Phonon energies in Hartree : 1.434041E-04 1.463184E-04 2.575163E-04 3.496259E-04 3.832198E-04 3.869393E-04 4.913038E-04 5.013193E-04 5.714802E-04 5.799685E-04 5.937102E-04 6.067126E-04 6.392149E-04 6.413260E-04 8.628119E-04 9.507639E-04 9.531367E-04 1.006022E-03 1.358336E-03 1.399381E-03 1.399711E-03 1.488798E-03 1.528104E-03 1.663122E-03 1.735185E-03 1.738131E-03 1.851362E-03 1.863441E-03 3.395117E-03 3.404853E-03 3.481817E-03 3.489517E-03 3.665853E-03 3.813567E-03 3.992577E-03 4.007179E-03 Phonon frequencies in cm-1 : - 3.147356E+01 3.211317E+01 5.651830E+01 7.673402E+01 8.410701E+01 - 8.492337E+01 1.078287E+02 1.100269E+02 1.254254E+02 1.272884E+02 - 1.303043E+02 1.331580E+02 1.402915E+02 1.407548E+02 1.893653E+02 - 2.086686E+02 2.091893E+02 2.207963E+02 2.981202E+02 3.071287E+02 - 3.072010E+02 3.267533E+02 3.353800E+02 3.650130E+02 3.808290E+02 - 3.814757E+02 4.063270E+02 4.089781E+02 7.451420E+02 7.472788E+02 - 7.641704E+02 7.658606E+02 8.045618E+02 8.369811E+02 8.762693E+02 - 8.794742E+02 Phonon wavevector (reduced coordinates) : 0.26786 0.26786 -0.26786 Phonon energies in Hartree : 1.326127E-04 1.360486E-04 2.450798E-04 3.500133E-04 3.890107E-04 3.943233E-04 4.912030E-04 5.047583E-04 5.730419E-04 5.779831E-04 5.947580E-04 6.087679E-04 6.332836E-04 6.362850E-04 8.613731E-04 9.640778E-04 9.679624E-04 1.015572E-03 1.350150E-03 1.392910E-03 1.393642E-03 1.484294E-03 1.519896E-03 1.669059E-03 1.734128E-03 1.738404E-03 1.854417E-03 1.867059E-03 3.395032E-03 3.409204E-03 3.477791E-03 3.488474E-03 3.661068E-03 3.818075E-03 3.990952E-03 4.007409E-03 Phonon frequencies in cm-1 : - 2.910511E+01 2.985922E+01 5.378879E+01 7.681904E+01 8.537797E+01 - 8.654395E+01 1.078066E+02 1.107816E+02 1.257682E+02 1.268526E+02 - 1.305343E+02 1.336091E+02 1.389897E+02 1.396484E+02 1.890495E+02 - 2.115906E+02 2.124432E+02 2.228923E+02 2.963236E+02 3.057084E+02 - 3.058691E+02 3.257650E+02 3.335787E+02 3.663161E+02 3.805971E+02 - 3.815355E+02 4.069976E+02 4.097722E+02 7.451233E+02 7.482339E+02 - 7.632868E+02 7.656315E+02 8.035116E+02 8.379707E+02 8.759128E+02 - 8.795247E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 -0.25000 Phonon energies in Hartree : 1.215384E-04 1.252802E-04 2.317776E-04 3.503117E-04 3.946319E-04 4.019703E-04 4.913664E-04 5.078792E-04 5.750302E-04 5.765337E-04 5.955459E-04 6.110824E-04 6.269427E-04 6.320638E-04 8.600583E-04 9.777279E-04 9.830636E-04 1.024953E-03 1.342169E-03 1.385868E-03 1.387225E-03 1.479187E-03 1.511736E-03 1.675077E-03 1.732989E-03 1.738597E-03 1.857443E-03 1.870604E-03 3.395088E-03 3.413677E-03 3.473804E-03 3.487150E-03 3.656634E-03 3.822230E-03 3.989345E-03 4.007432E-03 Phonon frequencies in cm-1 : - 2.667460E+01 2.749583E+01 5.086931E+01 7.688453E+01 8.661169E+01 - 8.822229E+01 1.078425E+02 1.114666E+02 1.262046E+02 1.265345E+02 - 1.307072E+02 1.341171E+02 1.375980E+02 1.387220E+02 1.887610E+02 - 2.145865E+02 2.157575E+02 2.249511E+02 2.945721E+02 3.041629E+02 - 3.044606E+02 3.246440E+02 3.317878E+02 3.676369E+02 3.803471E+02 - 3.815779E+02 4.076616E+02 4.105501E+02 7.451356E+02 7.492155E+02 - 7.624120E+02 7.653409E+02 8.025385E+02 8.388824E+02 8.755600E+02 - 8.795296E+02 Phonon wavevector (reduced coordinates) : 0.23214 0.23214 -0.23214 Phonon energies in Hartree : 1.106380E-04 1.141965E-04 2.177263E-04 3.507039E-04 4.001555E-04 4.098661E-04 4.921539E-04 5.104532E-04 5.757259E-04 5.774477E-04 5.966835E-04 6.123573E-04 6.202829E-04 6.288084E-04 8.590395E-04 9.916914E-04 9.981714E-04 1.034145E-03 1.334421E-03 1.378299E-03 1.380387E-03 1.473631E-03 1.503638E-03 1.681107E-03 1.731869E-03 1.738647E-03 1.860363E-03 1.874068E-03 3.395542E-03 3.417884E-03 3.470171E-03 3.485425E-03 3.652460E-03 3.826127E-03 3.987852E-03 4.007254E-03 Phonon frequencies in cm-1 : - 2.428224E+01 2.506324E+01 4.778539E+01 7.697062E+01 8.782398E+01 - 8.995522E+01 1.080153E+02 1.120315E+02 1.263572E+02 1.267351E+02 - 1.309569E+02 1.343969E+02 1.361364E+02 1.380075E+02 1.885374E+02 - 2.176511E+02 2.190733E+02 2.269685E+02 2.928715E+02 3.025017E+02 - 3.029599E+02 3.234246E+02 3.300104E+02 3.689603E+02 3.801012E+02 - 3.815889E+02 4.083025E+02 4.113104E+02 7.452352E+02 7.501389E+02 - 7.616146E+02 7.649623E+02 8.016224E+02 8.397377E+02 8.752324E+02 - 8.794907E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.21429 -0.21429 Phonon energies in Hartree : 1.003090E-04 1.030562E-04 2.029792E-04 3.512195E-04 4.057412E-04 4.179202E-04 4.938264E-04 5.124364E-04 5.756220E-04 5.801799E-04 5.983718E-04 6.116065E-04 6.136598E-04 6.264169E-04 8.584957E-04 1.005937E-03 1.013073E-03 1.043142E-03 1.326945E-03 1.370251E-03 1.373083E-03 1.467793E-03 1.495630E-03 1.687082E-03 1.730866E-03 1.738521E-03 1.863104E-03 1.877442E-03 3.396602E-03 3.421489E-03 3.467099E-03 3.483231E-03 3.648470E-03 3.829874E-03 3.986544E-03 4.006925E-03 Phonon frequencies in cm-1 : - 2.201528E+01 2.261822E+01 4.454878E+01 7.708378E+01 8.904990E+01 - 9.172289E+01 1.083824E+02 1.124668E+02 1.263344E+02 1.273348E+02 - 1.313274E+02 1.342321E+02 1.346828E+02 1.374826E+02 1.884180E+02 - 2.207776E+02 2.223439E+02 2.289431E+02 2.912307E+02 3.007353E+02 - 3.013568E+02 3.221433E+02 3.282528E+02 3.702717E+02 3.798812E+02 - 3.815612E+02 4.089040E+02 4.120509E+02 7.454680E+02 7.509301E+02 - 7.609402E+02 7.644808E+02 8.007466E+02 8.405601E+02 8.749452E+02 - 8.794185E+02 Phonon wavevector (reduced coordinates) : 0.19643 0.19643 -0.19643 Phonon energies in Hartree : 9.046351E-05 9.250687E-05 1.875623E-04 3.517247E-04 4.116465E-04 4.259734E-04 4.964410E-04 5.139530E-04 5.759952E-04 5.832190E-04 6.002595E-04 6.065548E-04 6.097175E-04 6.243454E-04 8.585658E-04 1.020408E-03 1.027624E-03 1.051948E-03 1.319802E-03 1.361799E-03 1.365283E-03 1.461844E-03 1.487760E-03 1.692935E-03 1.730072E-03 1.738223E-03 1.865596E-03 1.880707E-03 3.398399E-03 3.424294E-03 3.464635E-03 3.480567E-03 3.644615E-03 3.833570E-03 3.985448E-03 4.006533E-03 Phonon frequencies in cm-1 : - 1.985444E+01 2.030291E+01 4.116517E+01 7.719464E+01 9.034597E+01 - 9.349036E+01 1.089562E+02 1.127996E+02 1.264163E+02 1.280018E+02 - 1.317417E+02 1.331234E+02 1.338175E+02 1.370280E+02 1.884334E+02 - 2.239536E+02 2.255374E+02 2.308759E+02 2.896631E+02 2.988803E+02 - 2.996450E+02 3.208377E+02 3.265255E+02 3.715562E+02 3.797069E+02 - 3.814959E+02 4.094510E+02 4.127674E+02 7.458624E+02 7.515457E+02 - 7.603996E+02 7.638961E+02 7.999006E+02 8.413713E+02 8.747046E+02 - 8.793325E+02 Phonon wavevector (reduced coordinates) : 0.17857 0.17857 -0.17857 Phonon energies in Hartree : 8.009828E-05 8.390969E-05 1.715211E-04 3.520231E-04 4.181272E-04 4.338290E-04 4.998290E-04 5.152228E-04 5.765898E-04 5.863728E-04 5.991221E-04 6.028052E-04 6.061846E-04 6.221387E-04 8.593039E-04 1.035001E-03 1.041743E-03 1.060565E-03 1.313078E-03 1.353045E-03 1.356987E-03 1.455956E-03 1.480100E-03 1.698593E-03 1.729556E-03 1.737792E-03 1.867783E-03 1.883830E-03 3.400967E-03 3.426283E-03 3.462672E-03 3.477498E-03 3.640875E-03 3.837289E-03 3.984549E-03 4.006189E-03 Phonon frequencies in cm-1 : - 1.757954E+01 1.841605E+01 3.764452E+01 7.726015E+01 9.176831E+01 - 9.521446E+01 1.096998E+02 1.130783E+02 1.265468E+02 1.286940E+02 - 1.314921E+02 1.323005E+02 1.330421E+02 1.365437E+02 1.885954E+02 - 2.271565E+02 2.286361E+02 2.327671E+02 2.881872E+02 2.969591E+02 - 2.978243E+02 3.195455E+02 3.248445E+02 3.727981E+02 3.795937E+02 - 3.814013E+02 4.099309E+02 4.134529E+02 7.464259E+02 7.519821E+02 - 7.599686E+02 7.632226E+02 7.990797E+02 8.421876E+02 8.745074E+02 - 8.792570E+02 Phonon wavevector (reduced coordinates) : 0.16071 0.16071 -0.16071 Phonon energies in Hartree : 6.969665E-05 7.686726E-05 1.549518E-04 3.520187E-04 4.252756E-04 4.412851E-04 5.036776E-04 5.164896E-04 5.771046E-04 5.890658E-04 5.935150E-04 6.015648E-04 6.030459E-04 6.202536E-04 8.606574E-04 1.049557E-03 1.055392E-03 1.068973E-03 1.306882E-03 1.344105E-03 1.348236E-03 1.450290E-03 1.472749E-03 1.703983E-03 1.729366E-03 1.737288E-03 1.869623E-03 1.886773E-03 3.404242E-03 3.427581E-03 3.461021E-03 3.474141E-03 3.637242E-03 3.841074E-03 3.983802E-03 4.006001E-03 Phonon frequencies in cm-1 : - 1.529665E+01 1.687041E+01 3.400799E+01 7.725918E+01 9.333721E+01 - 9.685089E+01 1.105444E+02 1.133564E+02 1.266598E+02 1.292850E+02 - 1.302615E+02 1.320282E+02 1.323533E+02 1.361299E+02 1.888925E+02 - 2.303510E+02 2.316317E+02 2.346125E+02 2.868274E+02 2.949970E+02 - 2.959036E+02 3.183018E+02 3.232311E+02 3.739811E+02 3.795521E+02 - 3.812905E+02 4.103348E+02 4.140987E+02 7.471449E+02 7.522670E+02 - 7.596063E+02 7.624859E+02 7.982824E+02 8.430182E+02 8.743435E+02 - 8.792156E+02 Phonon wavevector (reduced coordinates) : 0.14286 0.14286 -0.14286 Phonon energies in Hartree : 5.979243E-05 7.065276E-05 1.380013E-04 3.518229E-04 4.329283E-04 4.481512E-04 5.076719E-04 5.179811E-04 5.772237E-04 5.867162E-04 5.921666E-04 5.973946E-04 6.006266E-04 6.195402E-04 8.624771E-04 1.063854E-03 1.068547E-03 1.077121E-03 1.301338E-03 1.335104E-03 1.339125E-03 1.444982E-03 1.465821E-03 1.709032E-03 1.729519E-03 1.736776E-03 1.871097E-03 1.889492E-03 3.408083E-03 3.428371E-03 3.459521E-03 3.470644E-03 3.633717E-03 3.844927E-03 3.983149E-03 4.006044E-03 Phonon frequencies in cm-1 : - 1.312292E+01 1.550649E+01 3.028777E+01 7.721619E+01 9.501678E+01 - 9.835781E+01 1.114211E+02 1.136837E+02 1.266860E+02 1.287693E+02 - 1.299655E+02 1.311130E+02 1.318223E+02 1.359734E+02 1.892919E+02 - 2.334890E+02 2.345191E+02 2.364007E+02 2.856106E+02 2.930214E+02 - 2.939039E+02 3.171369E+02 3.217106E+02 3.750892E+02 3.795855E+02 - 3.811782E+02 4.106583E+02 4.146956E+02 7.479878E+02 7.524404E+02 - 7.592771E+02 7.617182E+02 7.975087E+02 8.438638E+02 8.742001E+02 - 8.792250E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1429 0.1429 -0.1429 Speed of sound for this q and mode: in atomic units: 0.7156991196E-03 in SI units m/s: 1565.72870 Partial Debye temperature for this q and mode: in atomic units: 0.2729091886E-03 in SI units K : 86.17780 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1429 0.1429 -0.1429 Speed of sound for this q and mode: in atomic units: 0.8456942553E-03 in SI units m/s: 1850.11793 Partial Debye temperature for this q and mode: in atomic units: 0.3224787158E-03 in SI units K : 101.83060 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1429 0.1429 -0.1429 Speed of sound for this q and mode: in atomic units: 0.1651837421E-02 in SI units m/s: 3613.71028 Partial Debye temperature for this q and mode: in atomic units: 0.6298758765E-03 in SI units K : 198.89883 Phonon wavevector (reduced coordinates) : 0.12500 0.12500 -0.12500 Phonon energies in Hartree : 5.055393E-05 6.468808E-05 1.208367E-04 3.517377E-04 4.407085E-04 4.542494E-04 5.116352E-04 5.198821E-04 5.766118E-04 5.816804E-04 5.899644E-04 5.943217E-04 5.982664E-04 6.195865E-04 8.645575E-04 1.077630E-03 1.081139E-03 1.084941E-03 1.296564E-03 1.326174E-03 1.329808E-03 1.440140E-03 1.459440E-03 1.713670E-03 1.729997E-03 1.736313E-03 1.872208E-03 1.891950E-03 3.412287E-03 3.428837E-03 3.458088E-03 3.467157E-03 3.630305E-03 3.848808E-03 3.982537E-03 4.006346E-03 Phonon frequencies in cm-1 : - 1.109531E+01 1.419739E+01 2.652060E+01 7.719750E+01 9.672434E+01 - 9.969623E+01 1.122909E+02 1.141009E+02 1.265517E+02 1.276641E+02 - 1.294822E+02 1.304385E+02 1.313043E+02 1.359835E+02 1.897484E+02 - 2.365124E+02 2.372826E+02 2.381171E+02 2.845630E+02 2.910616E+02 - 2.918591E+02 3.160743E+02 3.203100E+02 3.761071E+02 3.796905E+02 - 3.810767E+02 4.109021E+02 4.152351E+02 7.489105E+02 7.525427E+02 - 7.589625E+02 7.609530E+02 7.967597E+02 8.447157E+02 8.740659E+02 - 8.792912E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1250 0.1250 -0.1250 Speed of sound for this q and mode: in atomic units: 0.6915620389E-03 in SI units m/s: 1512.92422 Partial Debye temperature for this q and mode: in atomic units: 0.2637052774E-03 in SI units K : 83.27144 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1250 0.1250 -0.1250 Speed of sound for this q and mode: in atomic units: 0.8849128529E-03 in SI units m/s: 1935.91611 Partial Debye temperature for this q and mode: in atomic units: 0.3374334857E-03 in SI units K : 106.55294 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1250 0.1250 -0.1250 Speed of sound for this q and mode: in atomic units: 0.1653009005E-02 in SI units m/s: 3616.27334 Partial Debye temperature for this q and mode: in atomic units: 0.6303226227E-03 in SI units K : 199.03991 Phonon wavevector (reduced coordinates) : 0.10714 0.10714 -0.10714 Phonon energies in Hartree : 4.202504E-05 5.840813E-05 1.036025E-04 3.521388E-04 4.481524E-04 4.594174E-04 5.156216E-04 5.222922E-04 5.749123E-04 5.772508E-04 5.847761E-04 5.896968E-04 5.991493E-04 6.192235E-04 8.666865E-04 1.090568E-03 1.091816E-03 1.093583E-03 1.292648E-03 1.317468E-03 1.320504E-03 1.435838E-03 1.453721E-03 1.717835E-03 1.730751E-03 1.735935E-03 1.872982E-03 1.894116E-03 3.416624E-03 3.429158E-03 3.456691E-03 3.463815E-03 3.627022E-03 3.852633E-03 3.981938E-03 4.006880E-03 Phonon frequencies in cm-1 : - 9.223429E+00 1.281910E+01 2.273813E+01 7.728552E+01 9.835807E+01 - 1.008305E+02 1.131659E+02 1.146299E+02 1.261787E+02 1.266919E+02 - 1.283435E+02 1.294235E+02 1.314981E+02 1.359038E+02 1.902157E+02 - 2.393520E+02 2.396260E+02 2.400138E+02 2.837035E+02 2.891507E+02 - 2.898171E+02 3.151301E+02 3.190550E+02 3.770211E+02 3.798559E+02 - 3.809936E+02 4.110721E+02 4.157103E+02 7.498624E+02 7.526132E+02 - 7.586559E+02 7.602195E+02 7.960394E+02 8.455552E+02 8.739343E+02 - 8.794086E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 -0.1071 Speed of sound for this q and mode: in atomic units: 0.6707043157E-03 in SI units m/s: 1467.29397 Partial Debye temperature for this q and mode: in atomic units: 0.2557518453E-03 in SI units K : 80.75995 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 -0.1071 Speed of sound for this q and mode: in atomic units: 0.9321724975E-03 in SI units m/s: 2039.30562 Partial Debye temperature for this q and mode: in atomic units: 0.3554544541E-03 in SI units K : 112.24351 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 -0.1071 Speed of sound for this q and mode: in atomic units: 0.1653458629E-02 in SI units m/s: 3617.25698 Partial Debye temperature for this q and mode: in atomic units: 0.6304940728E-03 in SI units K : 199.09405 Phonon wavevector (reduced coordinates) : 0.08929 0.08929 -0.08929 Phonon energies in Hartree : 3.415677E-05 5.133858E-05 8.638345E-05 3.533145E-04 4.548353E-04 4.635289E-04 5.198796E-04 5.252108E-04 5.720909E-04 5.735415E-04 5.792442E-04 5.848988E-04 6.004216E-04 6.176658E-04 8.686858E-04 1.098461E-03 1.102589E-03 1.104607E-03 1.289620E-03 1.309173E-03 1.311495E-03 1.432122E-03 1.448769E-03 1.721470E-03 1.731696E-03 1.735653E-03 1.873469E-03 1.895966E-03 3.420857E-03 3.429514E-03 3.455326E-03 3.460708E-03 3.623916E-03 3.856275E-03 3.981344E-03 4.007582E-03 Phonon frequencies in cm-1 : - 7.496545E+00 1.126752E+01 1.895898E+01 7.754357E+01 9.982482E+01 - 1.017328E+02 1.141004E+02 1.152704E+02 1.255594E+02 1.258778E+02 - 1.271294E+02 1.283704E+02 1.317773E+02 1.355620E+02 1.906545E+02 - 2.410843E+02 2.419902E+02 2.424332E+02 2.830388E+02 2.873302E+02 - 2.878399E+02 3.143144E+02 3.179681E+02 3.778189E+02 3.800633E+02 - 3.809317E+02 4.111790E+02 4.161164E+02 7.507913E+02 7.526913E+02 - 7.583563E+02 7.595377E+02 7.953577E+02 8.463546E+02 8.738041E+02 - 8.795627E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 -0.0893 Speed of sound for this q and mode: in atomic units: 0.6541556311E-03 in SI units m/s: 1431.09055 Partial Debye temperature for this q and mode: in atomic units: 0.2494415287E-03 in SI units K : 78.76731 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 -0.0893 Speed of sound for this q and mode: in atomic units: 0.9832141725E-03 in SI units m/s: 2150.96905 Partial Debye temperature for this q and mode: in atomic units: 0.3749175801E-03 in SI units K : 118.38947 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 -0.0893 Speed of sound for this q and mode: in atomic units: 0.1654378284E-02 in SI units m/s: 3619.26890 Partial Debye temperature for this q and mode: in atomic units: 0.6308447540E-03 in SI units K : 199.20478 Phonon wavevector (reduced coordinates) : 0.07143 0.07143 -0.07143 Phonon energies in Hartree : 2.682744E-05 4.316695E-05 6.919346E-05 3.553164E-04 4.604520E-04 4.665391E-04 5.246512E-04 5.285970E-04 5.684655E-04 5.706995E-04 5.737800E-04 5.807740E-04 6.013917E-04 6.146211E-04 8.704276E-04 1.104122E-03 1.113222E-03 1.114672E-03 1.287438E-03 1.301539E-03 1.303133E-03 1.429019E-03 1.444662E-03 1.724522E-03 1.732725E-03 1.735461E-03 1.873731E-03 1.897488E-03 3.424759E-03 3.430055E-03 3.454016E-03 3.457874E-03 3.621072E-03 3.859577E-03 3.980775E-03 4.008360E-03 Phonon frequencies in cm-1 : - 5.887941E+00 9.474050E+00 1.518621E+01 7.798293E+01 1.010575E+02 - 1.023935E+02 1.151476E+02 1.160136E+02 1.247637E+02 1.252541E+02 - 1.259302E+02 1.274652E+02 1.319902E+02 1.348937E+02 1.910368E+02 - 2.423268E+02 2.443239E+02 2.446422E+02 2.825600E+02 2.856548E+02 - 2.860045E+02 3.136333E+02 3.170666E+02 3.784887E+02 3.802891E+02 - 3.808897E+02 4.112365E+02 4.164504E+02 7.516476E+02 7.528100E+02 - 7.580688E+02 7.589157E+02 7.947334E+02 8.470792E+02 8.736790E+02 - 8.797333E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 -0.0714 Speed of sound for this q and mode: in atomic units: 0.6422341886E-03 in SI units m/s: 1405.01012 Partial Debye temperature for this q and mode: in atomic units: 0.2448956642E-03 in SI units K : 77.33184 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 -0.0714 Speed of sound for this q and mode: in atomic units: 0.1033393230E-02 in SI units m/s: 2260.74533 Partial Debye temperature for this q and mode: in atomic units: 0.3940517742E-03 in SI units K : 124.43156 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 -0.0714 Speed of sound for this q and mode: in atomic units: 0.1656453793E-02 in SI units m/s: 3623.80948 Partial Debye temperature for this q and mode: in atomic units: 0.6316361838E-03 in SI units K : 199.45469 Phonon wavevector (reduced coordinates) : 0.05357 0.05357 -0.05357 Phonon energies in Hartree : 1.987751E-05 3.377738E-05 5.199482E-05 3.578755E-04 4.648367E-04 4.685238E-04 5.299474E-04 5.324177E-04 5.643313E-04 5.677374E-04 5.699503E-04 5.773361E-04 6.020341E-04 6.102372E-04 8.718324E-04 1.108692E-03 1.122260E-03 1.123204E-03 1.285994E-03 1.294897E-03 1.295836E-03 1.426552E-03 1.441450E-03 1.726939E-03 1.733714E-03 1.735347E-03 1.873838E-03 1.898674E-03 3.428119E-03 3.430847E-03 3.452827E-03 3.455326E-03 3.618614E-03 3.862368E-03 3.980263E-03 4.009111E-03 Phonon frequencies in cm-1 : - 4.362610E+00 7.413278E+00 1.141154E+01 7.854460E+01 1.020199E+02 - 1.028291E+02 1.163100E+02 1.168522E+02 1.238564E+02 1.246039E+02 - 1.250896E+02 1.267106E+02 1.321312E+02 1.339316E+02 1.913451E+02 - 2.433298E+02 2.463075E+02 2.465147E+02 2.822430E+02 2.841970E+02 - 2.844031E+02 3.130920E+02 3.163618E+02 3.790193E+02 3.805063E+02 - 3.808646E+02 4.112599E+02 4.167107E+02 7.523850E+02 7.529838E+02 - 7.578080E+02 7.583564E+02 7.941939E+02 8.476919E+02 8.735668E+02 - 8.798982E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 -0.0536 Speed of sound for this q and mode: in atomic units: 0.6344758057E-03 in SI units m/s: 1388.03717 Partial Debye temperature for this q and mode: in atomic units: 0.2419372506E-03 in SI units K : 76.39765 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 -0.0536 Speed of sound for this q and mode: in atomic units: 0.1078149473E-02 in SI units m/s: 2358.65817 Partial Debye temperature for this q and mode: in atomic units: 0.4111181499E-03 in SI units K : 129.82069 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 -0.0536 Speed of sound for this q and mode: in atomic units: 0.1659636754E-02 in SI units m/s: 3630.77281 Partial Debye temperature for this q and mode: in atomic units: 0.6328499050E-03 in SI units K : 199.83796 Phonon wavevector (reduced coordinates) : 0.03571 0.03571 -0.03571 Phonon energies in Hartree : 1.315065E-05 2.325511E-05 3.473827E-05 3.604403E-04 4.679391E-04 4.696721E-04 5.354299E-04 5.365783E-04 5.602787E-04 5.623752E-04 5.700759E-04 5.745717E-04 6.024161E-04 6.051491E-04 8.728561E-04 1.112051E-03 1.129273E-03 1.129752E-03 1.285133E-03 1.289657E-03 1.290086E-03 1.424751E-03 1.439159E-03 1.728678E-03 1.734540E-03 1.735294E-03 1.873857E-03 1.899521E-03 3.430737E-03 3.431804E-03 3.451858E-03 3.453145E-03 3.616695E-03 3.864492E-03 3.979853E-03 4.009736E-03 Phonon frequencies in cm-1 : - 2.886234E+00 5.103906E+00 7.624169E+00 7.910751E+01 1.027008E+02 - 1.030811E+02 1.175133E+02 1.177653E+02 1.229670E+02 1.234271E+02 - 1.251172E+02 1.261039E+02 1.322150E+02 1.328149E+02 1.915698E+02 - 2.440671E+02 2.478468E+02 2.479520E+02 2.820541E+02 2.830470E+02 - 2.831411E+02 3.126968E+02 3.158589E+02 3.794010E+02 3.806874E+02 - 3.808530E+02 4.112641E+02 4.168967E+02 7.529596E+02 7.531939E+02 - 7.575953E+02 7.578776E+02 7.937727E+02 8.481580E+02 8.734769E+02 - 8.800353E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 -0.0357 Speed of sound for this q and mode: in atomic units: 0.6296387077E-03 in SI units m/s: 1377.45509 Partial Debye temperature for this q and mode: in atomic units: 0.2400927765E-03 in SI units K : 75.81521 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 -0.0357 Speed of sound for this q and mode: in atomic units: 0.1113429164E-02 in SI units m/s: 2435.83924 Partial Debye temperature for this q and mode: in atomic units: 0.4245709423E-03 in SI units K : 134.06874 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 -0.0357 Speed of sound for this q and mode: in atomic units: 0.1663230540E-02 in SI units m/s: 3638.63491 Partial Debye temperature for this q and mode: in atomic units: 0.6342202815E-03 in SI units K : 200.27069 Phonon wavevector (reduced coordinates) : 0.01786 0.01786 -0.01786 Phonon energies in Hartree : 6.517266E-06 1.186565E-05 1.740372E-05 3.623446E-04 4.697765E-04 4.702252E-04 5.403048E-04 5.406161E-04 5.567054E-04 5.574230E-04 5.712955E-04 5.727121E-04 6.006501E-04 6.026111E-04 8.734768E-04 1.114105E-03 1.133766E-03 1.133899E-03 1.284695E-03 1.286266E-03 1.286373E-03 1.423651E-03 1.437789E-03 1.729717E-03 1.735088E-03 1.735282E-03 1.873844E-03 1.900029E-03 3.432420E-03 3.432653E-03 3.451214E-03 3.451575E-03 3.615467E-03 3.865821E-03 3.979587E-03 4.010150E-03 Phonon frequencies in cm-1 : - 1.430375E+00 2.604209E+00 3.819675E+00 7.952545E+01 1.031040E+02 - 1.032025E+02 1.185832E+02 1.186515E+02 1.221827E+02 1.223402E+02 - 1.253849E+02 1.256958E+02 1.318275E+02 1.322578E+02 1.917060E+02 - 2.445178E+02 2.488329E+02 2.488621E+02 2.819581E+02 2.823027E+02 - 2.823262E+02 3.124553E+02 3.155583E+02 3.796290E+02 3.808079E+02 - 3.808504E+02 4.112612E+02 4.170083E+02 7.533290E+02 7.533801E+02 - 7.574538E+02 7.575332E+02 7.935033E+02 8.484495E+02 8.734184E+02 - 8.801261E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 -0.0179 Speed of sound for this q and mode: in atomic units: 0.6240792155E-03 in SI units m/s: 1365.29264 Partial Debye temperature for this q and mode: in atomic units: 0.2379728403E-03 in SI units K : 75.14579 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 -0.0179 Speed of sound for this q and mode: in atomic units: 0.1136228851E-02 in SI units m/s: 2485.71792 Partial Debye temperature for this q and mode: in atomic units: 0.4332648808E-03 in SI units K : 136.81407 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 -0.0179 Speed of sound for this q and mode: in atomic units: 0.1666542324E-02 in SI units m/s: 3645.88007 Partial Debye temperature for this q and mode: in atomic units: 0.6354831254E-03 in SI units K : 200.66946 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -3.763307E-07 -3.762870E-07 -5.064131E-08 3.630483E-04 4.703836E-04 4.703836E-04 5.366468E-04 5.426763E-04 5.426763E-04 5.549469E-04 5.549469E-04 5.720502E-04 5.720502E-04 5.987339E-04 8.736846E-04 9.821444E-04 1.114796E-03 1.135321E-03 1.135321E-03 1.285088E-03 1.285088E-03 1.423280E-03 1.437334E-03 1.730060E-03 1.735282E-03 1.735282E-03 1.846875E-03 1.873835E-03 3.408729E-03 3.433004E-03 3.433004E-03 3.450985E-03 3.450985E-03 3.615044E-03 3.979495E-03 4.010294E-03 Phonon frequencies in cm-1 : - -8.259505E-02 -8.258545E-02 -1.111448E-02 7.967990E+01 1.032373E+02 - 1.032373E+02 1.177804E+02 1.191037E+02 1.191037E+02 1.217968E+02 - 1.217968E+02 1.255505E+02 1.255505E+02 1.314069E+02 1.917516E+02 - 2.155558E+02 2.446694E+02 2.491742E+02 2.491742E+02 2.820442E+02 - 2.820442E+02 3.123739E+02 3.154584E+02 3.797044E+02 3.808505E+02 - 3.808505E+02 4.053422E+02 4.112593E+02 7.481295E+02 7.534572E+02 - 7.534572E+02 7.574038E+02 7.574038E+02 7.934104E+02 8.733982E+02 - 8.801579E+02 Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) Symmetry characters of vibration mode # 1 degenerate with vibration modes # 2 to 3 3.0 -1.0 1.0 1.0 -3.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 4 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 5 degenerate with vibration mode # 6 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 7 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 8 degenerate with vibration mode # 9 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 10 degenerate with vibration mode # 11 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 12 degenerate with vibration mode # 13 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 14 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 15 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 16 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 17 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Symmetry characters of vibration mode # 18 degenerate with vibration mode # 19 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 20 degenerate with vibration mode # 21 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 22 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 23 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 24 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 25 degenerate with vibration mode # 26 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 27 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 28 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Symmetry characters of vibration mode # 29 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 30 degenerate with vibration mode # 31 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 32 degenerate with vibration mode # 33 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 34 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 35 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 36 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.01250 Phonon energies in Hartree : 9.299128E-06 1.088268E-05 2.122419E-05 3.631105E-04 4.703224E-04 4.705011E-04 5.357003E-04 5.424401E-04 5.436152E-04 5.549655E-04 5.626809E-04 5.714429E-04 5.995081E-04 8.471110E-04 8.740111E-04 9.817744E-04 1.114152E-03 1.135491E-03 1.135882E-03 1.285111E-03 1.423264E-03 1.435037E-03 1.476684E-03 1.729946E-03 1.735052E-03 1.735364E-03 1.846704E-03 1.873725E-03 3.408692E-03 3.433021E-03 3.450922E-03 3.451146E-03 3.614840E-03 3.881655E-03 3.979510E-03 4.010348E-03 Phonon frequencies in cm-1 : - 2.040923E+00 2.388471E+00 4.658172E+00 7.969354E+01 1.032238E+02 - 1.032630E+02 1.175726E+02 1.190518E+02 1.193097E+02 1.218008E+02 - 1.234942E+02 1.254172E+02 1.315768E+02 1.859194E+02 1.918233E+02 - 2.154746E+02 2.445281E+02 2.492115E+02 2.492972E+02 2.820492E+02 - 3.123704E+02 3.149542E+02 3.240947E+02 3.796793E+02 3.807999E+02 - 3.808683E+02 4.053047E+02 4.112350E+02 7.481214E+02 7.534611E+02 - 7.573899E+02 7.574391E+02 7.933657E+02 8.519248E+02 8.734015E+02 - 8.801698E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0125 Speed of sound for this q and mode: in atomic units: 0.8347343379E-03 in SI units m/s: 1826.14101 Partial Debye temperature for this q and mode: in atomic units: 0.3182994984E-03 in SI units K : 100.51091 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0125 Speed of sound for this q and mode: in atomic units: 0.9768811494E-03 in SI units m/s: 2137.11435 Partial Debye temperature for this q and mode: in atomic units: 0.3725026823E-03 in SI units K : 117.62690 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0125 Speed of sound for this q and mode: in atomic units: 0.1905185261E-02 in SI units m/s: 4167.95713 Partial Debye temperature for this q and mode: in atomic units: 0.7264820499E-03 in SI units K : 229.40462 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.02500 Phonon energies in Hartree : 1.862029E-05 2.176864E-05 4.239382E-05 3.632990E-04 4.701384E-04 4.708521E-04 5.336952E-04 5.417332E-04 5.455974E-04 5.549748E-04 5.635345E-04 5.699171E-04 6.016206E-04 8.467838E-04 8.749785E-04 9.806713E-04 1.112347E-03 1.135947E-03 1.137485E-03 1.285179E-03 1.422799E-03 1.429887E-03 1.482836E-03 1.729604E-03 1.734361E-03 1.735605E-03 1.846191E-03 1.873396E-03 3.408582E-03 3.433075E-03 3.450737E-03 3.451626E-03 3.614231E-03 3.881556E-03 3.979557E-03 4.010510E-03 Phonon frequencies in cm-1 : - 4.086682E+00 4.777663E+00 9.304368E+00 7.973491E+01 1.031835E+02 - 1.033401E+02 1.171326E+02 1.188967E+02 1.197448E+02 1.218029E+02 - 1.236815E+02 1.250823E+02 1.320405E+02 1.858476E+02 1.920356E+02 - 2.152325E+02 2.441320E+02 2.493115E+02 2.496490E+02 2.820643E+02 - 3.122683E+02 3.138240E+02 3.254448E+02 3.796042E+02 3.806482E+02 - 3.809213E+02 4.051921E+02 4.111629E+02 7.480973E+02 7.534728E+02 - 7.573492E+02 7.575443E+02 7.932320E+02 8.519031E+02 8.734117E+02 - 8.802052E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0250 Speed of sound for this q and mode: in atomic units: 0.8357234621E-03 in SI units m/s: 1828.30491 Partial Debye temperature for this q and mode: in atomic units: 0.3186766697E-03 in SI units K : 100.63001 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0250 Speed of sound for this q and mode: in atomic units: 0.9770285901E-03 in SI units m/s: 2137.43690 Partial Debye temperature for this q and mode: in atomic units: 0.3725589042E-03 in SI units K : 117.64466 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0250 Speed of sound for this q and mode: in atomic units: 0.1902736350E-02 in SI units m/s: 4162.59967 Partial Debye temperature for this q and mode: in atomic units: 0.7255482354E-03 in SI units K : 229.10974 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.03750 Phonon energies in Hartree : 2.798435E-05 3.264776E-05 6.344386E-05 3.636200E-04 4.698316E-04 4.714329E-04 5.313535E-04 5.405609E-04 5.479009E-04 5.548115E-04 5.645859E-04 5.683611E-04 6.046502E-04 8.462897E-04 8.765545E-04 9.788551E-04 1.109641E-03 1.136556E-03 1.139984E-03 1.285295E-03 1.418972E-03 1.426664E-03 1.490790E-03 1.729036E-03 1.733209E-03 1.735998E-03 1.845333E-03 1.872858E-03 3.408401E-03 3.433164E-03 3.450442E-03 3.452414E-03 3.613219E-03 3.881384E-03 3.979634E-03 4.010776E-03 Phonon frequencies in cm-1 : - 6.141855E+00 7.165355E+00 1.392432E+01 7.980537E+01 1.031161E+02 - 1.034676E+02 1.166186E+02 1.186394E+02 1.202503E+02 1.217671E+02 - 1.239123E+02 1.247409E+02 1.327054E+02 1.857391E+02 1.923815E+02 - 2.148339E+02 2.435381E+02 2.494453E+02 2.501975E+02 2.820896E+02 - 3.114284E+02 3.131166E+02 3.271905E+02 3.794795E+02 3.803954E+02 - 3.810075E+02 4.050038E+02 4.110449E+02 7.480576E+02 7.534925E+02 - 7.572845E+02 7.577174E+02 7.930099E+02 8.518654E+02 8.734288E+02 - 8.802636E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0375 Speed of sound for this q and mode: in atomic units: 0.8373365365E-03 in SI units m/s: 1831.83382 Partial Debye temperature for this q and mode: in atomic units: 0.3192917645E-03 in SI units K : 100.82425 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0375 Speed of sound for this q and mode: in atomic units: 0.9768731151E-03 in SI units m/s: 2137.09677 Partial Debye temperature for this q and mode: in atomic units: 0.3724996187E-03 in SI units K : 117.62594 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0375 Speed of sound for this q and mode: in atomic units: 0.1898341819E-02 in SI units m/s: 4152.98579 Partial Debye temperature for this q and mode: in atomic units: 0.7238725202E-03 in SI units K : 228.58059 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.05000 Phonon energies in Hartree : 3.741101E-05 4.351779E-05 8.431560E-05 3.640838E-04 4.694014E-04 4.722369E-04 5.288792E-04 5.389321E-04 5.503214E-04 5.541420E-04 5.645322E-04 5.686925E-04 6.082353E-04 8.456966E-04 8.786939E-04 9.763554E-04 1.106269E-03 1.137173E-03 1.143264E-03 1.285458E-03 1.411395E-03 1.426740E-03 1.499577E-03 1.728245E-03 1.731598E-03 1.736527E-03 1.844126E-03 1.872127E-03 3.408151E-03 3.433291E-03 3.450060E-03 3.453498E-03 3.611810E-03 3.881131E-03 3.979745E-03 4.011142E-03 Phonon frequencies in cm-1 : - 8.210768E+00 9.551050E+00 1.850513E+01 7.990715E+01 1.030217E+02 - 1.036440E+02 1.160756E+02 1.182819E+02 1.207816E+02 1.216201E+02 - 1.239005E+02 1.248136E+02 1.334922E+02 1.856090E+02 1.928510E+02 - 2.142852E+02 2.427980E+02 2.495806E+02 2.509174E+02 2.821255E+02 - 3.097655E+02 3.131333E+02 3.291190E+02 3.793058E+02 3.800419E+02 - 3.811237E+02 4.047389E+02 4.108844E+02 7.480026E+02 7.535203E+02 - 7.572006E+02 7.579553E+02 7.927007E+02 8.518098E+02 8.734530E+02 - 8.803440E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0500 Speed of sound for this q and mode: in atomic units: 0.8395479685E-03 in SI units m/s: 1836.67175 Partial Debye temperature for this q and mode: in atomic units: 0.3201350240E-03 in SI units K : 101.09053 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0500 Speed of sound for this q and mode: in atomic units: 0.9765913087E-03 in SI units m/s: 2136.48026 Partial Debye temperature for this q and mode: in atomic units: 0.3723921608E-03 in SI units K : 117.59200 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0500 Speed of sound for this q and mode: in atomic units: 0.1892143077E-02 in SI units m/s: 4139.42486 Partial Debye temperature for this q and mode: in atomic units: 0.7215088264E-03 in SI units K : 227.83420 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.06250 Phonon energies in Hartree : 4.691787E-05 5.437509E-05 1.049492E-04 3.647040E-04 4.688473E-04 4.732544E-04 5.263331E-04 5.368595E-04 5.525656E-04 5.527979E-04 5.639281E-04 5.708882E-04 6.121335E-04 8.450893E-04 8.813446E-04 9.732075E-04 1.102397E-03 1.137679E-03 1.147244E-03 1.285672E-03 1.402931E-03 1.427698E-03 1.508771E-03 1.727235E-03 1.729530E-03 1.737174E-03 1.842566E-03 1.871221E-03 3.407831E-03 3.433457E-03 3.449619E-03 3.454860E-03 3.610012E-03 3.880783E-03 3.979889E-03 4.011602E-03 Phonon frequencies in cm-1 : - 1.029728E+01 1.193395E+01 2.303368E+01 8.004327E+01 1.029001E+02 - 1.038673E+02 1.155168E+02 1.178270E+02 1.212741E+02 1.213251E+02 - 1.237679E+02 1.252955E+02 1.343478E+02 1.854757E+02 1.934328E+02 - 2.135944E+02 2.419481E+02 2.496916E+02 2.517909E+02 2.821724E+02 - 3.079078E+02 3.133436E+02 3.311369E+02 3.790842E+02 3.795879E+02 - 3.812656E+02 4.043965E+02 4.106855E+02 7.479324E+02 7.535566E+02 - 7.571039E+02 7.582542E+02 7.923060E+02 8.517333E+02 8.734847E+02 - 8.804449E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0625 Speed of sound for this q and mode: in atomic units: 0.8423147009E-03 in SI units m/s: 1842.72450 Partial Debye temperature for this q and mode: in atomic units: 0.3211900298E-03 in SI units K : 101.42367 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0625 Speed of sound for this q and mode: in atomic units: 0.9761937600E-03 in SI units m/s: 2135.61055 Partial Debye temperature for this q and mode: in atomic units: 0.3722405682E-03 in SI units K : 117.54414 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0625 Speed of sound for this q and mode: in atomic units: 0.1884148350E-02 in SI units m/s: 4121.93487 Partial Debye temperature for this q and mode: in atomic units: 0.7184602906E-03 in SI units K : 226.87155 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.07500 Phonon energies in Hartree : 5.651985E-05 6.521512E-05 1.252836E-04 3.654982E-04 4.681684E-04 4.744727E-04 5.237374E-04 5.343603E-04 5.500378E-04 5.553080E-04 5.640632E-04 5.737258E-04 6.161825E-04 8.445660E-04 8.844509E-04 9.694486E-04 1.098139E-03 1.137996E-03 1.151854E-03 1.285938E-03 1.394271E-03 1.429075E-03 1.518171E-03 1.726013E-03 1.727005E-03 1.737914E-03 1.840650E-03 1.870162E-03 3.407439E-03 3.433662E-03 3.449158E-03 3.456480E-03 3.607833E-03 3.880323E-03 3.980070E-03 4.012148E-03 Phonon frequencies in cm-1 : - 1.240467E+01 1.431307E+01 2.749658E+01 8.021758E+01 1.027511E+02 - 1.041347E+02 1.149471E+02 1.172785E+02 1.207193E+02 1.218760E+02 - 1.237976E+02 1.259183E+02 1.352364E+02 1.853608E+02 1.941145E+02 - 2.127694E+02 2.410136E+02 2.497612E+02 2.528026E+02 2.822309E+02 - 3.060070E+02 3.136458E+02 3.332000E+02 3.788160E+02 3.790338E+02 - 3.814279E+02 4.039759E+02 4.104532E+02 7.478465E+02 7.536017E+02 - 7.570026E+02 7.586097E+02 7.918279E+02 8.516325E+02 8.735243E+02 - 8.805646E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0750 Speed of sound for this q and mode: in atomic units: 0.8455822043E-03 in SI units m/s: 1849.87279 Partial Debye temperature for this q and mode: in atomic units: 0.3224359887E-03 in SI units K : 101.81711 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0750 Speed of sound for this q and mode: in atomic units: 0.9756704067E-03 in SI units m/s: 2134.46562 Partial Debye temperature for this q and mode: in atomic units: 0.3720410039E-03 in SI units K : 117.48112 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0750 Speed of sound for this q and mode: in atomic units: 0.1874343513E-02 in SI units m/s: 4100.48491 Partial Debye temperature for this q and mode: in atomic units: 0.7147215262E-03 in SI units K : 225.69094 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.08750 Phonon energies in Hartree : 6.622866E-05 7.603235E-05 1.452561E-04 3.664875E-04 4.673642E-04 4.758747E-04 5.211014E-04 5.314575E-04 5.468900E-04 5.578420E-04 5.649230E-04 5.768459E-04 6.202591E-04 8.442376E-04 8.879537E-04 9.651154E-04 1.093578E-03 1.138081E-03 1.157021E-03 1.286261E-03 1.385630E-03 1.430794E-03 1.527670E-03 1.724029E-03 1.724585E-03 1.738718E-03 1.838375E-03 1.868975E-03 3.406970E-03 3.433909E-03 3.448720E-03 3.458338E-03 3.605287E-03 3.879733E-03 3.980289E-03 4.012771E-03 Phonon frequencies in cm-1 : - 1.453551E+01 1.668717E+01 3.188003E+01 8.043472E+01 1.025746E+02 - 1.044424E+02 1.143685E+02 1.166414E+02 1.200285E+02 1.224322E+02 - 1.239863E+02 1.266031E+02 1.361311E+02 1.852887E+02 1.948833E+02 - 2.118183E+02 2.400127E+02 2.497800E+02 2.539368E+02 2.823016E+02 - 3.041107E+02 3.140229E+02 3.352849E+02 3.783806E+02 3.785026E+02 - 3.816045E+02 4.034766E+02 4.101925E+02 7.477436E+02 7.536560E+02 - 7.569066E+02 7.590176E+02 7.912689E+02 8.515029E+02 8.735725E+02 - 8.807013E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0875 Speed of sound for this q and mode: in atomic units: 0.8492860564E-03 in SI units m/s: 1857.97568 Partial Debye temperature for this q and mode: in atomic units: 0.3238483353E-03 in SI units K : 102.26309 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0875 Speed of sound for this q and mode: in atomic units: 0.9750040835E-03 in SI units m/s: 2133.00791 Partial Debye temperature for this q and mode: in atomic units: 0.3717869227E-03 in SI units K : 117.40089 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.0875 Speed of sound for this q and mode: in atomic units: 0.1862698087E-02 in SI units m/s: 4075.00831 Partial Debye temperature for this q and mode: in atomic units: 0.7102809122E-03 in SI units K : 224.28871 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.10000 Phonon energies in Hartree : 7.605238E-05 8.682006E-05 1.648006E-04 3.676974E-04 4.664337E-04 4.774375E-04 5.184286E-04 5.281820E-04 5.434356E-04 5.603948E-04 5.663004E-04 5.800652E-04 6.242545E-04 8.442268E-04 8.917894E-04 9.602433E-04 1.088778E-03 1.137916E-03 1.162672E-03 1.286643E-03 1.377128E-03 1.432840E-03 1.537204E-03 1.720605E-03 1.722960E-03 1.739556E-03 1.835743E-03 1.867682E-03 3.406414E-03 3.434200E-03 3.448355E-03 3.460415E-03 3.602385E-03 3.878989E-03 3.980551E-03 4.013460E-03 Phonon frequencies in cm-1 : - 1.669157E+01 1.905480E+01 3.616955E+01 8.070025E+01 1.023704E+02 - 1.047854E+02 1.137819E+02 1.159225E+02 1.192703E+02 1.229924E+02 - 1.242886E+02 1.273096E+02 1.370080E+02 1.852864E+02 1.957252E+02 - 2.107490E+02 2.389591E+02 2.497436E+02 2.551771E+02 2.823854E+02 - 3.022447E+02 3.144719E+02 3.373773E+02 3.776292E+02 3.781460E+02 - 3.817885E+02 4.028990E+02 4.099088E+02 7.476216E+02 7.537198E+02 - 7.568265E+02 7.594733E+02 7.906322E+02 8.513396E+02 8.736299E+02 - 8.808527E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1000 Speed of sound for this q and mode: in atomic units: 0.8533532580E-03 in SI units m/s: 1866.87346 Partial Debye temperature for this q and mode: in atomic units: 0.3253992339E-03 in SI units K : 102.75283 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1000 Speed of sound for this q and mode: in atomic units: 0.9741731923E-03 in SI units m/s: 2131.19017 Partial Debye temperature for this q and mode: in atomic units: 0.3714700887E-03 in SI units K : 117.30084 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1000 Speed of sound for this q and mode: in atomic units: 0.1849161508E-02 in SI units m/s: 4045.39446 Partial Debye temperature for this q and mode: in atomic units: 0.7051191664E-03 in SI units K : 222.65876 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.11250 Phonon energies in Hartree : 8.599509E-05 9.757024E-05 1.838461E-04 3.691583E-04 4.653764E-04 4.791297E-04 5.157175E-04 5.245782E-04 5.398591E-04 5.629635E-04 5.680635E-04 5.832357E-04 6.280642E-04 8.446640E-04 8.958890E-04 9.548669E-04 1.083787E-03 1.137496E-03 1.168731E-03 1.287088E-03 1.368851E-03 1.435214E-03 1.546729E-03 1.716741E-03 1.721149E-03 1.740394E-03 1.832759E-03 1.866305E-03 3.405760E-03 3.434536E-03 3.448115E-03 3.462692E-03 3.599144E-03 3.878066E-03 3.980860E-03 4.014207E-03 Phonon frequencies in cm-1 : - 1.887374E+01 2.141419E+01 4.034956E+01 8.102089E+01 1.021383E+02 - 1.051568E+02 1.131869E+02 1.151316E+02 1.184854E+02 1.235562E+02 - 1.246755E+02 1.280054E+02 1.378442E+02 1.853823E+02 1.966249E+02 - 2.095691E+02 2.378637E+02 2.496514E+02 2.565069E+02 2.824831E+02 - 3.004280E+02 3.149931E+02 3.394679E+02 3.767811E+02 3.777486E+02 - 3.819724E+02 4.022442E+02 4.096066E+02 7.474780E+02 7.537934E+02 - 7.567737E+02 7.599732E+02 7.899209E+02 8.511370E+02 8.736977E+02 - 8.810165E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1125 Speed of sound for this q and mode: in atomic units: 0.8577035438E-03 in SI units m/s: 1876.39054 Partial Debye temperature for this q and mode: in atomic units: 0.3270580776E-03 in SI units K : 103.27665 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1125 Speed of sound for this q and mode: in atomic units: 0.9731525398E-03 in SI units m/s: 2128.95730 Partial Debye temperature for this q and mode: in atomic units: 0.3710808952E-03 in SI units K : 117.17794 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1125 Speed of sound for this q and mode: in atomic units: 0.1833656706E-02 in SI units m/s: 4011.47474 Partial Debye temperature for this q and mode: in atomic units: 0.6992069012E-03 in SI units K : 220.79181 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.12500 Phonon energies in Hartree : 9.605666E-05 1.082734E-04 2.023145E-04 3.709076E-04 4.641916E-04 4.809053E-04 5.129554E-04 5.207171E-04 5.362636E-04 5.655459E-04 5.701374E-04 5.862262E-04 6.315887E-04 8.456807E-04 9.001771E-04 9.490214E-04 1.078641E-03 1.136829E-03 1.175124E-03 1.287602E-03 1.360872E-03 1.437926E-03 1.556214E-03 1.712445E-03 1.719164E-03 1.741197E-03 1.829434E-03 1.864864E-03 3.404996E-03 3.434917E-03 3.448051E-03 3.465155E-03 3.595581E-03 3.876935E-03 3.981220E-03 4.014998E-03 Phonon frequencies in cm-1 : - 2.108200E+01 2.376326E+01 4.440291E+01 8.140481E+01 1.018783E+02 - 1.055465E+02 1.125807E+02 1.142842E+02 1.176963E+02 1.241230E+02 - 1.251307E+02 1.286618E+02 1.386177E+02 1.856055E+02 1.975660E+02 - 2.082861E+02 2.367344E+02 2.495051E+02 2.579099E+02 2.825959E+02 - 2.986769E+02 3.155882E+02 3.415496E+02 3.758382E+02 3.773129E+02 - 3.821486E+02 4.015143E+02 4.092904E+02 7.473101E+02 7.538772E+02 - 7.567597E+02 7.605136E+02 7.891388E+02 8.508889E+02 8.737768E+02 - 8.811902E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1250 Speed of sound for this q and mode: in atomic units: 0.8622506806E-03 in SI units m/s: 1886.33827 Partial Debye temperature for this q and mode: in atomic units: 0.3287919841E-03 in SI units K : 103.82417 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1250 Speed of sound for this q and mode: in atomic units: 0.9719137637E-03 in SI units m/s: 2126.24724 Partial Debye temperature for this q and mode: in atomic units: 0.3706085271E-03 in SI units K : 117.02878 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1250 Speed of sound for this q and mode: in atomic units: 0.1816072237E-02 in SI units m/s: 3973.00535 Partial Debye temperature for this q and mode: in atomic units: 0.6925016212E-03 in SI units K : 218.67446 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.13750 Phonon energies in Hartree : 1.062325E-04 1.189184E-04 2.201174E-04 3.729915E-04 4.628792E-04 4.826926E-04 5.100972E-04 5.167295E-04 5.327109E-04 5.681396E-04 5.724686E-04 5.889191E-04 6.347441E-04 8.473991E-04 9.045723E-04 9.427445E-04 1.073368E-03 1.135930E-03 1.181777E-03 1.288189E-03 1.353264E-03 1.440984E-03 1.565635E-03 1.707727E-03 1.717018E-03 1.741929E-03 1.825780E-03 1.863375E-03 3.404111E-03 3.435346E-03 3.448211E-03 3.467789E-03 3.591713E-03 3.875568E-03 3.981638E-03 4.015823E-03 Phonon frequencies in cm-1 : - 2.331534E+01 2.609956E+01 4.831018E+01 8.186218E+01 1.015902E+02 - 1.059388E+02 1.119534E+02 1.134090E+02 1.169165E+02 1.246922E+02 - 1.256423E+02 1.292528E+02 1.393102E+02 1.859826E+02 1.985307E+02 - 2.069085E+02 2.355769E+02 2.493078E+02 2.593701E+02 2.827248E+02 - 2.970071E+02 3.162594E+02 3.436171E+02 3.748028E+02 3.768420E+02 - 3.823092E+02 4.007123E+02 4.089635E+02 7.471160E+02 7.539712E+02 - 7.567947E+02 7.610917E+02 7.882900E+02 8.505889E+02 8.738686E+02 - 8.813712E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1375 Speed of sound for this q and mode: in atomic units: 0.8669037173E-03 in SI units m/s: 1896.51768 Partial Debye temperature for this q and mode: in atomic units: 0.3305662723E-03 in SI units K : 104.38445 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1375 Speed of sound for this q and mode: in atomic units: 0.9704256690E-03 in SI units m/s: 2122.99175 Partial Debye temperature for this q and mode: in atomic units: 0.3700410894E-03 in SI units K : 116.84960 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1375 Speed of sound for this q and mode: in atomic units: 0.1796253719E-02 in SI units m/s: 3929.64855 Partial Debye temperature for this q and mode: in atomic units: 0.6849444572E-03 in SI units K : 216.28810 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.15000 Phonon energies in Hartree : 1.165136E-04 1.294924E-04 2.371526E-04 3.754683E-04 4.614394E-04 4.843707E-04 5.070140E-04 5.128814E-04 5.292419E-04 5.707424E-04 5.750022E-04 5.912118E-04 6.374787E-04 8.499196E-04 9.089870E-04 9.360782E-04 1.067981E-03 1.134817E-03 1.188622E-03 1.288857E-03 1.346098E-03 1.444398E-03 1.574970E-03 1.702602E-03 1.714729E-03 1.742552E-03 1.821814E-03 1.861850E-03 3.403102E-03 3.435821E-03 3.448633E-03 3.470586E-03 3.587562E-03 3.873934E-03 3.982120E-03 4.016670E-03 Phonon frequencies in cm-1 : - 2.557177E+01 2.842029E+01 5.204898E+01 8.240576E+01 1.012742E+02 - 1.063071E+02 1.112767E+02 1.125645E+02 1.161552E+02 1.252635E+02 - 1.261984E+02 1.297560E+02 1.399104E+02 1.865358E+02 1.994996E+02 - 2.054454E+02 2.343947E+02 2.490636E+02 2.608723E+02 2.828714E+02 - 2.954343E+02 3.170088E+02 3.456661E+02 3.736780E+02 3.763394E+02 - 3.824460E+02 3.998419E+02 4.086288E+02 7.468945E+02 7.540755E+02 - 7.568875E+02 7.617056E+02 7.873789E+02 8.502303E+02 8.739743E+02 - 8.815571E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1500 Speed of sound for this q and mode: in atomic units: 0.8715681493E-03 in SI units m/s: 1906.72202 Partial Debye temperature for this q and mode: in atomic units: 0.3323449057E-03 in SI units K : 104.94610 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1500 Speed of sound for this q and mode: in atomic units: 0.9686545662E-03 in SI units m/s: 2119.11712 Partial Debye temperature for this q and mode: in atomic units: 0.3693657354E-03 in SI units K : 116.63634 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1500 Speed of sound for this q and mode: in atomic units: 0.1773996228E-02 in SI units m/s: 3880.95603 Partial Debye temperature for this q and mode: in atomic units: 0.6764572677E-03 in SI units K : 213.60806 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.16250 Phonon energies in Hartree : 1.268862E-04 1.399807E-04 2.533013E-04 3.784105E-04 4.598732E-04 4.857223E-04 5.034762E-04 5.096379E-04 5.258860E-04 5.733517E-04 5.776588E-04 5.930252E-04 6.397928E-04 8.533084E-04 9.133286E-04 9.290696E-04 1.062487E-03 1.133511E-03 1.195591E-03 1.289612E-03 1.339448E-03 1.448179E-03 1.584203E-03 1.697086E-03 1.712313E-03 1.743032E-03 1.817557E-03 1.860299E-03 3.401971E-03 3.436341E-03 3.449347E-03 3.473540E-03 3.583149E-03 3.872002E-03 3.982672E-03 4.017528E-03 Phonon frequencies in cm-1 : - 2.784829E+01 3.072222E+01 5.559321E+01 8.305150E+01 1.009305E+02 - 1.066037E+02 1.105003E+02 1.118526E+02 1.154186E+02 1.258362E+02 - 1.267814E+02 1.301540E+02 1.404183E+02 1.872795E+02 2.004525E+02 - 2.039072E+02 2.331889E+02 2.487769E+02 2.624018E+02 2.830371E+02 - 2.939749E+02 3.178386E+02 3.476925E+02 3.724673E+02 3.758092E+02 - 3.825513E+02 3.989076E+02 4.082884E+02 7.466464E+02 7.541898E+02 - 7.570443E+02 7.623539E+02 7.864104E+02 8.498062E+02 8.740955E+02 - 8.817454E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1625 Speed of sound for this q and mode: in atomic units: 0.8761469681E-03 in SI units m/s: 1916.73906 Partial Debye temperature for this q and mode: in atomic units: 0.3340908932E-03 in SI units K : 105.49743 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1625 Speed of sound for this q and mode: in atomic units: 0.9665646341E-03 in SI units m/s: 2114.54500 Partial Debye temperature for this q and mode: in atomic units: 0.3685688060E-03 in SI units K : 116.38469 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1625 Speed of sound for this q and mode: in atomic units: 0.1749041489E-02 in SI units m/s: 3826.36277 Partial Debye temperature for this q and mode: in atomic units: 0.6669415685E-03 in SI units K : 210.60324 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.17500 Phonon energies in Hartree : 1.373320E-04 1.503669E-04 2.684262E-04 3.819066E-04 4.581821E-04 4.863539E-04 4.994510E-04 5.074464E-04 5.226652E-04 5.759647E-04 5.802958E-04 5.943365E-04 6.417511E-04 8.575870E-04 9.175010E-04 9.217721E-04 1.056881E-03 1.132033E-03 1.202620E-03 1.290461E-03 1.333391E-03 1.452335E-03 1.593318E-03 1.691196E-03 1.709791E-03 1.743333E-03 1.813032E-03 1.858729E-03 3.400731E-03 3.436906E-03 3.450368E-03 3.476650E-03 3.578497E-03 3.869740E-03 3.983300E-03 4.018385E-03 Phonon frequencies in cm-1 : - 3.014090E+01 3.300172E+01 5.891275E+01 8.381882E+01 1.005594E+02 - 1.067423E+02 1.096168E+02 1.113716E+02 1.147118E+02 1.264096E+02 - 1.273602E+02 1.304418E+02 1.408481E+02 1.882186E+02 2.013682E+02 - 2.023056E+02 2.319586E+02 2.484525E+02 2.639447E+02 2.832234E+02 - 2.926454E+02 3.187506E+02 3.496929E+02 3.711747E+02 3.752557E+02 - 3.826175E+02 3.979144E+02 4.079438E+02 7.463742E+02 7.543137E+02 - 7.572682E+02 7.630365E+02 7.853894E+02 8.493099E+02 8.742333E+02 - 8.819337E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1750 Speed of sound for this q and mode: in atomic units: 0.8805415728E-03 in SI units m/s: 1926.35310 Partial Debye temperature for this q and mode: in atomic units: 0.3357666365E-03 in SI units K : 106.02659 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1750 Speed of sound for this q and mode: in atomic units: 0.9641183078E-03 in SI units m/s: 2109.19319 Partial Debye temperature for this q and mode: in atomic units: 0.3676359770E-03 in SI units K : 116.09012 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1750 Speed of sound for this q and mode: in atomic units: 0.1721087675E-02 in SI units m/s: 3765.20845 Partial Debye temperature for this q and mode: in atomic units: 0.6562822672E-03 in SI units K : 207.23730 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.18750 Phonon energies in Hartree : 1.478284E-04 1.606326E-04 2.823754E-04 3.860572E-04 4.563690E-04 4.856350E-04 4.953878E-04 5.065109E-04 5.195964E-04 5.785783E-04 5.826228E-04 5.952659E-04 6.434843E-04 8.627285E-04 9.142451E-04 9.214075E-04 1.051153E-03 1.130404E-03 1.209651E-03 1.291407E-03 1.328005E-03 1.456871E-03 1.602299E-03 1.684955E-03 1.707187E-03 1.743423E-03 1.808262E-03 1.857143E-03 3.399401E-03 3.437511E-03 3.451695E-03 3.479921E-03 3.573631E-03 3.867120E-03 3.984009E-03 4.019232E-03 Phonon frequencies in cm-1 : - 3.244459E+01 3.525477E+01 6.197424E+01 8.472976E+01 1.001614E+02 - 1.065846E+02 1.087250E+02 1.111663E+02 1.140382E+02 1.269833E+02 - 1.278709E+02 1.306458E+02 1.412285E+02 1.893470E+02 2.006536E+02 - 2.022256E+02 2.307014E+02 2.480949E+02 2.654876E+02 2.834312E+02 - 2.914634E+02 3.197462E+02 3.516641E+02 3.698050E+02 3.746842E+02 - 3.826371E+02 3.968677E+02 4.075957E+02 7.460822E+02 7.544464E+02 - 7.575596E+02 7.637543E+02 7.843214E+02 8.487348E+02 8.743890E+02 - 8.821195E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1875 Speed of sound for this q and mode: in atomic units: 0.8846525313E-03 in SI units m/s: 1935.34661 Partial Debye temperature for this q and mode: in atomic units: 0.3373342203E-03 in SI units K : 106.52160 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1875 Speed of sound for this q and mode: in atomic units: 0.9612766770E-03 in SI units m/s: 2102.97658 Partial Debye temperature for this q and mode: in atomic units: 0.3665524111E-03 in SI units K : 115.74796 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.1875 Speed of sound for this q and mode: in atomic units: 0.1689824897E-02 in SI units m/s: 3696.81515 Partial Debye temperature for this q and mode: in atomic units: 0.6443611970E-03 in SI units K : 203.47293 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.20000 Phonon energies in Hartree : 1.583481E-04 1.707573E-04 2.949952E-04 3.909614E-04 4.544374E-04 4.829731E-04 4.918851E-04 5.068516E-04 5.166920E-04 5.811891E-04 5.840665E-04 5.962259E-04 6.451720E-04 8.686594E-04 9.065535E-04 9.249550E-04 1.045286E-03 1.128642E-03 1.216625E-03 1.292449E-03 1.323378E-03 1.461792E-03 1.611133E-03 1.678387E-03 1.704527E-03 1.743270E-03 1.803275E-03 1.855542E-03 3.398006E-03 3.438151E-03 3.453318E-03 3.483361E-03 3.568577E-03 3.864113E-03 3.984805E-03 4.020058E-03 Phonon frequencies in cm-1 : - 3.475339E+01 3.747690E+01 6.474397E+01 8.580612E+01 9.973748E+01 - 1.060003E+02 1.079563E+02 1.112411E+02 1.134008E+02 1.275563E+02 - 1.281878E+02 1.308565E+02 1.415989E+02 1.906487E+02 1.989655E+02 - 2.030042E+02 2.294139E+02 2.477082E+02 2.670182E+02 2.836598E+02 - 2.904479E+02 3.208262E+02 3.536028E+02 3.683634E+02 3.741005E+02 - 3.826035E+02 3.957731E+02 4.072443E+02 7.457762E+02 7.545870E+02 - 7.579157E+02 7.645094E+02 7.832122E+02 8.480748E+02 8.745637E+02 - 8.823008E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2000 Speed of sound for this q and mode: in atomic units: 0.8883801840E-03 in SI units m/s: 1943.50156 Partial Debye temperature for this q and mode: in atomic units: 0.3387556426E-03 in SI units K : 106.97044 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2000 Speed of sound for this q and mode: in atomic units: 0.9579998762E-03 in SI units m/s: 2095.80795 Partial Debye temperature for this q and mode: in atomic units: 0.3653029069E-03 in SI units K : 115.35340 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2000 Speed of sound for this q and mode: in atomic units: 0.1655011697E-02 in SI units m/s: 3620.65461 Partial Debye temperature for this q and mode: in atomic units: 0.6310862858E-03 in SI units K : 199.28105 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.21250 Phonon energies in Hartree : 1.688594E-04 1.807190E-04 3.061571E-04 3.966906E-04 4.523923E-04 4.785970E-04 4.889630E-04 5.082483E-04 5.139597E-04 5.837933E-04 5.838820E-04 5.978326E-04 6.470125E-04 8.752653E-04 8.987666E-04 9.280603E-04 1.039261E-03 1.126763E-03 1.223489E-03 1.293566E-03 1.319609E-03 1.467098E-03 1.619803E-03 1.671516E-03 1.701843E-03 1.742845E-03 1.798097E-03 1.853923E-03 3.396579E-03 3.438820E-03 3.455211E-03 3.486988E-03 3.563364E-03 3.860694E-03 3.985691E-03 4.020854E-03 Phonon frequencies in cm-1 : - 3.706035E+01 3.966324E+01 6.719371E+01 8.706352E+01 9.928863E+01 - 1.050399E+02 1.073150E+02 1.115476E+02 1.128011E+02 1.281278E+02 - 1.281473E+02 1.312091E+02 1.420028E+02 1.920985E+02 1.972565E+02 - 2.036857E+02 2.280914E+02 2.472959E+02 2.685247E+02 2.839049E+02 - 2.896206E+02 3.219908E+02 3.555056E+02 3.668555E+02 3.735113E+02 - 3.825102E+02 3.946366E+02 4.068891E+02 7.454629E+02 7.547337E+02 - 7.583311E+02 7.653055E+02 7.820680E+02 8.473244E+02 8.747580E+02 - 8.824756E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2125 Speed of sound for this q and mode: in atomic units: 0.8916250906E-03 in SI units m/s: 1950.60041 Partial Debye temperature for this q and mode: in atomic units: 0.3399929849E-03 in SI units K : 107.36117 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2125 Speed of sound for this q and mode: in atomic units: 0.9542474423E-03 in SI units m/s: 2087.59878 Partial Debye temperature for this q and mode: in atomic units: 0.3638720351E-03 in SI units K : 114.90156 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2125 Speed of sound for this q and mode: in atomic units: 0.1616595646E-02 in SI units m/s: 3536.61216 Partial Debye temperature for this q and mode: in atomic units: 0.6164375419E-03 in SI units K : 194.65535 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.22500 Phonon energies in Hartree : 1.793263E-04 1.904936E-04 3.157940E-04 4.032509E-04 4.502388E-04 4.732861E-04 4.862076E-04 5.103679E-04 5.114023E-04 5.818114E-04 5.863872E-04 6.002690E-04 6.491913E-04 8.823970E-04 8.909570E-04 9.306602E-04 1.033055E-03 1.124781E-03 1.230193E-03 1.294702E-03 1.316822E-03 1.472787E-03 1.628291E-03 1.664371E-03 1.699169E-03 1.742122E-03 1.792755E-03 1.852283E-03 3.395152E-03 3.439508E-03 3.457339E-03 3.490826E-03 3.558021E-03 3.856840E-03 3.986667E-03 4.021612E-03 Phonon frequencies in cm-1 : - 3.935758E+01 4.180850E+01 6.930876E+01 8.850335E+01 9.881600E+01 - 1.038743E+02 1.067102E+02 1.120128E+02 1.122398E+02 1.276928E+02 - 1.286971E+02 1.317438E+02 1.424810E+02 1.936638E+02 1.955425E+02 - 2.042563E+02 2.267294E+02 2.468610E+02 2.699963E+02 2.841543E+02 - 2.890090E+02 3.232395E+02 3.573685E+02 3.652873E+02 3.729246E+02 - 3.823516E+02 3.934643E+02 4.065291E+02 7.451498E+02 7.548848E+02 - 7.587981E+02 7.661476E+02 7.808953E+02 8.464786E+02 8.749724E+02 - 8.826418E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2250 Speed of sound for this q and mode: in atomic units: 0.8942883314E-03 in SI units m/s: 1956.42676 Partial Debye temperature for this q and mode: in atomic units: 0.3410085274E-03 in SI units K : 107.68185 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2250 Speed of sound for this q and mode: in atomic units: 0.9499786203E-03 in SI units m/s: 2078.25992 Partial Debye temperature for this q and mode: in atomic units: 0.3622442550E-03 in SI units K : 114.38755 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2250 Speed of sound for this q and mode: in atomic units: 0.1574843392E-02 in SI units m/s: 3445.27112 Partial Debye temperature for this q and mode: in atomic units: 0.6005166424E-03 in SI units K : 189.62793 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.23750 Phonon energies in Hartree : 1.897087E-04 2.000550E-04 3.239312E-04 4.105525E-04 4.479811E-04 4.675448E-04 4.834191E-04 5.090163E-04 5.129443E-04 5.781669E-04 5.889667E-04 6.032132E-04 6.518613E-04 8.831992E-04 8.898710E-04 9.327284E-04 1.026648E-03 1.122705E-03 1.236693E-03 1.295751E-03 1.315182E-03 1.478854E-03 1.636572E-03 1.656979E-03 1.696553E-03 1.741078E-03 1.787280E-03 1.850612E-03 3.393760E-03 3.440203E-03 3.459656E-03 3.494902E-03 3.552580E-03 3.852534E-03 3.987736E-03 4.022323E-03 Phonon frequencies in cm-1 : - 4.163624E+01 4.390700E+01 7.109469E+01 9.010586E+01 9.832050E+01 - 1.026142E+02 1.060982E+02 1.117162E+02 1.125783E+02 1.268930E+02 - 1.292633E+02 1.323900E+02 1.430670E+02 1.938398E+02 1.953041E+02 - 2.047102E+02 2.253232E+02 2.464053E+02 2.714228E+02 2.843844E+02 - 2.886490E+02 3.245709E+02 3.591861E+02 3.636649E+02 3.723504E+02 - 3.821225E+02 3.922626E+02 4.061625E+02 7.448443E+02 7.550374E+02 - 7.593068E+02 7.670423E+02 7.797012E+02 8.455335E+02 8.752068E+02 - 8.827978E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2375 Speed of sound for this q and mode: in atomic units: 0.8962716836E-03 in SI units m/s: 1960.76572 Partial Debye temperature for this q and mode: in atomic units: 0.3417648159E-03 in SI units K : 107.92067 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0000 0.2375 Speed of sound for this q and mode: in atomic units: 0.9451526017E-03 in SI units m/s: 2067.70208 Partial Debye temperature for this q and mode: in atomic units: 0.3604040057E-03 in SI units K : 113.80645 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.25000 Phonon energies in Hartree : 1.999621E-04 2.093758E-04 3.306904E-04 4.184025E-04 4.456178E-04 4.616201E-04 4.805673E-04 5.067907E-04 5.158089E-04 5.733403E-04 5.915277E-04 6.063277E-04 6.551373E-04 8.755681E-04 8.974524E-04 9.343071E-04 1.020020E-03 1.120541E-03 1.242946E-03 1.296567E-03 1.314872E-03 1.485287E-03 1.644609E-03 1.649369E-03 1.694056E-03 1.739694E-03 1.781700E-03 1.848902E-03 3.392437E-03 3.440891E-03 3.462113E-03 3.499253E-03 3.547077E-03 3.847760E-03 3.988894E-03 4.022980E-03 Phonon frequencies in cm-1 : - 4.388660E+01 4.595267E+01 7.257816E+01 9.182873E+01 9.780180E+01 - 1.013139E+02 1.054723E+02 1.112277E+02 1.132070E+02 1.258337E+02 - 1.298253E+02 1.330736E+02 1.437860E+02 1.921650E+02 1.969680E+02 - 2.050567E+02 2.238686E+02 2.459302E+02 2.727952E+02 2.845636E+02 - 2.885810E+02 3.259829E+02 3.609499E+02 3.619946E+02 3.718024E+02 - 3.818186E+02 3.910380E+02 4.057871E+02 7.445539E+02 7.551882E+02 - 7.598460E+02 7.679973E+02 7.784933E+02 8.444858E+02 8.754609E+02 - 8.829421E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.26250 Phonon energies in Hartree : 2.100379E-04 2.184263E-04 3.362622E-04 4.265288E-04 4.431298E-04 4.556733E-04 4.776661E-04 5.047046E-04 5.188576E-04 5.676670E-04 5.940658E-04 6.093940E-04 6.590977E-04 8.681381E-04 9.047981E-04 9.355749E-04 1.013156E-03 1.118289E-03 1.248917E-03 1.297056E-03 1.316006E-03 1.492074E-03 1.641567E-03 1.652331E-03 1.691775E-03 1.737950E-03 1.776047E-03 1.847139E-03 3.391214E-03 3.441551E-03 3.464653E-03 3.503918E-03 3.541549E-03 3.842509E-03 3.990138E-03 4.023577E-03 Phonon frequencies in cm-1 : - 4.609798E+01 4.793904E+01 7.380102E+01 9.361225E+01 9.725575E+01 - 1.000087E+02 1.048356E+02 1.107699E+02 1.138761E+02 1.245885E+02 - 1.303824E+02 1.337465E+02 1.446552E+02 1.905343E+02 1.985802E+02 - 2.053350E+02 2.223620E+02 2.454360E+02 2.741056E+02 2.846708E+02 - 2.888300E+02 3.274723E+02 3.602823E+02 3.626448E+02 3.713016E+02 - 3.814360E+02 3.897973E+02 4.054001E+02 7.442855E+02 7.553332E+02 - 7.604033E+02 7.690211E+02 7.772801E+02 8.433332E+02 8.757340E+02 - 8.830731E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.27500 Phonon energies in Hartree : 2.198835E-04 2.271756E-04 3.408648E-04 4.346140E-04 4.404464E-04 4.498808E-04 4.747352E-04 5.027233E-04 5.220225E-04 5.614635E-04 5.965763E-04 6.122785E-04 6.637870E-04 8.609812E-04 9.113211E-04 9.369909E-04 1.006042E-03 1.115948E-03 1.254573E-03 1.297255E-03 1.318540E-03 1.499195E-03 1.633600E-03 1.659593E-03 1.689882E-03 1.735835E-03 1.770352E-03 1.845307E-03 3.390122E-03 3.442161E-03 3.467218E-03 3.508936E-03 3.536038E-03 3.836774E-03 3.991463E-03 4.024108E-03 Phonon frequencies in cm-1 : - 4.825885E+01 4.985928E+01 7.481118E+01 9.538674E+01 9.666681E+01 - 9.873741E+01 1.041923E+02 1.103350E+02 1.145707E+02 1.232270E+02 - 1.309334E+02 1.343796E+02 1.456844E+02 1.889635E+02 2.000119E+02 - 2.056457E+02 2.208008E+02 2.449223E+02 2.753469E+02 2.847146E+02 - 2.893860E+02 3.290352E+02 3.585338E+02 3.642386E+02 3.708862E+02 - 3.809717E+02 3.885474E+02 4.049981E+02 7.440458E+02 7.554671E+02 - 7.609663E+02 7.701225E+02 7.760706E+02 8.420745E+02 8.760249E+02 - 8.831896E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.28750 Phonon energies in Hartree : 2.294424E-04 2.355908E-04 3.447104E-04 4.373548E-04 4.423172E-04 4.445490E-04 4.717934E-04 5.007936E-04 5.252543E-04 5.550697E-04 5.990545E-04 6.149054E-04 6.692164E-04 8.541667E-04 9.160376E-04 9.394501E-04 9.986717E-04 1.113513E-03 1.259887E-03 1.297295E-03 1.322313E-03 1.506628E-03 1.625493E-03 1.666054E-03 1.688749E-03 1.733337E-03 1.764647E-03 1.843391E-03 3.389187E-03 3.442692E-03 3.469753E-03 3.514347E-03 3.530591E-03 3.830554E-03 3.992863E-03 4.024567E-03 Phonon frequencies in cm-1 : - 5.035679E+01 5.170620E+01 7.565519E+01 9.598827E+01 9.707740E+01 - 9.756722E+01 1.035467E+02 1.099115E+02 1.152800E+02 1.218237E+02 - 1.314773E+02 1.349561E+02 1.468760E+02 1.874679E+02 2.010470E+02 - 2.061855E+02 2.191831E+02 2.443880E+02 2.765133E+02 2.847233E+02 - 2.902142E+02 3.306666E+02 3.567544E+02 3.656566E+02 3.706375E+02 - 3.804235E+02 3.872952E+02 4.045775E+02 7.438406E+02 7.555835E+02 - 7.615228E+02 7.713099E+02 7.748752E+02 8.407094E+02 8.763321E+02 - 8.832904E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.30000 Phonon energies in Hartree : 2.386546E-04 2.436378E-04 3.479875E-04 4.334482E-04 4.401749E-04 4.492754E-04 4.688581E-04 4.988380E-04 5.285141E-04 5.488810E-04 6.014952E-04 6.172420E-04 6.753663E-04 8.477593E-04 9.180198E-04 9.438307E-04 9.910397E-04 1.110978E-03 1.264840E-03 1.297290E-03 1.327159E-03 1.514347E-03 1.617265E-03 1.670952E-03 1.689168E-03 1.730453E-03 1.758961E-03 1.841370E-03 3.388435E-03 3.443107E-03 3.472210E-03 3.520181E-03 3.525260E-03 3.823851E-03 3.994329E-03 4.024951E-03 Phonon frequencies in cm-1 : - 5.237862E+01 5.347231E+01 7.637444E+01 9.513088E+01 9.660722E+01 - 9.860455E+01 1.029025E+02 1.094823E+02 1.159954E+02 1.204655E+02 - 1.320129E+02 1.354690E+02 1.482258E+02 1.860617E+02 2.014821E+02 - 2.071469E+02 2.175081E+02 2.438315E+02 2.776004E+02 2.847223E+02 - 2.912777E+02 3.323608E+02 3.549487E+02 3.667316E+02 3.707295E+02 - 3.797905E+02 3.860474E+02 4.041341E+02 7.436756E+02 7.556746E+02 - 7.620621E+02 7.725903E+02 7.737051E+02 8.392384E+02 8.766539E+02 - 8.833746E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.31250 Phonon energies in Hartree : 2.474570E-04 2.512815E-04 3.508569E-04 4.286484E-04 4.369262E-04 4.550881E-04 4.659479E-04 4.967582E-04 5.317679E-04 5.433702E-04 6.038925E-04 6.192867E-04 6.821926E-04 8.418187E-04 9.174251E-04 9.499615E-04 9.831468E-04 1.108333E-03 1.269417E-03 1.297306E-03 1.332941E-03 1.522322E-03 1.608934E-03 1.673389E-03 1.692071E-03 1.727183E-03 1.753323E-03 1.839228E-03 3.387887E-03 3.443365E-03 3.474547E-03 3.520102E-03 3.526462E-03 3.816674E-03 3.995853E-03 4.025254E-03 Phonon frequencies in cm-1 : - 5.431054E+01 5.514991E+01 7.700418E+01 9.407744E+01 9.589423E+01 - 9.988030E+01 1.022637E+02 1.090258E+02 1.167096E+02 1.192560E+02 - 1.325391E+02 1.359177E+02 1.497240E+02 1.847579E+02 2.013515E+02 - 2.084925E+02 2.157758E+02 2.432509E+02 2.786048E+02 2.847257E+02 - 2.925468E+02 3.341111E+02 3.531203E+02 3.672664E+02 3.713666E+02 - 3.790729E+02 3.848099E+02 4.036638E+02 7.435553E+02 7.557312E+02 - 7.625750E+02 7.725731E+02 7.739690E+02 8.376630E+02 8.769884E+02 - 8.834412E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.32500 Phonon energies in Hartree : 2.557850E-04 2.584865E-04 3.534533E-04 4.234416E-04 4.344048E-04 4.593060E-04 4.630849E-04 4.944727E-04 5.349848E-04 5.390622E-04 6.062401E-04 6.210574E-04 6.896351E-04 8.363984E-04 9.150638E-04 9.570503E-04 9.749976E-04 1.105567E-03 1.273607E-03 1.297363E-03 1.339551E-03 1.530519E-03 1.600514E-03 1.673737E-03 1.697115E-03 1.723539E-03 1.747752E-03 1.836943E-03 3.387562E-03 3.443415E-03 3.476732E-03 3.515182E-03 3.533206E-03 3.809032E-03 3.997425E-03 4.025473E-03 Phonon frequencies in cm-1 : - 5.613833E+01 5.673123E+01 7.757404E+01 9.293469E+01 9.534083E+01 - 1.008060E+02 1.016354E+02 1.085242E+02 1.174156E+02 1.183105E+02 - 1.330543E+02 1.363063E+02 1.513574E+02 1.835682E+02 2.008333E+02 - 2.100483E+02 2.139872E+02 2.426440E+02 2.795245E+02 2.847383E+02 - 2.939976E+02 3.359101E+02 3.512722E+02 3.673428E+02 3.724736E+02 - 3.782730E+02 3.835873E+02 4.031623E+02 7.434840E+02 7.557423E+02 - 7.630545E+02 7.714933E+02 7.754492E+02 8.359859E+02 8.773333E+02 - 8.834893E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.33750 Phonon energies in Hartree : 2.635739E-04 2.652184E-04 3.558898E-04 4.182175E-04 4.323040E-04 4.602976E-04 4.614600E-04 4.920106E-04 5.364088E-04 5.381352E-04 6.085305E-04 6.225818E-04 6.976254E-04 8.315445E-04 9.115492E-04 9.645272E-04 9.666009E-04 1.102671E-03 1.277409E-03 1.297464E-03 1.346893E-03 1.538902E-03 1.592013E-03 1.673139E-03 1.703190E-03 1.719541E-03 1.742262E-03 1.834497E-03 3.387478E-03 3.443202E-03 3.478742E-03 3.510570E-03 3.540417E-03 3.800941E-03 3.999034E-03 4.025606E-03 Phonon frequencies in cm-1 : - 5.784779E+01 5.820872E+01 7.810878E+01 9.178813E+01 9.487976E+01 - 1.010236E+02 1.012788E+02 1.079838E+02 1.177281E+02 1.181070E+02 - 1.335570E+02 1.366409E+02 1.531111E+02 1.825029E+02 2.000619E+02 - 2.116893E+02 2.121444E+02 2.420084E+02 2.803588E+02 2.847604E+02 - 2.956089E+02 3.377499E+02 3.494064E+02 3.672116E+02 3.738070E+02 - 3.773955E+02 3.823823E+02 4.026255E+02 7.434654E+02 7.556956E+02 - 7.634956E+02 7.704810E+02 7.770318E+02 8.342101E+02 8.776865E+02 - 8.835183E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.35000 Phonon energies in Hartree : 2.707620E-04 2.714455E-04 3.582596E-04 4.131650E-04 4.305068E-04 4.576256E-04 4.611971E-04 4.895743E-04 5.355881E-04 5.411900E-04 6.107554E-04 6.238900E-04 7.060923E-04 8.272949E-04 9.072382E-04 9.579694E-04 9.720993E-04 1.099635E-03 1.280824E-03 1.297599E-03 1.354875E-03 1.547431E-03 1.583434E-03 1.672274E-03 1.709646E-03 1.715220E-03 1.736856E-03 1.831871E-03 3.387646E-03 3.442667E-03 3.480563E-03 3.506337E-03 3.548091E-03 3.792420E-03 4.000670E-03 4.025648E-03 Phonon frequencies in cm-1 : - 5.942538E+01 5.957541E+01 7.862890E+01 9.067923E+01 9.448531E+01 - 1.004372E+02 1.012211E+02 1.074491E+02 1.175480E+02 1.187775E+02 - 1.340453E+02 1.369280E+02 1.549693E+02 1.815702E+02 1.991158E+02 - 2.102500E+02 2.133511E+02 2.413419E+02 2.811083E+02 2.847900E+02 - 2.973606E+02 3.396219E+02 3.475236E+02 3.670218E+02 3.752240E+02 - 3.764473E+02 3.811958E+02 4.020493E+02 7.435023E+02 7.555781E+02 - 7.638953E+02 7.695521E+02 7.787160E+02 8.323400E+02 8.780455E+02 - 8.835276E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.36250 Phonon energies in Hartree : 2.771411E-04 2.772941E-04 3.606373E-04 4.083862E-04 4.289623E-04 4.551252E-04 4.585338E-04 4.873818E-04 5.364078E-04 5.441206E-04 6.129053E-04 6.250100E-04 7.149650E-04 8.236783E-04 9.023580E-04 9.491202E-04 9.796185E-04 1.096448E-03 1.283861E-03 1.297756E-03 1.363406E-03 1.556066E-03 1.574779E-03 1.671439E-03 1.710617E-03 1.716217E-03 1.731530E-03 1.829051E-03 3.388078E-03 3.441752E-03 3.482188E-03 3.502553E-03 3.556216E-03 3.783491E-03 4.002322E-03 4.025598E-03 Phonon frequencies in cm-1 : - 6.082544E+01 6.085902E+01 7.915073E+01 8.963040E+01 9.414633E+01 - 9.988843E+01 1.006365E+02 1.069679E+02 1.177279E+02 1.194207E+02 - 1.345172E+02 1.371738E+02 1.569167E+02 1.807765E+02 1.980447E+02 - 2.083078E+02 2.150014E+02 2.406424E+02 2.817748E+02 2.848246E+02 - 2.992330E+02 3.415171E+02 3.456240E+02 3.668385E+02 3.754370E+02 - 3.766660E+02 3.800270E+02 4.014302E+02 7.435973E+02 7.553773E+02 - 7.642520E+02 7.687216E+02 7.804992E+02 8.303803E+02 8.784080E+02 - 8.835166E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.37500 Phonon energies in Hartree : 2.822861E-04 2.831269E-04 3.630771E-04 4.039488E-04 4.276215E-04 4.528763E-04 4.539619E-04 4.854346E-04 5.384300E-04 5.468988E-04 6.149693E-04 6.259659E-04 7.241740E-04 8.207126E-04 8.970774E-04 9.400757E-04 9.870067E-04 1.093101E-03 1.286532E-03 1.297924E-03 1.372400E-03 1.564766E-03 1.566042E-03 1.670772E-03 1.705773E-03 1.722788E-03 1.726279E-03 1.826020E-03 3.388783E-03 3.440414E-03 3.483616E-03 3.499273E-03 3.564773E-03 3.774180E-03 4.003978E-03 4.025453E-03 Phonon frequencies in cm-1 : - 6.195464E+01 6.213918E+01 7.968621E+01 8.865652E+01 9.385207E+01 - 9.939485E+01 9.963313E+01 1.065406E+02 1.181717E+02 1.200304E+02 - 1.349702E+02 1.373836E+02 1.589378E+02 1.801256E+02 1.968857E+02 - 2.063228E+02 2.166229E+02 2.399080E+02 2.823612E+02 2.848614E+02 - 3.012069E+02 3.434264E+02 3.437066E+02 3.666921E+02 3.743739E+02 - 3.781082E+02 3.788743E+02 4.007651E+02 7.437520E+02 7.550835E+02 - 7.645654E+02 7.680016E+02 7.823773E+02 8.283368E+02 8.787716E+02 - 8.834848E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.38750 Phonon energies in Hartree : 2.868716E-04 2.882335E-04 3.656108E-04 3.999044E-04 4.264084E-04 4.481914E-04 4.509874E-04 4.835719E-04 5.411761E-04 5.494964E-04 6.169354E-04 6.267766E-04 7.336506E-04 8.184033E-04 8.915393E-04 9.308638E-04 9.942209E-04 1.089588E-03 1.288856E-03 1.298092E-03 1.381773E-03 1.557218E-03 1.573487E-03 1.670347E-03 1.700729E-03 1.721096E-03 1.729309E-03 1.822768E-03 3.389766E-03 3.438629E-03 3.484850E-03 3.496528E-03 3.573740E-03 3.764516E-03 4.005629E-03 4.025212E-03 Phonon frequencies in cm-1 : - 6.296105E+01 6.325995E+01 8.024229E+01 8.776887E+01 9.358582E+01 - 9.836664E+01 9.898030E+01 1.061318E+02 1.187744E+02 1.206005E+02 - 1.354017E+02 1.375616E+02 1.610177E+02 1.796188E+02 1.956702E+02 - 2.043010E+02 2.182063E+02 2.391369E+02 2.828712E+02 2.848983E+02 - 3.032642E+02 3.417698E+02 3.453405E+02 3.665989E+02 3.732668E+02 - 3.777369E+02 3.795394E+02 4.000514E+02 7.439677E+02 7.546917E+02 - 7.648361E+02 7.673992E+02 7.843453E+02 8.262157E+02 8.791340E+02 - 8.834320E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.40000 Phonon energies in Hartree : 2.909004E-04 2.926076E-04 3.682448E-04 3.962943E-04 4.252113E-04 4.418542E-04 4.495928E-04 4.816441E-04 5.442494E-04 5.518858E-04 6.187908E-04 6.274556E-04 7.433250E-04 8.167409E-04 8.858748E-04 9.215212E-04 1.001238E-03 1.085902E-03 1.290854E-03 1.298251E-03 1.391448E-03 1.548296E-03 1.582189E-03 1.670211E-03 1.695512E-03 1.715988E-03 1.735752E-03 1.819287E-03 3.391029E-03 3.436405E-03 3.485895E-03 3.494321E-03 3.583090E-03 3.754530E-03 4.007264E-03 4.024874E-03 Phonon frequencies in cm-1 : - 6.384526E+01 6.421995E+01 8.082038E+01 8.697655E+01 9.332310E+01 - 9.697578E+01 9.867422E+01 1.057087E+02 1.194489E+02 1.211249E+02 - 1.358089E+02 1.377106E+02 1.631410E+02 1.792539E+02 1.944270E+02 - 2.022505E+02 2.197463E+02 2.383279E+02 2.833097E+02 2.849332E+02 - 3.053875E+02 3.398118E+02 3.472503E+02 3.665690E+02 3.721219E+02 - 3.766158E+02 3.809536E+02 3.992873E+02 7.442449E+02 7.542037E+02 - 7.650656E+02 7.669148E+02 7.863973E+02 8.240240E+02 8.794928E+02 - 8.833577E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.41250 Phonon energies in Hartree : 2.943865E-04 2.962653E-04 3.709571E-04 3.931527E-04 4.238999E-04 4.354249E-04 4.488298E-04 4.795688E-04 5.473626E-04 5.540399E-04 6.205221E-04 6.280111E-04 7.531225E-04 8.156967E-04 8.802133E-04 9.120964E-04 1.008046E-03 1.082038E-03 1.292550E-03 1.298393E-03 1.401352E-03 1.539267E-03 1.590830E-03 1.670395E-03 1.690137E-03 1.710972E-03 1.742104E-03 1.815570E-03 3.392573E-03 3.433782E-03 3.486762E-03 3.492620E-03 3.592791E-03 3.744256E-03 4.008872E-03 4.024437E-03 Phonon frequencies in cm-1 : - 6.461038E+01 6.502271E+01 8.141567E+01 8.628704E+01 9.303527E+01 - 9.556472E+01 9.850675E+01 1.052532E+02 1.201322E+02 1.215977E+02 - 1.361889E+02 1.378325E+02 1.652913E+02 1.790247E+02 1.931845E+02 - 2.001820E+02 2.212404E+02 2.374800E+02 2.836819E+02 2.849643E+02 - 3.075612E+02 3.378301E+02 3.491468E+02 3.666093E+02 3.709422E+02 - 3.755149E+02 3.823477E+02 3.984716E+02 7.445836E+02 7.536280E+02 - 7.652558E+02 7.665415E+02 7.885266E+02 8.217691E+02 8.798457E+02 - 8.832618E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.42500 Phonon energies in Hartree : 2.973535E-04 2.992430E-04 3.736948E-04 3.905064E-04 4.223672E-04 4.292584E-04 4.487957E-04 4.773128E-04 5.503214E-04 5.559320E-04 6.221161E-04 6.284461E-04 7.629580E-04 8.152159E-04 8.746903E-04 9.026567E-04 1.014639E-03 1.077994E-03 1.293970E-03 1.298510E-03 1.411419E-03 1.530120E-03 1.599372E-03 1.670920E-03 1.684601E-03 1.706078E-03 1.748353E-03 1.811616E-03 3.394393E-03 3.430824E-03 3.487461E-03 3.491367E-03 3.602812E-03 3.733730E-03 4.010445E-03 4.023901E-03 Phonon frequencies in cm-1 : - 6.526155E+01 6.567624E+01 8.201653E+01 8.570625E+01 9.269889E+01 - 9.421133E+01 9.849927E+01 1.047581E+02 1.207816E+02 1.220130E+02 - 1.365387E+02 1.379280E+02 1.674499E+02 1.789192E+02 1.919723E+02 - 1.981102E+02 2.226876E+02 2.365922E+02 2.839936E+02 2.849899E+02 - 3.097707E+02 3.358225E+02 3.510216E+02 3.667245E+02 3.697273E+02 - 3.744409E+02 3.837192E+02 3.976038E+02 7.449831E+02 7.529789E+02 - 7.654093E+02 7.662665E+02 7.907259E+02 8.194591E+02 8.801908E+02 - 8.831443E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.43750 Phonon energies in Hartree : 2.998307E-04 3.015924E-04 3.763706E-04 3.883733E-04 4.205753E-04 4.236419E-04 4.495084E-04 4.748716E-04 5.529996E-04 5.575361E-04 6.235602E-04 6.287594E-04 7.727249E-04 8.152049E-04 8.694597E-04 8.933011E-04 1.021019E-03 1.073765E-03 1.295142E-03 1.298594E-03 1.421591E-03 1.520845E-03 1.607778E-03 1.671803E-03 1.678887E-03 1.701352E-03 1.754491E-03 1.807426E-03 3.396483E-03 3.427613E-03 3.488007E-03 3.490488E-03 3.613118E-03 3.722992E-03 4.011972E-03 4.023267E-03 Phonon frequencies in cm-1 : - 6.580524E+01 6.619188E+01 8.260379E+01 8.523809E+01 9.230561E+01 - 9.297865E+01 9.865568E+01 1.042223E+02 1.213694E+02 1.223650E+02 - 1.368556E+02 1.379967E+02 1.695935E+02 1.789168E+02 1.908244E+02 - 1.960569E+02 2.240878E+02 2.356642E+02 2.842509E+02 2.850085E+02 - 3.120032E+02 3.337869E+02 3.528664E+02 3.669183E+02 3.684732E+02 - 3.734036E+02 3.850664E+02 3.966842E+02 7.454418E+02 7.522741E+02 - 7.655291E+02 7.660736E+02 7.929877E+02 8.171023E+02 8.805261E+02 - 8.830051E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.45000 Phonon energies in Hartree : 3.018491E-04 3.033724E-04 3.788591E-04 3.867571E-04 4.185696E-04 4.188327E-04 4.509017E-04 4.722575E-04 5.553183E-04 5.588268E-04 6.248434E-04 6.289456E-04 7.822769E-04 8.155082E-04 8.647128E-04 8.841840E-04 1.027187E-03 1.069351E-03 1.296094E-03 1.298638E-03 1.431816E-03 1.511436E-03 1.616013E-03 1.672967E-03 1.673056E-03 1.696845E-03 1.760510E-03 1.803005E-03 3.398833E-03 3.424232E-03 3.488416E-03 3.489904E-03 3.623670E-03 3.712081E-03 4.013446E-03 4.022535E-03 Phonon frequencies in cm-1 : - 6.624821E+01 6.658254E+01 8.314996E+01 8.488338E+01 9.186540E+01 - 9.192316E+01 9.896148E+01 1.036485E+02 1.218783E+02 1.226483E+02 - 1.371373E+02 1.380376E+02 1.716899E+02 1.789834E+02 1.897825E+02 - 1.940560E+02 2.254415E+02 2.346955E+02 2.844597E+02 2.850182E+02 - 3.142474E+02 3.317220E+02 3.546738E+02 3.671737E+02 3.671934E+02 - 3.724143E+02 3.863872E+02 3.957138E+02 7.459577E+02 7.515320E+02 - 7.656189E+02 7.659455E+02 7.953036E+02 8.147077E+02 8.808495E+02 - 8.828444E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.46250 Phonon energies in Hartree : 3.034370E-04 3.046405E-04 3.810007E-04 3.856364E-04 4.150762E-04 4.164654E-04 4.528561E-04 4.694956E-04 5.572315E-04 5.597795E-04 6.259571E-04 6.289967E-04 7.913941E-04 8.158649E-04 8.607119E-04 8.755582E-04 1.033147E-03 1.064751E-03 1.296852E-03 1.298634E-03 1.442050E-03 1.501890E-03 1.624047E-03 1.666808E-03 1.674690E-03 1.692608E-03 1.766399E-03 1.798359E-03 3.401430E-03 3.420762E-03 3.488708E-03 3.489539E-03 3.634430E-03 3.701039E-03 4.014858E-03 4.021706E-03 Phonon frequencies in cm-1 : - 6.659672E+01 6.686085E+01 8.362000E+01 8.463741E+01 9.109870E+01 - 9.140358E+01 9.939042E+01 1.030424E+02 1.222982E+02 1.228574E+02 - 1.373817E+02 1.380488E+02 1.736909E+02 1.790617E+02 1.889044E+02 - 1.921628E+02 2.267495E+02 2.336859E+02 2.846260E+02 2.850172E+02 - 3.164933E+02 3.296267E+02 3.564371E+02 3.658221E+02 3.675520E+02 - 3.714845E+02 3.876797E+02 3.946942E+02 7.465275E+02 7.507704E+02 - 7.656828E+02 7.658654E+02 7.976652E+02 8.122842E+02 8.811596E+02 - 8.826625E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.47500 Phonon energies in Hartree : 3.046174E-04 3.054464E-04 3.826331E-04 3.849462E-04 4.125855E-04 4.144350E-04 4.552348E-04 4.666230E-04 5.587161E-04 5.603707E-04 6.268956E-04 6.289030E-04 7.997297E-04 8.158399E-04 8.578446E-04 8.678447E-04 1.038903E-03 1.059963E-03 1.297442E-03 1.298570E-03 1.452252E-03 1.492205E-03 1.631852E-03 1.660384E-03 1.676711E-03 1.688688E-03 1.772148E-03 1.793498E-03 3.404254E-03 3.417275E-03 3.488903E-03 3.489325E-03 3.645358E-03 3.689908E-03 4.016203E-03 4.020783E-03 Phonon frequencies in cm-1 : - 6.685580E+01 6.703774E+01 8.397825E+01 8.448592E+01 9.055206E+01 - 9.095796E+01 9.991250E+01 1.024119E+02 1.226240E+02 1.229871E+02 - 1.375877E+02 1.380282E+02 1.755204E+02 1.790562E+02 1.882751E+02 - 1.904699E+02 2.280128E+02 2.326351E+02 2.847556E+02 2.850031E+02 - 3.187326E+02 3.275011E+02 3.581501E+02 3.644122E+02 3.679956E+02 - 3.706243E+02 3.889415E+02 3.936273E+02 7.471473E+02 7.500051E+02 - 7.657258E+02 7.658183E+02 8.000637E+02 8.098412E+02 8.814546E+02 - 8.824598E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.48750 Phonon energies in Hartree : 3.054061E-04 3.058281E-04 3.836757E-04 3.845519E-04 4.114626E-04 4.127121E-04 4.579070E-04 4.636891E-04 5.597648E-04 5.605781E-04 6.276566E-04 6.286543E-04 8.067592E-04 8.147648E-04 8.566733E-04 8.616923E-04 1.044459E-03 1.054987E-03 1.297888E-03 1.298434E-03 1.462393E-03 1.482386E-03 1.639403E-03 1.653678E-03 1.679124E-03 1.685121E-03 1.777745E-03 1.788434E-03 3.407283E-03 3.413832E-03 3.489029E-03 3.489201E-03 3.656413E-03 3.678731E-03 4.017473E-03 4.019767E-03 Phonon frequencies in cm-1 : - 6.702890E+01 6.712150E+01 8.420709E+01 8.439938E+01 9.030560E+01 - 9.057983E+01 1.004990E+02 1.017680E+02 1.228542E+02 1.230327E+02 - 1.377547E+02 1.379737E+02 1.770632E+02 1.788202E+02 1.880180E+02 - 1.891196E+02 2.292322E+02 2.315428E+02 2.848535E+02 2.849733E+02 - 3.209581E+02 3.253462E+02 3.598075E+02 3.629404E+02 3.685251E+02 - 3.698413E+02 3.901700E+02 3.925158E+02 7.478121E+02 7.492496E+02 - 7.657534E+02 7.657910E+02 8.024898E+02 8.073881E+02 8.817333E+02 - 8.822369E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 3.058104E-04 3.058104E-04 3.842274E-04 3.842274E-04 4.116032E-04 4.116032E-04 4.607573E-04 4.607573E-04 5.603817E-04 5.603817E-04 6.282413E-04 6.282413E-04 8.118685E-04 8.118685E-04 8.578474E-04 8.578474E-04 1.049819E-03 1.049819E-03 1.298213E-03 1.298213E-03 1.472444E-03 1.472444E-03 1.646683E-03 1.646683E-03 1.681928E-03 1.681928E-03 1.783178E-03 1.783178E-03 3.410487E-03 3.410487E-03 3.489116E-03 3.489116E-03 3.667551E-03 3.667551E-03 4.018662E-03 4.018662E-03 Phonon frequencies in cm-1 : - 6.711762E+01 6.711762E+01 8.432817E+01 8.432817E+01 9.033646E+01 - 9.033646E+01 1.011245E+02 1.011245E+02 1.229896E+02 1.229896E+02 - 1.378830E+02 1.378830E+02 1.781845E+02 1.781845E+02 1.882757E+02 - 1.882757E+02 2.304087E+02 2.304087E+02 2.849247E+02 2.849247E+02 - 3.231641E+02 3.231641E+02 3.614052E+02 3.614052E+02 3.691406E+02 - 3.691406E+02 3.913624E+02 3.913624E+02 7.485154E+02 7.485154E+02 - 7.657725E+02 7.657725E+02 8.049345E+02 8.049345E+02 8.819944E+02 - 8.819944E+02 Phonon wavevector (reduced coordinates) : 0.01786 0.01786 0.48214 Phonon energies in Hartree : 3.045418E-04 3.072196E-04 3.841927E-04 3.844789E-04 4.113877E-04 4.119388E-04 4.593357E-04 4.622731E-04 5.582037E-04 5.623659E-04 6.273051E-04 6.287385E-04 8.117331E-04 8.121403E-04 8.562157E-04 8.594083E-04 1.049184E-03 1.050172E-03 1.297968E-03 1.298336E-03 1.472130E-03 1.472795E-03 1.646028E-03 1.646375E-03 1.682524E-03 1.682669E-03 1.783043E-03 1.783169E-03 3.409285E-03 3.411702E-03 3.488260E-03 3.489790E-03 3.667451E-03 3.668000E-03 4.018161E-03 4.019134E-03 Phonon frequencies in cm-1 : - 6.683920E+01 6.742690E+01 8.432055E+01 8.438337E+01 9.028917E+01 - 9.041012E+01 1.008125E+02 1.014572E+02 1.225115E+02 1.234250E+02 - 1.376775E+02 1.379922E+02 1.781548E+02 1.782442E+02 1.879176E+02 - 1.886183E+02 2.302692E+02 2.304860E+02 2.848711E+02 2.849518E+02 - 3.230953E+02 3.232411E+02 3.612614E+02 3.613376E+02 3.692713E+02 - 3.693031E+02 3.913327E+02 3.913604E+02 7.482516E+02 7.487820E+02 - 7.655846E+02 7.659204E+02 8.049125E+02 8.050329E+02 8.818844E+02 - 8.820980E+02 Phonon wavevector (reduced coordinates) : 0.03571 0.03571 0.46429 Phonon energies in Hartree : 3.035730E-04 3.085846E-04 3.843271E-04 3.849571E-04 4.113335E-04 4.123766E-04 4.581602E-04 4.636897E-04 5.562156E-04 5.638372E-04 6.261271E-04 6.286678E-04 8.117661E-04 8.125247E-04 8.546832E-04 8.607186E-04 1.048349E-03 1.050190E-03 1.297665E-03 1.298299E-03 1.471865E-03 1.473134E-03 1.644533E-03 1.645276E-03 1.684331E-03 1.684579E-03 1.782726E-03 1.783032E-03 3.408196E-03 3.412826E-03 3.487321E-03 3.490203E-03 3.667680E-03 3.668768E-03 4.017682E-03 4.019531E-03 Phonon frequencies in cm-1 : - 6.662657E+01 6.772648E+01 8.435006E+01 8.448831E+01 9.027727E+01 - 9.050619E+01 1.005545E+02 1.017681E+02 1.220752E+02 1.237480E+02 - 1.374190E+02 1.379766E+02 1.781621E+02 1.783286E+02 1.875813E+02 - 1.889059E+02 2.300861E+02 2.304900E+02 2.848046E+02 2.849437E+02 - 3.230370E+02 3.233155E+02 3.609332E+02 3.610963E+02 3.696680E+02 - 3.697224E+02 3.912631E+02 3.913303E+02 7.480125E+02 7.490287E+02 - 7.653785E+02 7.660109E+02 8.049626E+02 8.052016E+02 8.817793E+02 - 8.821852E+02 Phonon wavevector (reduced coordinates) : 0.05357 0.05357 0.44643 Phonon energies in Hartree : 3.030225E-04 3.097099E-04 3.845501E-04 3.856298E-04 4.115147E-04 4.128951E-04 4.573299E-04 4.648006E-04 5.547816E-04 5.646131E-04 6.249151E-04 6.280049E-04 8.119977E-04 8.130123E-04 8.533944E-04 8.616100E-04 1.047416E-03 1.049868E-03 1.297350E-03 1.298112E-03 1.471630E-03 1.473384E-03 1.642544E-03 1.643702E-03 1.687048E-03 1.687317E-03 1.782197E-03 1.782743E-03 3.407314E-03 3.413758E-03 3.486411E-03 3.490302E-03 3.668175E-03 3.669785E-03 4.017283E-03 4.019814E-03 Phonon frequencies in cm-1 : - 6.650576E+01 6.797346E+01 8.439898E+01 8.463596E+01 9.031703E+01 - 9.061999E+01 1.003723E+02 1.020119E+02 1.217605E+02 1.239182E+02 - 1.371530E+02 1.378311E+02 1.782129E+02 1.784356E+02 1.872984E+02 - 1.891015E+02 2.298812E+02 2.304193E+02 2.847354E+02 2.849026E+02 - 3.229854E+02 3.233704E+02 3.604967E+02 3.607510E+02 3.702643E+02 - 3.703234E+02 3.911471E+02 3.912668E+02 7.478190E+02 7.492332E+02 - 7.651787E+02 7.660327E+02 8.050714E+02 8.054246E+02 8.816916E+02 - 8.822473E+02 Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.42857 Phonon energies in Hartree : 3.029465E-04 3.104156E-04 3.847427E-04 3.864361E-04 4.120075E-04 4.134555E-04 4.568937E-04 4.654262E-04 5.541706E-04 5.646859E-04 6.238271E-04 6.268415E-04 8.124494E-04 8.136064E-04 8.524595E-04 8.619501E-04 1.046482E-03 1.049248E-03 1.297019E-03 1.297851E-03 1.471390E-03 1.473456E-03 1.640425E-03 1.641951E-03 1.690361E-03 1.690558E-03 1.781432E-03 1.782244E-03 3.406726E-03 3.414399E-03 3.485634E-03 3.490059E-03 3.668858E-03 3.670942E-03 4.017020E-03 4.019952E-03 Phonon frequencies in cm-1 : - 6.648908E+01 6.812836E+01 8.444127E+01 8.481292E+01 9.042519E+01 - 9.074298E+01 1.002766E+02 1.021492E+02 1.216264E+02 1.239342E+02 - 1.369142E+02 1.375758E+02 1.783120E+02 1.785660E+02 1.870932E+02 - 1.891762E+02 2.296763E+02 2.302832E+02 2.846627E+02 2.848453E+02 - 3.229329E+02 3.233862E+02 3.600316E+02 3.603666E+02 3.709913E+02 - 3.710345E+02 3.909792E+02 3.911573E+02 7.476899E+02 7.493740E+02 - 7.650082E+02 7.659794E+02 8.052212E+02 8.056786E+02 8.816339E+02 - 8.822774E+02 Phonon wavevector (reduced coordinates) : 0.08929 0.08929 0.41071 Phonon energies in Hartree : 3.033143E-04 3.105767E-04 3.847944E-04 3.872733E-04 4.128205E-04 4.140171E-04 4.568565E-04 4.654585E-04 5.544996E-04 5.642088E-04 6.229337E-04 6.253731E-04 8.131320E-04 8.143097E-04 8.519507E-04 8.616665E-04 1.045639E-03 1.048409E-03 1.296627E-03 1.297625E-03 1.471115E-03 1.473276E-03 1.638445E-03 1.640227E-03 1.694008E-03 1.694097E-03 1.780409E-03 1.781465E-03 3.406505E-03 3.414664E-03 3.485070E-03 3.489470E-03 3.669653E-03 3.672106E-03 4.016944E-03 4.019924E-03 Phonon frequencies in cm-1 : - 6.656980E+01 6.816371E+01 8.445261E+01 8.499666E+01 9.060362E+01 - 9.086625E+01 1.002684E+02 1.021563E+02 1.216986E+02 1.238295E+02 - 1.367181E+02 1.372535E+02 1.784618E+02 1.787203E+02 1.869816E+02 - 1.891139E+02 2.294913E+02 2.300993E+02 2.845767E+02 2.847958E+02 - 3.228724E+02 3.233467E+02 3.595971E+02 3.599883E+02 3.717917E+02 - 3.718113E+02 3.907546E+02 3.909863E+02 7.476414E+02 7.494321E+02 - 7.648845E+02 7.658501E+02 8.053958E+02 8.059341E+02 8.816172E+02 - 8.822714E+02 Phonon wavevector (reduced coordinates) : 0.10714 0.10714 0.39286 Phonon energies in Hartree : 3.039945E-04 3.101665E-04 3.846877E-04 3.879713E-04 4.137992E-04 4.145992E-04 4.571783E-04 4.648965E-04 5.557079E-04 5.634335E-04 6.222189E-04 6.238683E-04 8.140474E-04 8.151083E-04 8.519002E-04 8.607647E-04 1.044963E-03 1.047457E-03 1.296190E-03 1.297455E-03 1.470787E-03 1.472809E-03 1.636759E-03 1.638645E-03 1.697729E-03 1.697907E-03 1.779112E-03 1.780339E-03 3.406707E-03 3.414487E-03 3.484764E-03 3.488566E-03 3.670496E-03 3.673128E-03 4.017083E-03 4.019733E-03 Phonon frequencies in cm-1 : - 6.671908E+01 6.807368E+01 8.442920E+01 8.514985E+01 9.081844E+01 - 9.099402E+01 1.003390E+02 1.020330E+02 1.219638E+02 1.236594E+02 - 1.365613E+02 1.369233E+02 1.786628E+02 1.788956E+02 1.869705E+02 - 1.889160E+02 2.293429E+02 2.298903E+02 2.844809E+02 2.847585E+02 - 3.228005E+02 3.232442E+02 3.592272E+02 3.596409E+02 3.726084E+02 - 3.726475E+02 3.904700E+02 3.907393E+02 7.476858E+02 7.493933E+02 - 7.648173E+02 7.656517E+02 8.055807E+02 8.061585E+02 8.816477E+02 - 8.822295E+02 Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.37500 Phonon energies in Hartree : 3.047543E-04 3.093017E-04 3.845266E-04 3.883306E-04 4.145221E-04 4.153913E-04 4.577707E-04 4.638589E-04 5.575673E-04 5.626312E-04 6.216108E-04 6.226215E-04 8.151870E-04 8.159659E-04 8.522952E-04 8.593350E-04 1.044507E-03 1.046505E-03 1.295789E-03 1.297256E-03 1.470417E-03 1.472073E-03 1.635422E-03 1.637250E-03 1.701516E-03 1.701823E-03 1.777539E-03 1.778824E-03 3.407362E-03 3.413846E-03 3.484711E-03 3.487431E-03 3.671317E-03 3.673863E-03 4.017427E-03 4.019410E-03 Phonon frequencies in cm-1 : - 6.688585E+01 6.788388E+01 8.439383E+01 8.522871E+01 9.097708E+01 - 9.116785E+01 1.004691E+02 1.018053E+02 1.223719E+02 1.234833E+02 - 1.364278E+02 1.366496E+02 1.789129E+02 1.790838E+02 1.870572E+02 - 1.886022E+02 2.292429E+02 2.296814E+02 2.843928E+02 2.847148E+02 - 3.227192E+02 3.230826E+02 3.589336E+02 3.593348E+02 3.734395E+02 - 3.735069E+02 3.901248E+02 3.904067E+02 7.478295E+02 7.492525E+02 - 7.648056E+02 7.654026E+02 8.057609E+02 8.063198E+02 8.817232E+02 - 8.821585E+02 Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.35714 Phonon energies in Hartree : 3.052242E-04 3.083291E-04 3.844779E-04 3.882217E-04 4.148464E-04 4.162447E-04 4.584875E-04 4.625717E-04 5.597285E-04 5.620345E-04 6.210429E-04 6.218762E-04 8.165250E-04 8.168384E-04 8.530644E-04 8.575530E-04 1.044286E-03 1.045675E-03 1.295483E-03 1.296923E-03 1.470039E-03 1.471145E-03 1.634408E-03 1.636047E-03 1.705362E-03 1.705718E-03 1.775709E-03 1.776922E-03 3.408454E-03 3.412773E-03 3.484804E-03 3.486271E-03 3.672025E-03 3.674192E-03 4.017879E-03 4.019053E-03 Phonon frequencies in cm-1 : - 6.698896E+01 6.767042E+01 8.438315E+01 8.520482E+01 9.104827E+01 - 9.135514E+01 1.006264E+02 1.015227E+02 1.228462E+02 1.233523E+02 - 1.363032E+02 1.364860E+02 1.792065E+02 1.792753E+02 1.872260E+02 - 1.882111E+02 2.291942E+02 2.294991E+02 2.843257E+02 2.846417E+02 - 3.226362E+02 3.228790E+02 3.587111E+02 3.590709E+02 3.742838E+02 - 3.743618E+02 3.897232E+02 3.899894E+02 7.480692E+02 7.490171E+02 - 7.648261E+02 7.651480E+02 8.059162E+02 8.063920E+02 8.818225E+02 - 8.820802E+02 Phonon wavevector (reduced coordinates) : 0.16071 0.16071 0.33929 Phonon energies in Hartree : 3.049041E-04 3.078604E-04 3.846681E-04 3.876733E-04 4.148814E-04 4.167601E-04 4.590711E-04 4.613821E-04 5.615600E-04 5.620506E-04 6.204749E-04 6.217856E-04 8.176950E-04 8.180183E-04 8.540043E-04 8.557307E-04 1.044226E-03 1.045116E-03 1.295264E-03 1.296397E-03 1.469658E-03 1.470204E-03 1.633639E-03 1.635022E-03 1.709183E-03 1.709510E-03 1.773677E-03 1.774706E-03 3.409909E-03 3.411370E-03 3.484420E-03 3.485833E-03 3.672495E-03 3.674048E-03 4.018018E-03 4.019063E-03 Phonon frequencies in cm-1 : - 6.691872E+01 6.756755E+01 8.442489E+01 8.508446E+01 9.105594E+01 - 9.146828E+01 1.007545E+02 1.012617E+02 1.232482E+02 1.233559E+02 - 1.361785E+02 1.364662E+02 1.794633E+02 1.795343E+02 1.874323E+02 - 1.878112E+02 2.291811E+02 2.293764E+02 2.842776E+02 2.845263E+02 - 3.225526E+02 3.226726E+02 3.585424E+02 3.588458E+02 3.751222E+02 - 3.751941E+02 3.892770E+02 3.895030E+02 7.483884E+02 7.487093E+02 - 7.647419E+02 7.650519E+02 8.060196E+02 8.063603E+02 8.818529E+02 - 8.820823E+02 Phonon wavevector (reduced coordinates) : 0.17857 0.17857 0.32143 Phonon energies in Hartree : 3.040185E-04 3.079197E-04 3.850318E-04 3.869400E-04 4.145827E-04 4.167727E-04 4.589901E-04 4.608845E-04 5.618583E-04 5.636320E-04 6.198798E-04 6.224155E-04 8.185511E-04 8.195927E-04 8.535583E-04 8.555213E-04 1.044137E-03 1.045026E-03 1.294931E-03 1.295809E-03 1.468975E-03 1.469780E-03 1.633007E-03 1.634156E-03 1.712766E-03 1.713129E-03 1.771540E-03 1.772352E-03 3.409787E-03 3.411588E-03 3.483525E-03 3.486289E-03 3.672559E-03 3.673461E-03 4.017658E-03 4.019576E-03 Phonon frequencies in cm-1 : - 6.672435E+01 6.758057E+01 8.450471E+01 8.492351E+01 9.099039E+01 - 9.147103E+01 1.007367E+02 1.011525E+02 1.233136E+02 1.237029E+02 - 1.360479E+02 1.366044E+02 1.796512E+02 1.798798E+02 1.873344E+02 - 1.877652E+02 2.291616E+02 2.293566E+02 2.842046E+02 2.843973E+02 - 3.224027E+02 3.225793E+02 3.584036E+02 3.586558E+02 3.759086E+02 - 3.759884E+02 3.888080E+02 3.889862E+02 7.483616E+02 7.487569E+02 - 7.645453E+02 7.651521E+02 8.060335E+02 8.062315E+02 8.817741E+02 - 8.821949E+02 Phonon wavevector (reduced coordinates) : 0.19643 0.19643 0.30357 Phonon energies in Hartree : 3.032882E-04 3.081132E-04 3.849364E-04 3.867795E-04 4.139103E-04 4.162664E-04 4.583461E-04 4.609934E-04 5.623967E-04 5.647928E-04 6.193458E-04 6.236544E-04 8.194383E-04 8.211814E-04 8.522351E-04 8.564966E-04 1.044064E-03 1.045280E-03 1.294031E-03 1.295564E-03 1.468238E-03 1.469858E-03 1.632399E-03 1.633443E-03 1.715828E-03 1.716391E-03 1.769455E-03 1.770176E-03 3.408229E-03 3.413265E-03 3.482892E-03 3.486989E-03 3.671885E-03 3.672714E-03 4.017248E-03 4.020077E-03 Phonon frequencies in cm-1 : - 6.656406E+01 6.762303E+01 8.448377E+01 8.488829E+01 9.084281E+01 - 9.135991E+01 1.005953E+02 1.011764E+02 1.234318E+02 1.239577E+02 - 1.359307E+02 1.368763E+02 1.798459E+02 1.802285E+02 1.870440E+02 - 1.879793E+02 2.291456E+02 2.294124E+02 2.840070E+02 2.843434E+02 - 3.222409E+02 3.225965E+02 3.582703E+02 3.584993E+02 3.765807E+02 - 3.767042E+02 3.883504E+02 3.885086E+02 7.480198E+02 7.491250E+02 - 7.644064E+02 7.653056E+02 8.058856E+02 8.060675E+02 8.816841E+02 - 8.823050E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.28571 Phonon energies in Hartree : 3.030605E-04 3.083957E-04 3.841769E-04 3.874094E-04 4.129166E-04 4.153154E-04 4.577852E-04 4.610317E-04 5.631865E-04 5.653664E-04 6.190489E-04 6.252767E-04 8.203870E-04 8.227379E-04 8.514743E-04 8.572789E-04 1.044149E-03 1.045585E-03 1.292737E-03 1.295478E-03 1.467812E-03 1.470268E-03 1.631737E-03 1.632879E-03 1.718107E-03 1.718870E-03 1.767727E-03 1.768561E-03 3.406889E-03 3.414699E-03 3.482735E-03 3.487791E-03 3.670488E-03 3.671864E-03 4.016938E-03 4.020348E-03 Phonon frequencies in cm-1 : - 6.651409E+01 6.768503E+01 8.431708E+01 8.502653E+01 9.062472E+01 - 9.115119E+01 1.004722E+02 1.011848E+02 1.236052E+02 1.240836E+02 - 1.358655E+02 1.372324E+02 1.800541E+02 1.805701E+02 1.868770E+02 - 1.881510E+02 2.291643E+02 2.294793E+02 2.837231E+02 2.843247E+02 - 3.221475E+02 3.226866E+02 3.581249E+02 3.583756E+02 3.770810E+02 - 3.772484E+02 3.879711E+02 3.881543E+02 7.477258E+02 7.494398E+02 - 7.643720E+02 7.654817E+02 8.055789E+02 8.058811E+02 8.816159E+02 - 8.823644E+02 Phonon wavevector (reduced coordinates) : 0.23214 0.23214 0.26786 Phonon energies in Hartree : 3.034252E-04 3.088557E-04 3.834233E-04 3.880764E-04 4.117706E-04 4.140395E-04 4.573919E-04 4.608474E-04 5.640192E-04 5.654524E-04 6.192085E-04 6.270203E-04 8.213912E-04 8.242623E-04 8.514560E-04 8.577144E-04 1.044362E-03 1.045774E-03 1.291323E-03 1.295328E-03 1.467835E-03 1.470994E-03 1.631011E-03 1.632443E-03 1.719286E-03 1.720089E-03 1.766844E-03 1.767812E-03 3.405940E-03 3.415659E-03 3.483078E-03 3.488646E-03 3.668800E-03 3.670678E-03 4.016786E-03 4.020275E-03 Phonon frequencies in cm-1 : - 6.659413E+01 6.778598E+01 8.415169E+01 8.517292E+01 9.037320E+01 - 9.087116E+01 1.003859E+02 1.011443E+02 1.237879E+02 1.241025E+02 - 1.359006E+02 1.376150E+02 1.802745E+02 1.809047E+02 1.868730E+02 - 1.882466E+02 2.292109E+02 2.295209E+02 2.834126E+02 2.842916E+02 - 3.221526E+02 3.228458E+02 3.579656E+02 3.582799E+02 3.773397E+02 - 3.775160E+02 3.877774E+02 3.879898E+02 7.475173E+02 7.496505E+02 - 7.644474E+02 7.656694E+02 8.052085E+02 8.056208E+02 8.815827E+02 - 8.823483E+02 Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000 Phonon energies in Hartree : 3.043275E-04 3.095511E-04 3.828925E-04 3.884398E-04 4.107163E-04 4.125897E-04 4.570425E-04 4.604741E-04 5.646066E-04 5.652743E-04 6.200187E-04 6.286469E-04 8.224276E-04 8.257556E-04 8.521394E-04 8.578133E-04 1.044566E-03 1.045793E-03 1.289986E-03 1.295020E-03 1.468375E-03 1.471975E-03 1.630271E-03 1.632112E-03 1.719100E-03 1.719739E-03 1.767170E-03 1.768131E-03 3.405498E-03 3.415984E-03 3.483823E-03 3.489517E-03 3.667078E-03 3.669202E-03 4.016823E-03 4.019807E-03 Phonon frequencies in cm-1 : - 6.679217E+01 6.793861E+01 8.403520E+01 8.525268E+01 9.014182E+01 - 9.055297E+01 1.003092E+02 1.010624E+02 1.239168E+02 1.240634E+02 - 1.360784E+02 1.379720E+02 1.805020E+02 1.812324E+02 1.870230E+02 - 1.882683E+02 2.292558E+02 2.295250E+02 2.831193E+02 2.842241E+02 - 3.222710E+02 3.230613E+02 3.578031E+02 3.582071E+02 3.772987E+02 - 3.774390E+02 3.878490E+02 3.880599E+02 7.474204E+02 7.497219E+02 - 7.646108E+02 7.658605E+02 8.048306E+02 8.052967E+02 8.815908E+02 - 8.822457E+02 Phonon wavevector (reduced coordinates) : 0.24405 0.24405 0.24405 Phonon energies in Hartree : 3.018758E-04 3.115588E-04 3.826776E-04 3.888776E-04 4.097968E-04 4.134613E-04 4.575481E-04 4.601811E-04 5.640779E-04 5.655665E-04 6.198412E-04 6.286772E-04 8.217025E-04 8.265974E-04 8.491880E-04 8.602777E-04 1.041206E-03 1.049162E-03 1.286494E-03 1.298575E-03 1.462893E-03 1.477115E-03 1.626679E-03 1.635765E-03 1.718179E-03 1.721101E-03 1.765017E-03 1.770001E-03 3.406248E-03 3.415710E-03 3.480469E-03 3.491956E-03 3.661414E-03 3.675430E-03 4.015944E-03 4.020860E-03 Phonon frequencies in cm-1 : - 6.625408E+01 6.837925E+01 8.398802E+01 8.534877E+01 8.994001E+01 - 9.074426E+01 1.004202E+02 1.009981E+02 1.238008E+02 1.241275E+02 - 1.360394E+02 1.379787E+02 1.803429E+02 1.814172E+02 1.863752E+02 - 1.888091E+02 2.285184E+02 2.302644E+02 2.823528E+02 2.850042E+02 - 3.210679E+02 3.241892E+02 3.570147E+02 3.590089E+02 3.770966E+02 - 3.777381E+02 3.873764E+02 3.884703E+02 7.475851E+02 7.496616E+02 - 7.638746E+02 7.663958E+02 8.035876E+02 8.066636E+02 8.813978E+02 - 8.824769E+02 Phonon wavevector (reduced coordinates) : 0.23810 0.23810 0.23810 Phonon energies in Hartree : 2.988489E-04 3.139406E-04 3.803430E-04 3.915344E-04 4.071352E-04 4.161679E-04 4.567240E-04 4.616041E-04 5.633013E-04 5.657274E-04 6.195091E-04 6.286192E-04 8.167037E-04 8.250221E-04 8.501121E-04 8.653993E-04 1.037319E-03 1.053173E-03 1.278337E-03 1.306680E-03 1.456001E-03 1.483410E-03 1.622614E-03 1.639863E-03 1.717233E-03 1.722241E-03 1.762783E-03 1.772392E-03 3.406028E-03 3.416304E-03 3.477072E-03 3.494278E-03 3.653967E-03 3.683898E-03 4.014949E-03 4.021922E-03 Phonon frequencies in cm-1 : - 6.558975E+01 6.890199E+01 8.347565E+01 8.593187E+01 8.935586E+01 - 9.133830E+01 1.002393E+02 1.013104E+02 1.236303E+02 1.241628E+02 - 1.359665E+02 1.379660E+02 1.792457E+02 1.810714E+02 1.865780E+02 - 1.899332E+02 2.276652E+02 2.311448E+02 2.805626E+02 2.867832E+02 - 3.195552E+02 3.255709E+02 3.561226E+02 3.599082E+02 3.768892E+02 - 3.779883E+02 3.868863E+02 3.889950E+02 7.475367E+02 7.497921E+02 - 7.631290E+02 7.669053E+02 8.019530E+02 8.085222E+02 8.811795E+02 - 8.827098E+02 Phonon wavevector (reduced coordinates) : 0.23214 0.23214 0.23214 Phonon energies in Hartree : 2.957187E-04 3.161560E-04 3.776056E-04 3.946225E-04 4.048178E-04 4.187171E-04 4.559342E-04 4.634519E-04 5.623504E-04 5.656266E-04 6.190740E-04 6.284397E-04 8.107292E-04 8.195751E-04 8.547524E-04 8.715908E-04 1.033829E-03 1.056883E-03 1.270425E-03 1.314393E-03 1.448786E-03 1.489793E-03 1.618464E-03 1.643947E-03 1.716424E-03 1.723054E-03 1.760511E-03 1.775254E-03 3.404994E-03 3.417627E-03 3.473837E-03 3.496344E-03 3.646567E-03 3.692705E-03 4.013875E-03 4.022947E-03 Phonon frequencies in cm-1 : - 6.490275E+01 6.938823E+01 8.287484E+01 8.660963E+01 8.884725E+01 - 9.189778E+01 1.000660E+02 1.017159E+02 1.234217E+02 1.241407E+02 - 1.358710E+02 1.379266E+02 1.779345E+02 1.798759E+02 1.875965E+02 - 1.912921E+02 2.268993E+02 2.319591E+02 2.788260E+02 2.884760E+02 - 3.179718E+02 3.269719E+02 3.552118E+02 3.608047E+02 3.767115E+02 - 3.781667E+02 3.863875E+02 3.896231E+02 7.473099E+02 7.500823E+02 - 7.624191E+02 7.673588E+02 8.003290E+02 8.104551E+02 8.809437E+02 - 8.829348E+02 Phonon wavevector (reduced coordinates) : 0.22619 0.22619 0.22619 Phonon energies in Hartree : 2.925623E-04 3.180244E-04 3.748084E-04 3.972464E-04 4.035430E-04 4.209586E-04 4.556453E-04 4.653647E-04 5.612042E-04 5.652337E-04 6.185782E-04 6.281201E-04 8.039816E-04 8.130190E-04 8.607811E-04 8.783028E-04 1.030724E-03 1.060283E-03 1.262807E-03 1.321628E-03 1.441368E-03 1.496160E-03 1.614270E-03 1.647918E-03 1.715722E-03 1.723675E-03 1.758203E-03 1.778529E-03 3.403502E-03 3.419345E-03 3.470814E-03 3.498158E-03 3.639262E-03 3.701744E-03 4.012735E-03 4.023914E-03 Phonon frequencies in cm-1 : - 6.421000E+01 6.979829E+01 8.226095E+01 8.718550E+01 8.856745E+01 - 9.238973E+01 1.000026E+02 1.021357E+02 1.231701E+02 1.240545E+02 - 1.357622E+02 1.378564E+02 1.764536E+02 1.784370E+02 1.889196E+02 - 1.927652E+02 2.262177E+02 2.327053E+02 2.771540E+02 2.900639E+02 - 3.163437E+02 3.283691E+02 3.542914E+02 3.616762E+02 3.765575E+02 - 3.783030E+02 3.858810E+02 3.903419E+02 7.469824E+02 7.504595E+02 - 7.617557E+02 7.677570E+02 7.987256E+02 8.124389E+02 8.806936E+02 - 8.831472E+02 Phonon wavevector (reduced coordinates) : 0.22024 0.22024 0.22024 Phonon energies in Hartree : 2.893832E-04 3.194065E-04 3.720073E-04 3.978736E-04 4.049097E-04 4.227630E-04 4.560689E-04 4.672436E-04 5.598312E-04 5.645374E-04 6.180534E-04 6.276567E-04 7.962433E-04 8.069316E-04 8.671588E-04 8.852880E-04 1.027980E-03 1.063377E-03 1.255517E-03 1.328316E-03 1.433825E-03 1.502435E-03 1.610070E-03 1.651703E-03 1.715050E-03 1.724312E-03 1.755869E-03 1.782133E-03 3.401804E-03 3.421233E-03 3.468018E-03 3.499747E-03 3.632087E-03 3.710925E-03 4.011539E-03 4.024809E-03 Phonon frequencies in cm-1 : - 6.351226E+01 7.010162E+01 8.164617E+01 8.732315E+01 8.886741E+01 - 9.278575E+01 1.000955E+02 1.025481E+02 1.228687E+02 1.239016E+02 - 1.356470E+02 1.377547E+02 1.747552E+02 1.771010E+02 1.903194E+02 - 1.942983E+02 2.256156E+02 2.333842E+02 2.755541E+02 2.915316E+02 - 3.146881E+02 3.297464E+02 3.533694E+02 3.625070E+02 3.764099E+02 - 3.784428E+02 3.853688E+02 3.911329E+02 7.466096E+02 7.508738E+02 - 7.611419E+02 7.681056E+02 7.971510E+02 8.144538E+02 8.804309E+02 - 8.833435E+02 Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.21429 Phonon energies in Hartree : 2.861557E-04 3.201687E-04 3.691971E-04 3.972439E-04 4.082820E-04 4.240621E-04 4.573233E-04 4.690378E-04 5.581968E-04 5.635434E-04 6.175187E-04 6.270608E-04 7.875467E-04 8.018520E-04 8.735083E-04 8.924063E-04 1.025577E-03 1.066173E-03 1.248580E-03 1.334389E-03 1.426230E-03 1.508536E-03 1.605915E-03 1.655251E-03 1.714298E-03 1.725193E-03 1.753529E-03 1.785971E-03 3.400047E-03 3.423171E-03 3.465443E-03 3.501138E-03 3.625081E-03 3.720166E-03 4.010293E-03 4.025618E-03 Phonon frequencies in cm-1 : - 6.280391E+01 7.026891E+01 8.102940E+01 8.718496E+01 8.960754E+01 - 9.307088E+01 1.003709E+02 1.029419E+02 1.225100E+02 1.236835E+02 - 1.355297E+02 1.376239E+02 1.728465E+02 1.759862E+02 1.917129E+02 - 1.958605E+02 2.250882E+02 2.339980E+02 2.740317E+02 2.928645E+02 - 3.130213E+02 3.310854E+02 3.524576E+02 3.632856E+02 3.762449E+02 - 3.786362E+02 3.848552E+02 3.919754E+02 7.462241E+02 7.512991E+02 - 7.605768E+02 7.684111E+02 7.956133E+02 8.164821E+02 8.801576E+02 - 8.835211E+02 Phonon wavevector (reduced coordinates) : 0.20833 0.20833 0.20833 Phonon energies in Hartree : 2.828364E-04 3.201864E-04 3.663671E-04 3.968439E-04 4.122512E-04 4.248898E-04 4.594072E-04 4.707224E-04 5.562678E-04 5.622759E-04 6.169789E-04 6.263583E-04 7.782230E-04 7.977461E-04 8.796607E-04 8.995589E-04 1.023499E-03 1.068690E-03 1.242015E-03 1.339784E-03 1.418658E-03 1.514353E-03 1.601893E-03 1.658533E-03 1.713367E-03 1.726498E-03 1.751218E-03 1.789955E-03 3.398327E-03 3.425094E-03 3.463075E-03 3.502362E-03 3.618281E-03 3.729397E-03 4.009006E-03 4.026332E-03 Phonon frequencies in cm-1 : - 6.207542E+01 7.027280E+01 8.040829E+01 8.709717E+01 9.047869E+01 - 9.325254E+01 1.008282E+02 1.033116E+02 1.220867E+02 1.234053E+02 - 1.354112E+02 1.374698E+02 1.708002E+02 1.750850E+02 1.930632E+02 - 1.974304E+02 2.246320E+02 2.345504E+02 2.725907E+02 2.940487E+02 - 3.113595E+02 3.323621E+02 3.515749E+02 3.640060E+02 3.760406E+02 - 3.789225E+02 3.843479E+02 3.928498E+02 7.458465E+02 7.517212E+02 - 7.600571E+02 7.686795E+02 7.941209E+02 8.185081E+02 8.798750E+02 - 8.836778E+02 Phonon wavevector (reduced coordinates) : 0.20238 0.20238 0.20238 Phonon energies in Hartree : 2.793705E-04 3.193534E-04 3.635336E-04 3.970818E-04 4.164138E-04 4.253837E-04 4.621838E-04 4.723094E-04 5.540194E-04 5.607761E-04 6.164232E-04 6.255896E-04 7.685681E-04 7.944985E-04 8.855190E-04 9.066657E-04 1.021737E-03 1.070951E-03 1.235831E-03 1.344437E-03 1.411190E-03 1.519737E-03 1.598139E-03 1.661545E-03 1.712199E-03 1.728309E-03 1.748993E-03 1.794006E-03 3.396709E-03 3.426964E-03 3.460892E-03 3.503440E-03 3.611728E-03 3.738554E-03 4.007683E-03 4.026943E-03 Phonon frequencies in cm-1 : - 6.131474E+01 7.008997E+01 7.978641E+01 8.714938E+01 9.139226E+01 - 9.336092E+01 1.014376E+02 1.036599E+02 1.215932E+02 1.230761E+02 - 1.352892E+02 1.373011E+02 1.686812E+02 1.743723E+02 1.943489E+02 - 1.989901E+02 2.242454E+02 2.350466E+02 2.712335E+02 2.950698E+02 - 3.097204E+02 3.335437E+02 3.507509E+02 3.646670E+02 3.757843E+02 - 3.793201E+02 3.838596E+02 3.937388E+02 7.454915E+02 7.521316E+02 - 7.595781E+02 7.689161E+02 7.926827E+02 8.205177E+02 8.795848E+02 - 8.838118E+02 Phonon wavevector (reduced coordinates) : 0.19643 0.19643 0.19643 Phonon energies in Hartree : 2.756972E-04 3.175898E-04 3.607525E-04 3.980223E-04 4.205857E-04 4.257689E-04 4.653729E-04 4.738923E-04 5.514486E-04 5.590970E-04 6.158260E-04 6.248060E-04 7.587761E-04 7.920312E-04 8.910109E-04 9.136589E-04 1.020295E-03 1.072985E-03 1.230031E-03 1.348281E-03 1.403914E-03 1.524475E-03 1.594857E-03 1.664301E-03 1.710767E-03 1.730612E-03 1.746943E-03 1.798060E-03 3.395244E-03 3.428755E-03 3.458869E-03 3.504387E-03 3.605466E-03 3.747581E-03 4.006334E-03 4.027443E-03 Phonon frequencies in cm-1 : - 6.050855E+01 6.970291E+01 7.917603E+01 8.735579E+01 9.230789E+01 - 9.344548E+01 1.021375E+02 1.040073E+02 1.210290E+02 1.227076E+02 - 1.351582E+02 1.371291E+02 1.665321E+02 1.738308E+02 1.955543E+02 - 2.005250E+02 2.239289E+02 2.354930E+02 2.699605E+02 2.959135E+02 - 3.081234E+02 3.345835E+02 3.500307E+02 3.652718E+02 3.754700E+02 - 3.798254E+02 3.834097E+02 3.946285E+02 7.451700E+02 7.525247E+02 - 7.591340E+02 7.691241E+02 7.913084E+02 8.224989E+02 8.792886E+02 - 8.839215E+02 Phonon wavevector (reduced coordinates) : 0.19048 0.19048 0.19048 Phonon energies in Hartree : 2.717561E-04 3.148477E-04 3.581056E-04 3.995966E-04 4.242756E-04 4.266343E-04 4.684750E-04 4.757608E-04 5.485897E-04 5.572954E-04 6.151539E-04 6.240615E-04 7.489806E-04 7.902837E-04 8.960692E-04 9.204841E-04 1.019185E-03 1.074827E-03 1.224610E-03 1.351247E-03 1.396931E-03 1.528280E-03 1.592336E-03 1.666828E-03 1.709049E-03 1.733301E-03 1.745208E-03 1.802067E-03 3.393971E-03 3.430451E-03 3.456977E-03 3.505208E-03 3.599546E-03 3.756429E-03 4.004963E-03 4.027828E-03 Phonon frequencies in cm-1 : - 5.964356E+01 6.910108E+01 7.859510E+01 8.770133E+01 9.311774E+01 - 9.363541E+01 1.028184E+02 1.044174E+02 1.204015E+02 1.223122E+02 - 1.350107E+02 1.369657E+02 1.643822E+02 1.734472E+02 1.966645E+02 - 2.020229E+02 2.236852E+02 2.358972E+02 2.687709E+02 2.965643E+02 - 3.065909E+02 3.354187E+02 3.494773E+02 3.658265E+02 3.750929E+02 - 3.804155E+02 3.830288E+02 3.955079E+02 7.448906E+02 7.528970E+02 - 7.587188E+02 7.693043E+02 7.900090E+02 8.244408E+02 8.789878E+02 - 8.840061E+02 Phonon wavevector (reduced coordinates) : 0.18452 0.18452 0.18452 Phonon energies in Hartree : 2.674923E-04 3.111157E-04 3.556680E-04 4.016695E-04 4.258192E-04 4.297289E-04 4.707661E-04 4.784207E-04 5.455309E-04 5.554269E-04 6.143785E-04 6.233991E-04 7.392851E-04 7.891923E-04 9.006238E-04 9.271040E-04 1.018424E-03 1.076516E-03 1.219560E-03 1.353255E-03 1.390362E-03 1.530814E-03 1.590921E-03 1.669161E-03 1.707014E-03 1.736120E-03 1.744065E-03 1.805990E-03 3.392917E-03 3.432041E-03 3.455192E-03 3.505894E-03 3.594023E-03 3.765057E-03 4.003580E-03 4.028095E-03 Phonon frequencies in cm-1 : - 5.870777E+01 6.828201E+01 7.806010E+01 8.815627E+01 9.345652E+01 - 9.431459E+01 1.033212E+02 1.050012E+02 1.197302E+02 1.219021E+02 - 1.348405E+02 1.368203E+02 1.622543E+02 1.732077E+02 1.976641E+02 - 2.034758E+02 2.235183E+02 2.362679E+02 2.676625E+02 2.970051E+02 - 3.051491E+02 3.359747E+02 3.491667E+02 3.663386E+02 3.746462E+02 - 3.810343E+02 3.827779E+02 3.963689E+02 7.446593E+02 7.532460E+02 - 7.583269E+02 7.694547E+02 7.887969E+02 8.263345E+02 8.786841E+02 - 8.840647E+02 Phonon wavevector (reduced coordinates) : 0.17857 0.17857 0.17857 Phonon energies in Hartree : 2.628615E-04 3.064219E-04 3.534759E-04 4.040795E-04 4.266722E-04 4.336448E-04 4.719415E-04 4.819442E-04 5.424283E-04 5.535475E-04 6.134911E-04 6.228347E-04 7.297784E-04 7.886817E-04 9.046003E-04 9.335028E-04 1.018032E-03 1.078096E-03 1.214864E-03 1.354221E-03 1.384343E-03 1.531778E-03 1.590917E-03 1.671327E-03 1.704633E-03 1.738344E-03 1.744249E-03 1.809802E-03 3.392103E-03 3.433518E-03 3.453489E-03 3.506418E-03 3.588963E-03 3.773430E-03 4.002190E-03 4.028243E-03 Phonon frequencies in cm-1 : - 5.769143E+01 6.725184E+01 7.757900E+01 8.868520E+01 9.364372E+01 - 9.517404E+01 1.035792E+02 1.057745E+02 1.190493E+02 1.214896E+02 - 1.346457E+02 1.366964E+02 1.601678E+02 1.730956E+02 1.985368E+02 - 2.048802E+02 2.234323E+02 2.366147E+02 2.666319E+02 2.972171E+02 - 3.038283E+02 3.361864E+02 3.491659E+02 3.668138E+02 3.741237E+02 - 3.815224E+02 3.828185E+02 3.972057E+02 7.444805E+02 7.535701E+02 - 7.579532E+02 7.695697E+02 7.876863E+02 8.281722E+02 8.783791E+02 - 8.840971E+02 Phonon wavevector (reduced coordinates) : 0.17262 0.17262 0.17262 Phonon energies in Hartree : 2.578325E-04 3.008295E-04 3.515125E-04 4.066651E-04 4.277585E-04 4.374530E-04 4.723158E-04 4.857598E-04 5.395161E-04 5.517193E-04 6.125102E-04 6.223495E-04 7.205427E-04 7.886616E-04 9.079270E-04 9.396886E-04 1.018017E-03 1.079615E-03 1.210505E-03 1.354071E-03 1.379015E-03 1.531064E-03 1.592441E-03 1.673330E-03 1.701909E-03 1.739130E-03 1.746592E-03 1.813488E-03 3.391538E-03 3.434877E-03 3.451850E-03 3.506737E-03 3.584438E-03 3.781518E-03 4.000801E-03 4.028271E-03 Phonon frequencies in cm-1 : - 5.658770E+01 6.602445E+01 7.714808E+01 8.925268E+01 9.388214E+01 - 9.600984E+01 1.036613E+02 1.066119E+02 1.184101E+02 1.210884E+02 - 1.344305E+02 1.365899E+02 1.581409E+02 1.730912E+02 1.992669E+02 - 2.062378E+02 2.234289E+02 2.369481E+02 2.656751E+02 2.971842E+02 - 3.026588E+02 3.360298E+02 3.495003E+02 3.672536E+02 3.735258E+02 - 3.816949E+02 3.833327E+02 3.980146E+02 7.443565E+02 7.538685E+02 - 7.575936E+02 7.696399E+02 7.866932E+02 8.299473E+02 8.780744E+02 - 8.841034E+02 Phonon wavevector (reduced coordinates) : 0.16667 0.16667 0.16667 Phonon energies in Hartree : 2.523879E-04 2.944244E-04 3.497121E-04 4.092788E-04 4.292099E-04 4.409429E-04 4.722073E-04 4.892738E-04 5.371013E-04 5.500238E-04 6.114758E-04 6.218959E-04 7.116580E-04 7.890267E-04 9.105472E-04 9.456911E-04 1.018367E-03 1.081124E-03 1.206460E-03 1.352806E-03 1.374451E-03 1.528821E-03 1.595344E-03 1.675134E-03 1.698912E-03 1.739267E-03 1.750260E-03 1.817037E-03 3.391227E-03 3.436116E-03 3.450265E-03 3.506796E-03 3.580526E-03 3.789298E-03 3.999421E-03 4.028183E-03 Phonon frequencies in cm-1 : - 5.539274E+01 6.461869E+01 7.675293E+01 8.982632E+01 9.420068E+01 - 9.677578E+01 1.036375E+02 1.073832E+02 1.178801E+02 1.207163E+02 - 1.342034E+02 1.364904E+02 1.561909E+02 1.731713E+02 1.998420E+02 - 2.075552E+02 2.235056E+02 2.372792E+02 2.647874E+02 2.969066E+02 - 3.016571E+02 3.355374E+02 3.501376E+02 3.676494E+02 3.728680E+02 - 3.817251E+02 3.841376E+02 3.987936E+02 7.442882E+02 7.541404E+02 - 7.572457E+02 7.696529E+02 7.858347E+02 8.316547E+02 8.777714E+02 - 8.840839E+02 Phonon wavevector (reduced coordinates) : 0.16071 0.16071 0.16071 Phonon energies in Hartree : 2.465230E-04 2.873005E-04 3.479753E-04 4.117892E-04 4.310369E-04 4.439258E-04 4.718594E-04 4.920146E-04 5.354988E-04 5.485857E-04 6.104361E-04 6.214110E-04 7.032044E-04 7.896578E-04 9.124355E-04 9.515553E-04 1.019040E-03 1.082676E-03 1.202707E-03 1.350595E-03 1.370570E-03 1.525361E-03 1.599302E-03 1.676598E-03 1.695845E-03 1.739467E-03 1.754465E-03 1.820447E-03 3.391166E-03 3.437232E-03 3.448730E-03 3.506530E-03 3.577306E-03 3.796749E-03 3.998055E-03 4.027980E-03 Phonon frequencies in cm-1 : - 5.410554E+01 6.305517E+01 7.637174E+01 9.037728E+01 9.460167E+01 - 9.743044E+01 1.035612E+02 1.079847E+02 1.175284E+02 1.204006E+02 - 1.339752E+02 1.363840E+02 1.543355E+02 1.733099E+02 2.002564E+02 - 2.088423E+02 2.236534E+02 2.376199E+02 2.639637E+02 2.964214E+02 - 3.008054E+02 3.347780E+02 3.510063E+02 3.679708E+02 3.721949E+02 - 3.817688E+02 3.850605E+02 3.995420E+02 7.442748E+02 7.543851E+02 - 7.569087E+02 7.695944E+02 7.851278E+02 8.332902E+02 8.774717E+02 - 8.840395E+02 Phonon wavevector (reduced coordinates) : 0.15476 0.15476 0.15476 Phonon energies in Hartree : 2.402437E-04 2.795488E-04 3.461832E-04 4.140666E-04 4.331660E-04 4.461925E-04 4.715543E-04 4.936761E-04 5.348489E-04 5.476147E-04 6.094362E-04 6.208292E-04 6.952627E-04 7.904251E-04 9.136107E-04 9.573304E-04 1.019966E-03 1.084326E-03 1.199222E-03 1.347784E-03 1.367122E-03 1.521022E-03 1.603942E-03 1.677377E-03 1.693154E-03 1.739876E-03 1.758958E-03 1.823720E-03 3.391346E-03 3.438214E-03 3.447253E-03 3.505876E-03 3.574842E-03 3.803858E-03 3.996711E-03 4.027668E-03 Phonon frequencies in cm-1 : - 5.272739E+01 6.135386E+01 7.597843E+01 9.087713E+01 9.506895E+01 - 9.792794E+01 1.034942E+02 1.083494E+02 1.173858E+02 1.201875E+02 - 1.337558E+02 1.362563E+02 1.525925E+02 1.734783E+02 2.005144E+02 - 2.101097E+02 2.238566E+02 2.379821E+02 2.631988E+02 2.958044E+02 - 3.000486E+02 3.338258E+02 3.520245E+02 3.681418E+02 3.716043E+02 - 3.818586E+02 3.860467E+02 4.002603E+02 7.443144E+02 7.546008E+02 - 7.565846E+02 7.694508E+02 7.845871E+02 8.348504E+02 8.771767E+02 - 8.839710E+02 Phonon wavevector (reduced coordinates) : 0.14881 0.14881 0.14881 Phonon energies in Hartree : 2.335639E-04 2.712515E-04 3.442061E-04 4.159455E-04 4.354075E-04 4.476370E-04 4.716255E-04 4.942462E-04 5.348818E-04 5.474465E-04 6.085081E-04 6.200944E-04 6.879141E-04 7.911926E-04 9.141394E-04 9.630592E-04 1.021052E-03 1.086128E-03 1.195979E-03 1.344773E-03 1.363810E-03 1.516088E-03 1.608905E-03 1.676874E-03 1.691575E-03 1.740475E-03 1.763649E-03 1.826861E-03 3.391752E-03 3.439041E-03 3.445864E-03 3.504790E-03 3.573176E-03 3.810615E-03 3.995395E-03 4.027253E-03 Phonon frequencies in cm-1 : - 5.126135E+01 5.953282E+01 7.554450E+01 9.128949E+01 9.556089E+01 - 9.824497E+01 1.035098E+02 1.084745E+02 1.173930E+02 1.201506E+02 - 1.335521E+02 1.360950E+02 1.509797E+02 1.736467E+02 2.006304E+02 - 2.113671E+02 2.240949E+02 2.383776E+02 2.624872E+02 2.951435E+02 - 2.993218E+02 3.327428E+02 3.531138E+02 3.680312E+02 3.712577E+02 - 3.819902E+02 3.870762E+02 4.009496E+02 7.444036E+02 7.547823E+02 - 7.562797E+02 7.692126E+02 7.842215E+02 8.363333E+02 8.768878E+02 - 8.838798E+02 Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.14286 Phonon energies in Hartree : 2.265033E-04 2.624810E-04 3.419053E-04 4.171588E-04 4.373871E-04 4.485841E-04 4.723053E-04 4.940172E-04 5.349826E-04 5.484278E-04 6.076601E-04 6.191729E-04 6.812358E-04 7.918252E-04 9.141283E-04 9.687696E-04 1.022202E-03 1.088130E-03 1.192952E-03 1.341891E-03 1.360412E-03 1.510771E-03 1.613838E-03 1.674822E-03 1.691572E-03 1.741200E-03 1.768490E-03 1.829878E-03 3.392366E-03 3.439650E-03 3.444636E-03 3.503259E-03 3.572313E-03 3.817012E-03 3.994112E-03 4.026740E-03 Phonon frequencies in cm-1 : - 4.971173E+01 5.760792E+01 7.503955E+01 9.155577E+01 9.599537E+01 - 9.845282E+01 1.036590E+02 1.084242E+02 1.174151E+02 1.203660E+02 - 1.333660E+02 1.358927E+02 1.495140E+02 1.737856E+02 2.006280E+02 - 2.126204E+02 2.243473E+02 2.388169E+02 2.618226E+02 2.945110E+02 - 2.985759E+02 3.315758E+02 3.541964E+02 3.675808E+02 3.712571E+02 - 3.821492E+02 3.881387E+02 4.016118E+02 7.445384E+02 7.549158E+02 - 7.560102E+02 7.688765E+02 7.840320E+02 8.377374E+02 8.766063E+02 - 8.837674E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1429 0.1429 0.1429 Speed of sound for this q and mode: in atomic units: 0.8451971856E-03 in SI units m/s: 1849.03049 Partial Debye temperature for this q and mode: in atomic units: 0.3222891740E-03 in SI units K : 101.77075 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1429 0.1429 0.1429 Speed of sound for this q and mode: in atomic units: 0.9794480034E-03 in SI units m/s: 2142.72983 Partial Debye temperature for this q and mode: in atomic units: 0.3734814708E-03 in SI units K : 117.93598 Phonon wavevector (reduced coordinates) : 0.13690 0.13690 0.13690 Phonon energies in Hartree : 2.190850E-04 2.533002E-04 3.391308E-04 4.172804E-04 4.386443E-04 4.499438E-04 4.735530E-04 4.934081E-04 5.347299E-04 5.505406E-04 6.068597E-04 6.180733E-04 6.752946E-04 7.921995E-04 9.137066E-04 9.744692E-04 1.023340E-03 1.090366E-03 1.190108E-03 1.339367E-03 1.356806E-03 1.505227E-03 1.618326E-03 1.671888E-03 1.692782E-03 1.741977E-03 1.773449E-03 1.832781E-03 3.393165E-03 3.439883E-03 3.443741E-03 3.501303E-03 3.572216E-03 3.823047E-03 3.992869E-03 4.026139E-03 Phonon frequencies in cm-1 : - 4.808360E+01 5.559296E+01 7.443061E+01 9.158247E+01 9.627129E+01 - 9.875124E+01 1.039329E+02 1.082906E+02 1.173596E+02 1.208297E+02 - 1.331903E+02 1.356514E+02 1.482100E+02 1.738677E+02 2.005354E+02 - 2.138713E+02 2.245971E+02 2.393076E+02 2.611986E+02 2.939570E+02 - 2.977845E+02 3.303590E+02 3.551814E+02 3.669370E+02 3.715226E+02 - 3.823197E+02 3.892271E+02 4.022488E+02 7.447137E+02 7.549672E+02 - 7.558139E+02 7.684472E+02 7.840107E+02 8.390619E+02 8.763334E+02 - 8.836355E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1369 0.1369 0.1369 Speed of sound for this q and mode: in atomic units: 0.8530600042E-03 in SI units m/s: 1866.23191 Partial Debye temperature for this q and mode: in atomic units: 0.3252874108E-03 in SI units K : 102.71752 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1369 0.1369 0.1369 Speed of sound for this q and mode: in atomic units: 0.9862850354E-03 in SI units m/s: 2157.68715 Partial Debye temperature for this q and mode: in atomic units: 0.3760885564E-03 in SI units K : 118.75923 Phonon wavevector (reduced coordinates) : 0.13095 0.13095 0.13095 Phonon energies in Hartree : 2.113342E-04 2.437639E-04 3.357155E-04 4.158277E-04 4.392966E-04 4.523911E-04 4.751048E-04 4.927981E-04 5.341582E-04 5.533235E-04 6.060083E-04 6.168723E-04 6.701368E-04 7.922161E-04 9.130045E-04 9.801396E-04 1.024434E-03 1.092853E-03 1.187416E-03 1.337350E-03 1.352951E-03 1.499569E-03 1.621814E-03 1.669093E-03 1.694656E-03 1.742737E-03 1.778500E-03 1.835578E-03 3.394122E-03 3.439543E-03 3.443398E-03 3.498974E-03 3.572814E-03 3.828721E-03 3.991669E-03 4.025458E-03 Phonon frequencies in cm-1 : - 4.638249E+01 5.350000E+01 7.368104E+01 9.126363E+01 9.641446E+01 - 9.928837E+01 1.042734E+02 1.081567E+02 1.172342E+02 1.214405E+02 - 1.330035E+02 1.353878E+02 1.470780E+02 1.738713E+02 2.003813E+02 - 2.151158E+02 2.248373E+02 2.398535E+02 2.606076E+02 2.935143E+02 - 2.969384E+02 3.291174E+02 3.559470E+02 3.663237E+02 3.719339E+02 - 3.824866E+02 3.903356E+02 4.028629E+02 7.449238E+02 7.548923E+02 - 7.557385E+02 7.679360E+02 7.841420E+02 8.403070E+02 8.760701E+02 - 8.834859E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1310 0.1310 0.1310 Speed of sound for this q and mode: in atomic units: 0.8602839484E-03 in SI units m/s: 1882.03567 Partial Debye temperature for this q and mode: in atomic units: 0.3280420331E-03 in SI units K : 103.58736 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1310 0.1310 0.1310 Speed of sound for this q and mode: in atomic units: 0.9922967224E-03 in SI units m/s: 2170.83886 Partial Debye temperature for this q and mode: in atomic units: 0.3783809228E-03 in SI units K : 119.48310 Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500 Phonon energies in Hartree : 2.032768E-04 2.339204E-04 3.314721E-04 4.126476E-04 4.400631E-04 4.557638E-04 4.766462E-04 4.924807E-04 5.334682E-04 5.562441E-04 6.049252E-04 6.157257E-04 6.657774E-04 7.918153E-04 9.121326E-04 9.857293E-04 1.025515E-03 1.095587E-03 1.184837E-03 1.335933E-03 1.348856E-03 1.493885E-03 1.623587E-03 1.667404E-03 1.696876E-03 1.743425E-03 1.783616E-03 1.838280E-03 3.395210E-03 3.438725E-03 3.443529E-03 3.496342E-03 3.574013E-03 3.834035E-03 3.990518E-03 4.024706E-03 Phonon frequencies in cm-1 : - 4.461410E+01 5.133960E+01 7.274972E+01 9.056568E+01 9.658269E+01 - 1.000286E+02 1.046118E+02 1.080870E+02 1.170827E+02 1.220815E+02 - 1.327657E+02 1.351362E+02 1.461213E+02 1.737834E+02 2.001900E+02 - 2.163426E+02 2.250746E+02 2.404536E+02 2.600416E+02 2.932035E+02 - 2.960396E+02 3.278698E+02 3.563362E+02 3.659529E+02 3.724213E+02 - 3.826375E+02 3.914584E+02 4.034559E+02 7.451624E+02 7.547128E+02 - 7.557672E+02 7.673584E+02 7.844053E+02 8.414733E+02 8.758174E+02 - 8.833209E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1250 0.1250 0.1250 Speed of sound for this q and mode: in atomic units: 0.8668885390E-03 in SI units m/s: 1896.48448 Partial Debye temperature for this q and mode: in atomic units: 0.3305604845E-03 in SI units K : 104.38262 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1250 0.1250 0.1250 Speed of sound for this q and mode: in atomic units: 0.9975706055E-03 in SI units m/s: 2182.37649 Partial Debye temperature for this q and mode: in atomic units: 0.3803919510E-03 in SI units K : 120.11814 Phonon wavevector (reduced coordinates) : 0.11905 0.11905 0.11905 Phonon energies in Hartree : 1.949389E-04 2.238122E-04 3.261967E-04 4.081385E-04 4.413010E-04 4.596840E-04 4.779270E-04 4.926671E-04 5.328238E-04 5.589178E-04 6.033960E-04 6.148083E-04 6.621924E-04 7.909895E-04 9.111666E-04 9.911412E-04 1.026695E-03 1.098543E-03 1.182332E-03 1.335170E-03 1.344566E-03 1.488238E-03 1.623017E-03 1.667550E-03 1.699285E-03 1.743995E-03 1.788770E-03 1.840896E-03 3.396396E-03 3.437719E-03 3.443866E-03 3.493486E-03 3.575711E-03 3.838995E-03 3.989418E-03 4.023893E-03 Phonon frequencies in cm-1 : - 4.278413E+01 4.912111E+01 7.159191E+01 8.957604E+01 9.685437E+01 - 1.008890E+02 1.048928E+02 1.081279E+02 1.169413E+02 1.226683E+02 - 1.324301E+02 1.349348E+02 1.453344E+02 1.736021E+02 1.999780E+02 - 2.175303E+02 2.253335E+02 2.411023E+02 2.594918E+02 2.930359E+02 - 2.950982E+02 3.266306E+02 3.562111E+02 3.659850E+02 3.729500E+02 - 3.827627E+02 3.925896E+02 4.040299E+02 7.454228E+02 7.544921E+02 - 7.558413E+02 7.667315E+02 7.847779E+02 8.425619E+02 8.755761E+02 - 8.831425E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1190 0.1190 0.1190 Speed of sound for this q and mode: in atomic units: 0.8728973806E-03 in SI units m/s: 1909.62997 Partial Debye temperature for this q and mode: in atomic units: 0.3328517659E-03 in SI units K : 105.10615 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1190 0.1190 0.1190 Speed of sound for this q and mode: in atomic units: 0.1002186574E-02 in SI units m/s: 2192.47480 Partial Debye temperature for this q and mode: in atomic units: 0.3821521044E-03 in SI units K : 120.67395 Phonon wavevector (reduced coordinates) : 0.11310 0.11310 0.11310 Phonon energies in Hartree : 1.863459E-04 2.134770E-04 3.196861E-04 4.029475E-04 4.429380E-04 4.638707E-04 4.788493E-04 4.934590E-04 5.323325E-04 5.611211E-04 6.013088E-04 6.141664E-04 6.593143E-04 7.897925E-04 9.101400E-04 9.962193E-04 1.028172E-03 1.101675E-03 1.179860E-03 1.335045E-03 1.340185E-03 1.482682E-03 1.620021E-03 1.669650E-03 1.701795E-03 1.744416E-03 1.793933E-03 1.843431E-03 3.397651E-03 3.436695E-03 3.444264E-03 3.490479E-03 3.577806E-03 3.843608E-03 3.988374E-03 4.023030E-03 Phonon frequencies in cm-1 : - 4.089820E+01 4.685279E+01 7.016298E+01 8.843675E+01 9.721365E+01 - 1.018079E+02 1.050953E+02 1.083017E+02 1.168335E+02 1.231518E+02 - 1.319720E+02 1.347940E+02 1.447028E+02 1.733394E+02 1.997526E+02 - 2.186449E+02 2.256578E+02 2.417897E+02 2.589494E+02 2.930085E+02 - 2.941365E+02 3.254110E+02 3.555535E+02 3.664459E+02 3.735008E+02 - 3.828551E+02 3.937228E+02 4.045863E+02 7.456982E+02 7.542674E+02 - 7.559285E+02 7.660716E+02 7.852376E+02 8.435745E+02 8.753469E+02 - 8.829529E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1131 0.1131 0.1131 Speed of sound for this q and mode: in atomic units: 0.8783367451E-03 in SI units m/s: 1921.52962 Partial Debye temperature for this q and mode: in atomic units: 0.3349258953E-03 in SI units K : 105.76111 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1131 0.1131 0.1131 Speed of sound for this q and mode: in atomic units: 0.1006218505E-02 in SI units m/s: 2201.29542 Partial Debye temperature for this q and mode: in atomic units: 0.3836895534E-03 in SI units K : 121.15943 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1131 0.1131 0.1131 Speed of sound for this q and mode: in atomic units: 0.1506832220E-02 in SI units m/s: 3296.48367 Partial Debye temperature for this q and mode: in atomic units: 0.5745827363E-03 in SI units K : 181.43866 Phonon wavevector (reduced coordinates) : 0.10714 0.10714 0.10714 Phonon energies in Hartree : 1.775227E-04 2.029482E-04 3.117694E-04 3.976438E-04 4.448118E-04 4.680423E-04 4.795704E-04 4.948157E-04 5.320653E-04 5.627575E-04 5.987257E-04 6.136459E-04 6.570317E-04 7.883392E-04 9.090462E-04 1.000750E-03 1.030224E-03 1.104928E-03 1.177383E-03 1.334605E-03 1.336745E-03 1.477256E-03 1.615075E-03 1.673239E-03 1.704350E-03 1.744669E-03 1.799073E-03 1.845891E-03 3.398942E-03 3.435728E-03 3.444667E-03 3.487388E-03 3.580202E-03 3.847884E-03 3.987388E-03 4.022126E-03 Phonon frequencies in cm-1 : - 3.896172E+01 4.454198E+01 6.842547E+01 8.727274E+01 9.762491E+01 - 1.027234E+02 1.052535E+02 1.085995E+02 1.167748E+02 1.235110E+02 - 1.314051E+02 1.346797E+02 1.442018E+02 1.730205E+02 1.995126E+02 - 2.196392E+02 2.261079E+02 2.425038E+02 2.584057E+02 2.929120E+02 - 2.933816E+02 3.242202E+02 3.544679E+02 3.672335E+02 3.740617E+02 - 3.829106E+02 3.948509E+02 4.051263E+02 7.459816E+02 7.540552E+02 - 7.560171E+02 7.653932E+02 7.857635E+02 8.445129E+02 8.751304E+02 - 8.827547E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 0.1071 Speed of sound for this q and mode: in atomic units: 0.8832346240E-03 in SI units m/s: 1932.24466 Partial Debye temperature for this q and mode: in atomic units: 0.3367935463E-03 in SI units K : 106.35086 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 0.1071 Speed of sound for this q and mode: in atomic units: 0.1009735202E-02 in SI units m/s: 2208.98887 Partial Debye temperature for this q and mode: in atomic units: 0.3850305347E-03 in SI units K : 121.58288 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1071 0.1071 0.1071 Speed of sound for this q and mode: in atomic units: 0.1551157024E-02 in SI units m/s: 3393.45265 Partial Debye temperature for this q and mode: in atomic units: 0.5914845960E-03 in SI units K : 186.77584 Phonon wavevector (reduced coordinates) : 0.10119 0.10119 0.10119 Phonon energies in Hartree : 1.684928E-04 1.922552E-04 3.023445E-04 3.926164E-04 4.467993E-04 4.716810E-04 4.806397E-04 4.966018E-04 5.320697E-04 5.638189E-04 5.958034E-04 6.129907E-04 6.551868E-04 7.867961E-04 9.078487E-04 1.004517E-03 1.033130E-03 1.108241E-03 1.174865E-03 1.330602E-03 1.337562E-03 1.471994E-03 1.608764E-03 1.677728E-03 1.706911E-03 1.744744E-03 1.804157E-03 1.848281E-03 3.400238E-03 3.434856E-03 3.445062E-03 3.484268E-03 3.582816E-03 3.851833E-03 3.986461E-03 4.021194E-03 Phonon frequencies in cm-1 : - 3.697989E+01 4.219515E+01 6.635695E+01 8.616934E+01 9.806110E+01 - 1.035220E+02 1.054882E+02 1.089915E+02 1.167758E+02 1.237440E+02 - 1.307637E+02 1.345359E+02 1.437969E+02 1.726818E+02 1.992498E+02 - 2.204659E+02 2.267458E+02 2.432308E+02 2.578530E+02 2.920335E+02 - 2.935610E+02 3.230653E+02 3.530830E+02 3.682187E+02 3.746238E+02 - 3.829270E+02 3.959668E+02 4.056508E+02 7.462660E+02 7.538637E+02 - 7.561036E+02 7.647083E+02 7.863372E+02 8.453796E+02 8.749270E+02 - 8.825500E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.1012 0.1012 0.1012 Speed of sound for this q and mode: in atomic units: 0.8876201216E-03 in SI units m/s: 1941.83878 Partial Debye temperature for this q and mode: in atomic units: 0.3384658169E-03 in SI units K : 106.87892 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.1012 0.1012 0.1012 Speed of sound for this q and mode: in atomic units: 0.1012800759E-02 in SI units m/s: 2215.69536 Partial Debye temperature for this q and mode: in atomic units: 0.3861994876E-03 in SI units K : 121.95201 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.1012 0.1012 0.1012 Speed of sound for this q and mode: in atomic units: 0.1592751120E-02 in SI units m/s: 3484.44769 Partial Debye temperature for this q and mode: in atomic units: 0.6073451870E-03 in SI units K : 191.78421 Phonon wavevector (reduced coordinates) : 0.09524 0.09524 0.09524 Phonon energies in Hartree : 1.592787E-04 1.814238E-04 2.913988E-04 3.880786E-04 4.488236E-04 4.739062E-04 4.830092E-04 4.986767E-04 5.323757E-04 5.643501E-04 5.926981E-04 6.119696E-04 6.535780E-04 7.853613E-04 9.064961E-04 1.007421E-03 1.037046E-03 1.111550E-03 1.172278E-03 1.326074E-03 1.339655E-03 1.466924E-03 1.601526E-03 1.682677E-03 1.709446E-03 1.744641E-03 1.809151E-03 1.850603E-03 3.401510E-03 3.434099E-03 3.445444E-03 3.481163E-03 3.585572E-03 3.855466E-03 3.985595E-03 4.020243E-03 Phonon frequencies in cm-1 : - 3.495764E+01 3.981792E+01 6.395464E+01 8.517340E+01 9.850539E+01 - 1.040104E+02 1.060083E+02 1.094469E+02 1.168430E+02 1.238605E+02 - 1.300822E+02 1.343118E+02 1.434438E+02 1.723669E+02 1.989529E+02 - 2.211034E+02 2.276052E+02 2.439570E+02 2.572853E+02 2.910396E+02 - 2.940204E+02 3.219525E+02 3.514943E+02 3.693048E+02 3.751801E+02 - 3.829045E+02 3.970627E+02 4.061603E+02 7.465452E+02 7.536975E+02 - 7.561876E+02 7.640269E+02 7.869422E+02 8.461769E+02 8.747370E+02 - 8.823413E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0952 0.0952 0.0952 Speed of sound for this q and mode: in atomic units: 0.8915230868E-03 in SI units m/s: 1950.37726 Partial Debye temperature for this q and mode: in atomic units: 0.3399540890E-03 in SI units K : 107.34888 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0952 0.0952 0.0952 Speed of sound for this q and mode: in atomic units: 0.1015474488E-02 in SI units m/s: 2221.54466 Partial Debye temperature for this q and mode: in atomic units: 0.3872190294E-03 in SI units K : 122.27395 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0952 0.0952 0.0952 Speed of sound for this q and mode: in atomic units: 0.1631032153E-02 in SI units m/s: 3568.19478 Partial Debye temperature for this q and mode: in atomic units: 0.6219424465E-03 in SI units K : 196.39366 Phonon wavevector (reduced coordinates) : 0.08929 0.08929 0.08929 Phonon energies in Hartree : 1.499018E-04 1.704761E-04 2.790027E-04 3.841058E-04 4.508397E-04 4.745874E-04 4.868641E-04 5.009393E-04 5.329977E-04 5.644183E-04 5.895317E-04 6.104327E-04 6.519759E-04 7.842370E-04 9.049382E-04 1.009560E-03 1.041908E-03 1.114797E-03 1.169604E-03 1.321575E-03 1.342512E-03 1.462068E-03 1.593635E-03 1.687802E-03 1.711930E-03 1.744369E-03 1.814018E-03 1.852857E-03 3.402732E-03 3.433469E-03 3.445820E-03 3.478110E-03 3.588407E-03 3.858795E-03 3.984791E-03 4.019284E-03 Phonon frequencies in cm-1 : - 3.289964E+01 3.741517E+01 6.123402E+01 8.430147E+01 9.894787E+01 - 1.041599E+02 1.068543E+02 1.099435E+02 1.169795E+02 1.238755E+02 - 1.293873E+02 1.339745E+02 1.430922E+02 1.721201E+02 1.986110E+02 - 2.215728E+02 2.286725E+02 2.446696E+02 2.566984E+02 2.900522E+02 - 2.946473E+02 3.208867E+02 3.497624E+02 3.704297E+02 3.757252E+02 - 3.828448E+02 3.981310E+02 4.066550E+02 7.468133E+02 7.535593E+02 - 7.562700E+02 7.633568E+02 7.875643E+02 8.469076E+02 8.745606E+02 - 8.821310E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 0.0893 Speed of sound for this q and mode: in atomic units: 0.8949738979E-03 in SI units m/s: 1957.92657 Partial Debye temperature for this q and mode: in atomic units: 0.3412699465E-03 in SI units K : 107.76440 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 0.0893 Speed of sound for this q and mode: in atomic units: 0.1017810593E-02 in SI units m/s: 2226.65533 Partial Debye temperature for this q and mode: in atomic units: 0.3881098293E-03 in SI units K : 122.55525 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0893 0.0893 0.0893 Speed of sound for this q and mode: in atomic units: 0.1665758146E-02 in SI units m/s: 3644.16453 Partial Debye temperature for this q and mode: in atomic units: 0.6351841038E-03 in SI units K : 200.57504 Phonon wavevector (reduced coordinates) : 0.08333 0.08333 0.08333 Phonon energies in Hartree : 1.403819E-04 1.594310E-04 2.652818E-04 3.806841E-04 4.528219E-04 4.744843E-04 4.914738E-04 5.033288E-04 5.339359E-04 5.640943E-04 5.863919E-04 6.083159E-04 6.501568E-04 7.835986E-04 9.031391E-04 1.011155E-03 1.047503E-03 1.117926E-03 1.166835E-03 1.317194E-03 1.346072E-03 1.457445E-03 1.585264E-03 1.692924E-03 1.714341E-03 1.743941E-03 1.818723E-03 1.855043E-03 3.403882E-03 3.432969E-03 3.446194E-03 3.475136E-03 3.591263E-03 3.861833E-03 3.984050E-03 4.018330E-03 Phonon frequencies in cm-1 : - 3.081027E+01 3.499107E+01 5.822262E+01 8.355050E+01 9.938291E+01 - 1.041373E+02 1.078660E+02 1.104679E+02 1.171854E+02 1.238044E+02 - 1.286981E+02 1.335099E+02 1.426929E+02 1.719800E+02 1.982161E+02 - 2.219229E+02 2.299003E+02 2.453565E+02 2.560907E+02 2.890906E+02 - 2.954287E+02 3.198721E+02 3.479253E+02 3.715540E+02 3.762544E+02 - 3.827509E+02 3.991636E+02 4.071348E+02 7.470657E+02 7.534497E+02 - 7.563522E+02 7.627042E+02 7.881911E+02 8.475744E+02 8.743978E+02 - 8.819214E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0833 0.0833 0.0833 Speed of sound for this q and mode: in atomic units: 0.8980033310E-03 in SI units m/s: 1964.55403 Partial Debye temperature for this q and mode: in atomic units: 0.3424251248E-03 in SI units K : 108.12917 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0833 0.0833 0.0833 Speed of sound for this q and mode: in atomic units: 0.1019857728E-02 in SI units m/s: 2231.13383 Partial Debye temperature for this q and mode: in atomic units: 0.3888904394E-03 in SI units K : 122.80174 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0833 0.0833 0.0833 Speed of sound for this q and mode: in atomic units: 0.1696970003E-02 in SI units m/s: 3712.44643 Partial Debye temperature for this q and mode: in atomic units: 0.6470857568E-03 in SI units K : 204.33328 Phonon wavevector (reduced coordinates) : 0.07738 0.07738 0.07738 Phonon energies in Hartree : 1.307377E-04 1.483045E-04 2.503845E-04 3.777550E-04 4.547555E-04 4.740700E-04 4.963762E-04 5.058124E-04 5.351774E-04 5.634431E-04 5.833390E-04 6.056198E-04 6.479423E-04 7.835678E-04 9.010845E-04 1.012427E-03 1.053585E-03 1.120891E-03 1.163976E-03 1.312987E-03 1.350297E-03 1.453071E-03 1.576529E-03 1.697925E-03 1.716662E-03 1.743377E-03 1.823230E-03 1.857159E-03 3.404945E-03 3.432598E-03 3.446575E-03 3.472264E-03 3.594091E-03 3.864593E-03 3.983370E-03 4.017389E-03 Phonon frequencies in cm-1 : - 2.869362E+01 3.254908E+01 5.495305E+01 8.290764E+01 9.980730E+01 - 1.040463E+02 1.089420E+02 1.110130E+02 1.174579E+02 1.236615E+02 - 1.280281E+02 1.329182E+02 1.422069E+02 1.719732E+02 1.977652E+02 - 2.222021E+02 2.312352E+02 2.460072E+02 2.554632E+02 2.881673E+02 - 2.963560E+02 3.189123E+02 3.460082E+02 3.726514E+02 3.767638E+02 - 3.826270E+02 4.001527E+02 4.075993E+02 7.472989E+02 7.533682E+02 - 7.564358E+02 7.620739E+02 7.888117E+02 8.481801E+02 8.742487E+02 - 8.817149E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0774 0.0774 0.0774 Speed of sound for this q and mode: in atomic units: 0.9006424532E-03 in SI units m/s: 1970.32762 Partial Debye temperature for this q and mode: in atomic units: 0.3434314705E-03 in SI units K : 108.44695 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0774 0.0774 0.0774 Speed of sound for this q and mode: in atomic units: 0.1021658567E-02 in SI units m/s: 2235.07351 Partial Debye temperature for this q and mode: in atomic units: 0.3895771321E-03 in SI units K : 123.01858 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0774 0.0774 0.0774 Speed of sound for this q and mode: in atomic units: 0.1724879885E-02 in SI units m/s: 3773.50464 Partial Debye temperature for this q and mode: in atomic units: 0.6577283062E-03 in SI units K : 207.69393 Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.07143 Phonon energies in Hartree : 1.209865E-04 1.371096E-04 2.344590E-04 3.752461E-04 4.566321E-04 4.735359E-04 5.013770E-04 5.083754E-04 5.366987E-04 5.625222E-04 5.804135E-04 6.023881E-04 6.452269E-04 7.841953E-04 8.987842E-04 1.013534E-03 1.059946E-03 1.123649E-03 1.161043E-03 1.308997E-03 1.355149E-03 1.448962E-03 1.567509E-03 1.702718E-03 1.718880E-03 1.742698E-03 1.827504E-03 1.859202E-03 3.405910E-03 3.432347E-03 3.446969E-03 3.469512E-03 3.596848E-03 3.867087E-03 3.982752E-03 4.016472E-03 Phonon frequencies in cm-1 : - 2.655347E+01 3.009209E+01 5.145781E+01 8.235699E+01 1.002192E+02 - 1.039291E+02 1.100395E+02 1.115755E+02 1.177918E+02 1.234594E+02 - 1.273860E+02 1.322089E+02 1.416109E+02 1.721110E+02 1.972603E+02 - 2.224451E+02 2.326312E+02 2.466123E+02 2.548195E+02 2.872916E+02 - 2.974208E+02 3.180104E+02 3.440285E+02 3.737034E+02 3.772505E+02 - 3.824781E+02 4.010908E+02 4.080477E+02 7.475109E+02 7.533130E+02 - 7.565222E+02 7.614698E+02 7.894170E+02 8.487275E+02 8.741130E+02 - 8.815136E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 0.0714 Speed of sound for this q and mode: in atomic units: 0.9029224959E-03 in SI units m/s: 1975.31565 Partial Debye temperature for this q and mode: in atomic units: 0.3443008926E-03 in SI units K : 108.72149 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 0.0714 Speed of sound for this q and mode: in atomic units: 0.1023249501E-02 in SI units m/s: 2238.55398 Partial Debye temperature for this q and mode: in atomic units: 0.3901837843E-03 in SI units K : 123.21015 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0714 0.0714 0.0714 Speed of sound for this q and mode: in atomic units: 0.1749768243E-02 in SI units m/s: 3827.95268 Partial Debye temperature for this q and mode: in atomic units: 0.6672186933E-03 in SI units K : 210.69075 Phonon wavevector (reduced coordinates) : 0.06548 0.06548 0.06548 Phonon energies in Hartree : 1.111441E-04 1.258572E-04 2.176413E-04 3.730883E-04 4.584453E-04 4.729701E-04 5.063653E-04 5.110213E-04 5.384686E-04 5.613833E-04 5.776418E-04 5.986923E-04 6.419841E-04 7.854601E-04 8.962702E-04 1.014567E-03 1.066421E-03 1.126163E-03 1.158063E-03 1.305260E-03 1.360584E-03 1.445129E-03 1.558265E-03 1.707241E-03 1.720983E-03 1.741932E-03 1.831513E-03 1.861168E-03 3.406776E-03 3.432201E-03 3.447379E-03 3.466894E-03 3.599498E-03 3.869329E-03 3.982194E-03 4.015589E-03 Phonon frequencies in cm-1 : - 2.439331E+01 2.762245E+01 4.776673E+01 8.188341E+01 1.006171E+02 - 1.038049E+02 1.111343E+02 1.121562E+02 1.181802E+02 1.232094E+02 - 1.267777E+02 1.313978E+02 1.408992E+02 1.723886E+02 1.967086E+02 - 2.226716E+02 2.340523E+02 2.471641E+02 2.541655E+02 2.864714E+02 - 2.986138E+02 3.171691E+02 3.419997E+02 3.746962E+02 3.777122E+02 - 3.823099E+02 4.019707E+02 4.084791E+02 7.477010E+02 7.532809E+02 - 7.566122E+02 7.608952E+02 7.899986E+02 8.492194E+02 8.739905E+02 - 8.813199E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0655 0.0655 0.0655 Speed of sound for this q and mode: in atomic units: 0.9048746704E-03 in SI units m/s: 1979.58640 Partial Debye temperature for this q and mode: in atomic units: 0.3450452925E-03 in SI units K : 108.95656 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0655 0.0655 0.0655 Speed of sound for this q and mode: in atomic units: 0.1024660524E-02 in SI units m/s: 2241.64087 Partial Debye temperature for this q and mode: in atomic units: 0.3907218332E-03 in SI units K : 123.38005 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0655 0.0655 0.0655 Speed of sound for this q and mode: in atomic units: 0.1771916707E-02 in SI units m/s: 3876.40668 Partial Debye temperature for this q and mode: in atomic units: 0.6756643085E-03 in SI units K : 213.35766 Phonon wavevector (reduced coordinates) : 0.05952 0.05952 0.05952 Phonon energies in Hartree : 1.012249E-04 1.145557E-04 2.000507E-04 3.712232E-04 4.601887E-04 4.724214E-04 5.112045E-04 5.138112E-04 5.404495E-04 5.600772E-04 5.750402E-04 5.946247E-04 6.382520E-04 7.872813E-04 8.935919E-04 1.015566E-03 1.072878E-03 1.128403E-03 1.155073E-03 1.301803E-03 1.366560E-03 1.441584E-03 1.548847E-03 1.711443E-03 1.722968E-03 1.741105E-03 1.835227E-03 1.863049E-03 3.407545E-03 3.432143E-03 3.447806E-03 3.464423E-03 3.602009E-03 3.871329E-03 3.981695E-03 4.014749E-03 Phonon frequencies in cm-1 : - 2.221630E+01 2.514207E+01 4.390606E+01 8.147408E+01 1.009997E+02 - 1.036845E+02 1.121964E+02 1.127685E+02 1.186149E+02 1.229227E+02 - 1.262067E+02 1.305050E+02 1.400801E+02 1.727883E+02 1.961208E+02 - 2.228909E+02 2.354696E+02 2.476558E+02 2.535092E+02 2.857127E+02 - 2.999252E+02 3.163911E+02 3.399327E+02 3.756183E+02 3.781478E+02 - 3.821283E+02 4.027858E+02 4.088920E+02 7.478697E+02 7.532683E+02 - 7.567060E+02 7.603529E+02 7.905496E+02 8.496585E+02 8.738810E+02 - 8.811355E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0595 0.0595 0.0595 Speed of sound for this q and mode: in atomic units: 0.9065299094E-03 in SI units m/s: 1983.20755 Partial Debye temperature for this q and mode: in atomic units: 0.3456764654E-03 in SI units K : 109.15586 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0595 0.0595 0.0595 Speed of sound for this q and mode: in atomic units: 0.1025915348E-02 in SI units m/s: 2244.38603 Partial Debye temperature for this q and mode: in atomic units: 0.3912003206E-03 in SI units K : 123.53114 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0595 0.0595 0.0595 Speed of sound for this q and mode: in atomic units: 0.1791574850E-02 in SI units m/s: 3919.41263 Partial Debye temperature for this q and mode: in atomic units: 0.6831603184E-03 in SI units K : 215.72471 Phonon wavevector (reduced coordinates) : 0.05357 0.05357 0.05357 Phonon energies in Hartree : 9.124196E-05 1.032123E-04 1.817917E-04 3.696049E-04 4.618535E-04 4.719203E-04 5.154214E-04 5.171469E-04 5.425958E-04 5.586605E-04 5.726208E-04 5.902962E-04 6.341094E-04 7.895382E-04 8.908113E-04 1.016541E-03 1.079209E-03 1.130344E-03 1.152117E-03 1.298647E-03 1.373029E-03 1.438338E-03 1.539300E-03 1.715278E-03 1.724834E-03 1.740245E-03 1.838620E-03 1.864837E-03 3.408223E-03 3.432156E-03 3.448248E-03 3.462111E-03 3.604352E-03 3.873100E-03 3.981253E-03 4.013961E-03 Phonon frequencies in cm-1 : - 2.002530E+01 2.265249E+01 3.989867E+01 8.111889E+01 1.013651E+02 - 1.035745E+02 1.131219E+02 1.135006E+02 1.190860E+02 1.226118E+02 - 1.256757E+02 1.295550E+02 1.391709E+02 1.732836E+02 1.955105E+02 - 2.231050E+02 2.368591E+02 2.480819E+02 2.528604E+02 2.850201E+02 - 3.013449E+02 3.156788E+02 3.378373E+02 3.764599E+02 3.785573E+02 - 3.819397E+02 4.035304E+02 4.092845E+02 7.480184E+02 7.532711E+02 - 7.568029E+02 7.598455E+02 7.910638E+02 8.500472E+02 8.737840E+02 - 8.809626E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 0.0536 Speed of sound for this q and mode: in atomic units: 0.9079185252E-03 in SI units m/s: 1986.24542 Partial Debye temperature for this q and mode: in atomic units: 0.3462059701E-03 in SI units K : 109.32307 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 0.0536 Speed of sound for this q and mode: in atomic units: 0.1027031751E-02 in SI units m/s: 2246.82838 Partial Debye temperature for this q and mode: in atomic units: 0.3916260257E-03 in SI units K : 123.66557 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0536 0.0536 0.0536 Speed of sound for this q and mode: in atomic units: 0.1808948975E-02 in SI units m/s: 3957.42185 Partial Debye temperature for this q and mode: in atomic units: 0.6897853907E-03 in SI units K : 217.81674 Phonon wavevector (reduced coordinates) : 0.04762 0.04762 0.04762 Phonon energies in Hartree : 8.120681E-05 9.183277E-05 1.629552E-04 3.681991E-04 4.634278E-04 4.714860E-04 5.185648E-04 5.213997E-04 5.448390E-04 5.572095E-04 5.703989E-04 5.858352E-04 6.296531E-04 7.920899E-04 8.879985E-04 1.017486E-03 1.085318E-03 1.131969E-03 1.149244E-03 1.295808E-03 1.379941E-03 1.435404E-03 1.529664E-03 1.718703E-03 1.726586E-03 1.739383E-03 1.841670E-03 1.866520E-03 3.408817E-03 3.432221E-03 3.448696E-03 3.459970E-03 3.606504E-03 3.874653E-03 3.980866E-03 4.013233E-03 Phonon frequencies in cm-1 : - 1.782283E+01 2.015496E+01 3.576453E+01 8.081036E+01 1.017106E+02 - 1.034792E+02 1.138118E+02 1.144340E+02 1.195783E+02 1.222934E+02 - 1.251881E+02 1.285760E+02 1.381929E+02 1.738436E+02 1.948931E+02 - 2.233124E+02 2.381997E+02 2.484384E+02 2.522299E+02 2.843969E+02 - 3.028620E+02 3.150348E+02 3.357224E+02 3.772118E+02 3.789418E+02 - 3.817503E+02 4.041999E+02 4.096537E+02 7.481489E+02 7.532854E+02 - 7.569012E+02 7.593757E+02 7.915361E+02 8.503881E+02 8.736990E+02 - 8.808029E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0476 0.0476 0.0476 Speed of sound for this q and mode: in atomic units: 0.9090697936E-03 in SI units m/s: 1988.76404 Partial Debye temperature for this q and mode: in atomic units: 0.3466449698E-03 in SI units K : 109.46169 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0476 0.0476 0.0476 Speed of sound for this q and mode: in atomic units: 0.1028022131E-02 in SI units m/s: 2248.99503 Partial Debye temperature for this q and mode: in atomic units: 0.3920036759E-03 in SI units K : 123.78482 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0476 0.0476 0.0476 Speed of sound for this q and mode: in atomic units: 0.1824202357E-02 in SI units m/s: 3990.79154 Partial Debye temperature for this q and mode: in atomic units: 0.6956017847E-03 in SI units K : 219.65341 Phonon wavevector (reduced coordinates) : 0.04167 0.04167 0.04167 Phonon energies in Hartree : 7.112956E-05 8.042184E-05 1.436221E-04 3.669820E-04 4.648957E-04 4.711293E-04 5.213777E-04 5.257334E-04 5.470305E-04 5.558646E-04 5.684093E-04 5.813858E-04 6.249832E-04 7.947903E-04 8.852283E-04 1.018384E-03 1.091115E-03 1.133266E-03 1.146505E-03 1.293295E-03 1.387242E-03 1.432793E-03 1.519981E-03 1.721678E-03 1.728236E-03 1.738544E-03 1.844364E-03 1.868080E-03 3.409336E-03 3.432322E-03 3.449140E-03 3.458014E-03 3.608445E-03 3.875998E-03 3.980531E-03 4.012573E-03 Phonon frequencies in cm-1 : - 1.561113E+01 1.765055E+01 3.152140E+01 8.054323E+01 1.020328E+02 - 1.034009E+02 1.144292E+02 1.153851E+02 1.200593E+02 1.219982E+02 - 1.247514E+02 1.275994E+02 1.371680E+02 1.744363E+02 1.942852E+02 - 2.235093E+02 2.394722E+02 2.487231E+02 2.516289E+02 2.838454E+02 - 3.044645E+02 3.144618E+02 3.335972E+02 3.778648E+02 3.793039E+02 - 3.815663E+02 4.047910E+02 4.099962E+02 7.482628E+02 7.533075E+02 - 7.569987E+02 7.589464E+02 7.919621E+02 8.506832E+02 8.736257E+02 - 8.806579E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0417 0.0417 0.0417 Speed of sound for this q and mode: in atomic units: 0.9100114727E-03 in SI units m/s: 1990.82414 Partial Debye temperature for this q and mode: in atomic units: 0.3470040493E-03 in SI units K : 109.57508 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0417 0.0417 0.0417 Speed of sound for this q and mode: in atomic units: 0.1028894212E-02 in SI units m/s: 2250.90287 Partial Debye temperature for this q and mode: in atomic units: 0.3923362163E-03 in SI units K : 123.88983 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0417 0.0417 0.0417 Speed of sound for this q and mode: in atomic units: 0.1837460287E-02 in SI units m/s: 4019.79580 Partial Debye temperature for this q and mode: in atomic units: 0.7006572763E-03 in SI units K : 221.24981 Phonon wavevector (reduced coordinates) : 0.03571 0.03571 0.03571 Phonon energies in Hartree : 6.101897E-05 6.898376E-05 1.238655E-04 3.659378E-04 4.662379E-04 4.708534E-04 5.241179E-04 5.297845E-04 5.487486E-04 5.549803E-04 5.667399E-04 5.771068E-04 6.201983E-04 7.974970E-04 8.825790E-04 1.019213E-03 1.096519E-03 1.134234E-03 1.143952E-03 1.291114E-03 1.394871E-03 1.430522E-03 1.510298E-03 1.724168E-03 1.729795E-03 1.737757E-03 1.846691E-03 1.869500E-03 3.409786E-03 3.432445E-03 3.449566E-03 3.456259E-03 3.610158E-03 3.877144E-03 3.980248E-03 4.011986E-03 Phonon frequencies in cm-1 : - 1.339211E+01 1.514019E+01 2.718533E+01 8.031407E+01 1.023274E+02 - 1.033404E+02 1.150306E+02 1.162743E+02 1.204364E+02 1.218041E+02 - 1.243850E+02 1.266603E+02 1.361178E+02 1.750304E+02 1.937037E+02 - 2.236914E+02 2.406582E+02 2.489356E+02 2.510685E+02 2.833668E+02 - 3.061389E+02 3.139633E+02 3.314721E+02 3.784112E+02 3.796461E+02 - 3.813936E+02 4.053018E+02 4.103078E+02 7.483616E+02 7.533345E+02 - 7.570923E+02 7.585611E+02 7.923381E+02 8.509347E+02 8.735634E+02 - 8.805292E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 0.0357 Speed of sound for this q and mode: in atomic units: 0.9107692612E-03 in SI units m/s: 1992.48195 Partial Debye temperature for this q and mode: in atomic units: 0.3472930080E-03 in SI units K : 109.66633 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 0.0357 Speed of sound for this q and mode: in atomic units: 0.1029651823E-02 in SI units m/s: 2252.56029 Partial Debye temperature for this q and mode: in atomic units: 0.3926251070E-03 in SI units K : 123.98106 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0357 0.0357 0.0357 Speed of sound for this q and mode: in atomic units: 0.1848816480E-02 in SI units m/s: 4044.63964 Partial Debye temperature for this q and mode: in atomic units: 0.7049876012E-03 in SI units K : 222.61721 Phonon wavevector (reduced coordinates) : 0.02976 0.02976 0.02976 Phonon energies in Hartree : 5.088246E-05 5.752241E-05 1.037529E-04 3.650577E-04 4.674319E-04 4.706546E-04 5.268137E-04 5.334162E-04 5.491551E-04 5.551687E-04 5.656051E-04 5.731759E-04 6.154013E-04 8.000750E-04 8.801310E-04 1.019954E-03 1.101445E-03 1.134887E-03 1.141632E-03 1.289270E-03 1.402745E-03 1.428614E-03 1.500673E-03 1.726158E-03 1.731258E-03 1.737047E-03 1.848649E-03 1.870757E-03 3.410171E-03 3.432577E-03 3.449961E-03 3.454720E-03 3.611629E-03 3.878099E-03 3.980012E-03 4.011480E-03 Phonon frequencies in cm-1 : - 1.116741E+01 1.262471E+01 2.277113E+01 8.012089E+01 1.025894E+02 - 1.032967E+02 1.156223E+02 1.170713E+02 1.205256E+02 1.218454E+02 - 1.241360E+02 1.257976E+02 1.350650E+02 1.755962E+02 1.931664E+02 - 2.238540E+02 2.417392E+02 2.490790E+02 2.505592E+02 2.829620E+02 - 3.078668E+02 3.135445E+02 3.293596E+02 3.788479E+02 3.799673E+02 - 3.812377E+02 4.057317E+02 4.105837E+02 7.484460E+02 7.533636E+02 - 7.571789E+02 7.582235E+02 7.926610E+02 8.511443E+02 8.735118E+02 - 8.804181E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0298 0.0298 0.0298 Speed of sound for this q and mode: in atomic units: 0.9113661542E-03 in SI units m/s: 1993.78776 Partial Debye temperature for this q and mode: in atomic units: 0.3475206142E-03 in SI units K : 109.73820 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0298 0.0298 0.0298 Speed of sound for this q and mode: in atomic units: 0.1030295625E-02 in SI units m/s: 2253.96873 Partial Debye temperature for this q and mode: in atomic units: 0.3928706006E-03 in SI units K : 124.05858 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0298 0.0298 0.0298 Speed of sound for this q and mode: in atomic units: 0.1858339232E-02 in SI units m/s: 4065.47249 Partial Debye temperature for this q and mode: in atomic units: 0.7086188010E-03 in SI units K : 223.76385 Phonon wavevector (reduced coordinates) : 0.02381 0.02381 0.02381 Phonon energies in Hartree : 4.072631E-05 4.604151E-05 8.334790E-05 3.643371E-04 4.684535E-04 4.705232E-04 5.294544E-04 5.365400E-04 5.482413E-04 5.559384E-04 5.653752E-04 5.698440E-04 6.107164E-04 8.023988E-04 8.779668E-04 1.020588E-03 1.105800E-03 1.135258E-03 1.139587E-03 1.287762E-03 1.410721E-03 1.427128E-03 1.491188E-03 1.727672E-03 1.732587E-03 1.736435E-03 1.850240E-03 1.871827E-03 3.410490E-03 3.432708E-03 3.450309E-03 3.453419E-03 3.612847E-03 3.878870E-03 3.979823E-03 4.011059E-03 Phonon frequencies in cm-1 : - 8.938391E+00 1.010494E+01 1.829275E+01 7.996274E+01 1.028137E+02 - 1.032679E+02 1.162018E+02 1.177569E+02 1.203251E+02 1.220144E+02 - 1.240855E+02 1.250663E+02 1.340368E+02 1.761062E+02 1.926914E+02 - 2.239931E+02 2.426950E+02 2.491603E+02 2.501105E+02 2.826311E+02 - 3.096174E+02 3.132183E+02 3.272779E+02 3.791802E+02 3.802590E+02 - 3.811034E+02 4.060808E+02 4.108186E+02 7.485161E+02 7.533923E+02 - 7.572552E+02 7.579378E+02 7.929283E+02 8.513136E+02 8.734702E+02 - 8.803257E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0238 0.0238 0.0238 Speed of sound for this q and mode: in atomic units: 0.9118214858E-03 in SI units m/s: 1994.78389 Partial Debye temperature for this q and mode: in atomic units: 0.3476942405E-03 in SI units K : 109.79303 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0238 0.0238 0.0238 Speed of sound for this q and mode: in atomic units: 0.1030823498E-02 in SI units m/s: 2255.12355 Partial Debye temperature for this q and mode: in atomic units: 0.3930718884E-03 in SI units K : 124.12214 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0238 0.0238 0.0238 Speed of sound for this q and mode: in atomic units: 0.1866076536E-02 in SI units m/s: 4082.39932 Partial Debye temperature for this q and mode: in atomic units: 0.7115691766E-03 in SI units K : 224.69551 Phonon wavevector (reduced coordinates) : 0.01786 0.01786 0.01786 Phonon energies in Hartree : 3.055569E-05 3.454473E-05 6.271134E-05 3.637749E-04 4.692789E-04 4.704453E-04 5.320084E-04 5.390945E-04 5.467641E-04 5.561078E-04 5.654944E-04 5.681329E-04 6.063215E-04 8.043527E-04 8.761685E-04 1.021098E-03 1.109473E-03 1.135402E-03 1.137863E-03 1.286591E-03 1.418376E-03 1.426343E-03 1.481988E-03 1.728765E-03 1.733714E-03 1.735940E-03 1.851469E-03 1.872689E-03 3.410743E-03 3.432826E-03 3.450595E-03 3.452375E-03 3.613803E-03 3.879464E-03 3.979678E-03 4.010727E-03 Phonon frequencies in cm-1 : - 6.706199E+00 7.581692E+00 1.376355E+01 7.983937E+01 1.029948E+02 - 1.032508E+02 1.167623E+02 1.183176E+02 1.200009E+02 1.220516E+02 - 1.241117E+02 1.246908E+02 1.330722E+02 1.765350E+02 1.922968E+02 - 2.241051E+02 2.435012E+02 2.491920E+02 2.497320E+02 2.823741E+02 - 3.112975E+02 3.130461E+02 3.252587E+02 3.794201E+02 3.805063E+02 - 3.809948E+02 4.063504E+02 4.110076E+02 7.485717E+02 7.534183E+02 - 7.573181E+02 7.577088E+02 7.931382E+02 8.514439E+02 8.734384E+02 - 8.802528E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 0.0179 Speed of sound for this q and mode: in atomic units: 0.9121486344E-03 in SI units m/s: 1995.49959 Partial Debye temperature for this q and mode: in atomic units: 0.3478189882E-03 in SI units K : 109.83242 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 0.0179 Speed of sound for this q and mode: in atomic units: 0.1031229510E-02 in SI units m/s: 2256.01178 Partial Debye temperature for this q and mode: in atomic units: 0.3932267081E-03 in SI units K : 124.17103 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0179 0.0179 0.0179 Speed of sound for this q and mode: in atomic units: 0.1872059150E-02 in SI units m/s: 4095.48743 Partial Debye temperature for this q and mode: in atomic units: 0.7138504568E-03 in SI units K : 225.41588 Phonon wavevector (reduced coordinates) : 0.01190 0.01190 0.01190 Phonon energies in Hartree : 2.037484E-05 2.303575E-05 4.190218E-05 3.633719E-04 4.698863E-04 4.704052E-04 5.344049E-04 5.410242E-04 5.450931E-04 5.556715E-04 5.640646E-04 5.695156E-04 6.025086E-04 8.058342E-04 8.748144E-04 1.021472E-03 1.112320E-03 1.135402E-03 1.136516E-03 1.285756E-03 1.422985E-03 1.428668E-03 1.473388E-03 1.729500E-03 1.734569E-03 1.735578E-03 1.852340E-03 1.873320E-03 3.410928E-03 3.432921E-03 3.450809E-03 3.451610E-03 3.614491E-03 3.879884E-03 3.979576E-03 4.010487E-03 Phonon frequencies in cm-1 : - 4.471760E+00 5.055762E+00 9.196465E+00 7.975092E+01 1.031281E+02 - 1.032420E+02 1.172883E+02 1.187411E+02 1.196341E+02 1.219558E+02 - 1.237979E+02 1.249942E+02 1.322354E+02 1.768602E+02 1.919996E+02 - 2.241872E+02 2.441259E+02 2.491918E+02 2.494364E+02 2.821907E+02 - 3.123092E+02 3.135563E+02 3.233714E+02 3.795813E+02 3.806940E+02 - 3.809152E+02 4.065416E+02 4.111462E+02 7.486121E+02 7.534390E+02 - 7.573650E+02 7.575409E+02 7.932891E+02 8.515362E+02 8.734160E+02 - 8.802002E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0119 0.0119 0.0119 Speed of sound for this q and mode: in atomic units: 0.9123447264E-03 in SI units m/s: 1995.92858 Partial Debye temperature for this q and mode: in atomic units: 0.3478937617E-03 in SI units K : 109.85603 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0119 0.0119 0.0119 Speed of sound for this q and mode: in atomic units: 0.1031494902E-02 in SI units m/s: 2256.59238 Partial Debye temperature for this q and mode: in atomic units: 0.3933279068E-03 in SI units K : 124.20298 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0119 0.0119 0.0119 Speed of sound for this q and mode: in atomic units: 0.1876296161E-02 in SI units m/s: 4104.75670 Partial Debye temperature for this q and mode: in atomic units: 0.7154661067E-03 in SI units K : 225.92606 Phonon wavevector (reduced coordinates) : 0.00595 0.00595 0.00595 Phonon energies in Hartree : 1.018673E-05 1.151775E-05 2.097782E-05 3.631293E-04 4.702583E-04 4.703881E-04 5.364391E-04 5.422507E-04 5.434923E-04 5.551600E-04 5.628600E-04 5.712979E-04 5.997651E-04 8.067601E-04 8.739712E-04 1.021701E-03 1.114156E-03 1.135349E-03 1.135633E-03 1.285255E-03 1.423338E-03 1.434436E-03 1.466268E-03 1.729922E-03 1.735102E-03 1.735357E-03 1.852860E-03 1.873706E-03 3.411040E-03 3.432982E-03 3.450941E-03 3.451143E-03 3.614905E-03 3.880135E-03 3.979515E-03 4.010343E-03 Phonon frequencies in cm-1 : - 2.235729E+00 2.527854E+00 4.604100E+00 7.969768E+01 1.032098E+02 - 1.032382E+02 1.177348E+02 1.190103E+02 1.192828E+02 1.218435E+02 - 1.235335E+02 1.253854E+02 1.316332E+02 1.770634E+02 1.918145E+02 - 2.242373E+02 2.445289E+02 2.491803E+02 2.492426E+02 2.820808E+02 - 3.123865E+02 3.148223E+02 3.218087E+02 3.796741E+02 3.808108E+02 - 3.808667E+02 4.066558E+02 4.112309E+02 7.486367E+02 7.534525E+02 - 7.573940E+02 7.574383E+02 7.933800E+02 8.515912E+02 8.734026E+02 - 8.801685E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0060 0.0060 0.0060 Speed of sound for this q and mode: in atomic units: 0.9122829933E-03 in SI units m/s: 1995.79353 Partial Debye temperature for this q and mode: in atomic units: 0.3478702217E-03 in SI units K : 109.84860 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0060 0.0060 0.0060 Speed of sound for this q and mode: in atomic units: 0.1031483748E-02 in SI units m/s: 2256.56797 Partial Debye temperature for this q and mode: in atomic units: 0.3933236537E-03 in SI units K : 124.20164 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0060 0.0060 0.0060 Speed of sound for this q and mode: in atomic units: 0.1878690273E-02 in SI units m/s: 4109.99428 Partial Debye temperature for this q and mode: in atomic units: 0.7163790256E-03 in SI units K : 226.21434 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -3.763307E-07 -3.762870E-07 -5.064131E-08 3.630483E-04 4.703836E-04 4.703836E-04 5.366468E-04 5.426763E-04 5.426763E-04 5.549469E-04 5.549469E-04 5.720502E-04 5.720502E-04 5.987339E-04 8.736846E-04 9.821444E-04 1.114796E-03 1.135321E-03 1.135321E-03 1.285088E-03 1.285088E-03 1.423280E-03 1.437334E-03 1.730060E-03 1.735282E-03 1.735282E-03 1.846875E-03 1.873835E-03 3.408729E-03 3.433004E-03 3.433004E-03 3.450985E-03 3.450985E-03 3.615044E-03 3.979495E-03 4.010294E-03 Phonon frequencies in cm-1 : - -8.259505E-02 -8.258545E-02 -1.111448E-02 7.967990E+01 1.032373E+02 - 1.032373E+02 1.177804E+02 1.191037E+02 1.191037E+02 1.217968E+02 - 1.217968E+02 1.255505E+02 1.255505E+02 1.314069E+02 1.917516E+02 - 2.155558E+02 2.446694E+02 2.491742E+02 2.491742E+02 2.820442E+02 - 2.820442E+02 3.123739E+02 3.154584E+02 3.797044E+02 3.808505E+02 - 3.808505E+02 4.053422E+02 4.112593E+02 7.481295E+02 7.534572E+02 - 7.534572E+02 7.574038E+02 7.574038E+02 7.934104E+02 8.733982E+02 - 8.801579E+02 Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) Symmetry characters of vibration mode # 1 degenerate with vibration modes # 2 to 3 3.0 -1.0 1.0 1.0 -3.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 4 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 5 degenerate with vibration mode # 6 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 7 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 8 degenerate with vibration mode # 9 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 10 degenerate with vibration mode # 11 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 12 degenerate with vibration mode # 13 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 14 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 15 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 16 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 17 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Symmetry characters of vibration mode # 18 degenerate with vibration mode # 19 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 20 degenerate with vibration mode # 21 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 22 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 23 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 24 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 25 degenerate with vibration mode # 26 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 27 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 28 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Symmetry characters of vibration mode # 29 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 Symmetry characters of vibration mode # 30 degenerate with vibration mode # 31 2.0 -2.0 0.0 0.0 -2.0 2.0 0.0 0.0 Symmetry characters of vibration mode # 32 degenerate with vibration mode # 33 2.0 -2.0 0.0 0.0 2.0 -2.0 0.0 0.0 Symmetry characters of vibration mode # 34 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 35 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 36 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 Phonon wavevector (reduced coordinates) : 0.00000 0.01563 0.00000 Phonon energies in Hartree : 9.661976E-06 1.095504E-05 1.992854E-05 3.630696E-04 4.702604E-04 4.703672E-04 5.372828E-04 5.423808E-04 5.432358E-04 5.550910E-04 5.627657E-04 5.724634E-04 5.987645E-04 7.819392E-04 8.739351E-04 1.046413E-03 1.114198E-03 1.135161E-03 1.135522E-03 1.285295E-03 1.423526E-03 1.433663E-03 1.457762E-03 1.729911E-03 1.735042E-03 1.735423E-03 1.857730E-03 1.873712E-03 3.413001E-03 3.432859E-03 3.450898E-03 3.451210E-03 3.614944E-03 3.878940E-03 3.979511E-03 4.010331E-03 Phonon frequencies in cm-1 : - 2.120559E+00 2.404352E+00 4.373810E+00 7.968457E+01 1.032102E+02 - 1.032337E+02 1.179199E+02 1.190388E+02 1.192265E+02 1.218284E+02 - 1.235128E+02 1.256412E+02 1.314136E+02 1.716158E+02 1.918066E+02 - 2.296611E+02 2.445381E+02 2.491390E+02 2.492183E+02 2.820896E+02 - 3.124280E+02 3.146526E+02 3.199419E+02 3.796716E+02 3.807977E+02 - 3.808814E+02 4.077247E+02 4.112323E+02 7.490670E+02 7.534255E+02 - 7.573845E+02 7.574530E+02 7.933885E+02 8.513289E+02 8.734016E+02 - 8.801660E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0156 0.0000 Speed of sound for this q and mode: in atomic units: 0.8900952845E-03 in SI units m/s: 1947.25367 Partial Debye temperature for this q and mode: in atomic units: 0.3394096418E-03 in SI units K : 107.17696 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0156 0.0000 Speed of sound for this q and mode: in atomic units: 0.1009216493E-02 in SI units m/s: 2207.85409 Partial Debye temperature for this q and mode: in atomic units: 0.3848327412E-03 in SI units K : 121.52042 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0156 0.0000 Speed of sound for this q and mode: in atomic units: 0.1835887733E-02 in SI units m/s: 4016.35554 Partial Debye temperature for this q and mode: in atomic units: 0.7000576329E-03 in SI units K : 221.06045 Phonon wavevector (reduced coordinates) : 0.00000 0.03125 0.00000 Phonon energies in Hartree : 1.933826E-05 2.189940E-05 3.982782E-05 3.631307E-04 4.698980E-04 4.703216E-04 5.354534E-04 5.415277E-04 5.443375E-04 5.554607E-04 5.635169E-04 5.737322E-04 5.988764E-04 7.810474E-04 8.746698E-04 1.046437E-03 1.112435E-03 1.134684E-03 1.136105E-03 1.285911E-03 1.424031E-03 1.426971E-03 1.465460E-03 1.729452E-03 1.734337E-03 1.735844E-03 1.857218E-03 1.873351E-03 3.412968E-03 3.432443E-03 3.450637E-03 3.451864E-03 3.614645E-03 3.878743E-03 3.979557E-03 4.010442E-03 Phonon frequencies in cm-1 : - 4.244259E+00 4.806362E+00 8.741195E+00 7.969797E+01 1.031307E+02 - 1.032237E+02 1.175184E+02 1.188516E+02 1.194683E+02 1.219095E+02 - 1.236777E+02 1.259197E+02 1.314382E+02 1.714201E+02 1.919678E+02 - 2.296665E+02 2.441512E+02 2.490344E+02 2.493462E+02 2.822249E+02 - 3.125387E+02 3.131840E+02 3.216312E+02 3.795709E+02 3.806429E+02 - 3.809737E+02 4.076122E+02 4.111531E+02 7.490598E+02 7.533341E+02 - 7.573273E+02 7.575967E+02 7.933228E+02 8.512857E+02 8.734119E+02 - 8.801903E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0313 0.0000 Speed of sound for this q and mode: in atomic units: 0.8907545883E-03 in SI units m/s: 1948.69602 Partial Debye temperature for this q and mode: in atomic units: 0.3396610464E-03 in SI units K : 107.25635 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0313 0.0000 Speed of sound for this q and mode: in atomic units: 0.1008724792E-02 in SI units m/s: 2206.77840 Partial Debye temperature for this q and mode: in atomic units: 0.3846452467E-03 in SI units K : 121.46122 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0313 0.0000 Speed of sound for this q and mode: in atomic units: 0.1834539430E-02 in SI units m/s: 4013.40587 Partial Debye temperature for this q and mode: in atomic units: 0.6995435004E-03 in SI units K : 220.89810 Phonon wavevector (reduced coordinates) : 0.00000 0.04688 0.00000 Phonon energies in Hartree : 2.899389E-05 3.283568E-05 5.966561E-05 3.632231E-04 4.693173E-04 4.702585E-04 5.331608E-04 5.401937E-04 5.454869E-04 5.559197E-04 5.645969E-04 5.759078E-04 5.991350E-04 7.796028E-04 8.758411E-04 1.046469E-03 1.109586E-03 1.133902E-03 1.137023E-03 1.286927E-03 1.418875E-03 1.425922E-03 1.474168E-03 1.728646E-03 1.733216E-03 1.736539E-03 1.856336E-03 1.872777E-03 3.412908E-03 3.431800E-03 3.450209E-03 3.452903E-03 3.614149E-03 3.878416E-03 3.979636E-03 4.010625E-03 Phonon frequencies in cm-1 : - 6.363424E+00 7.206600E+00 1.309509E+01 7.971826E+01 1.030032E+02 - 1.032098E+02 1.170153E+02 1.185588E+02 1.197205E+02 1.220103E+02 - 1.239147E+02 1.263971E+02 1.314949E+02 1.711030E+02 1.922249E+02 - 2.296734E+02 2.435260E+02 2.488627E+02 2.495477E+02 2.824479E+02 - 3.114070E+02 3.129537E+02 3.235425E+02 3.793938E+02 3.803969E+02 - 3.811262E+02 4.074187E+02 4.110271E+02 7.490468E+02 7.531931E+02 - 7.572333E+02 7.578246E+02 7.932140E+02 8.512139E+02 8.734291E+02 - 8.802305E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0469 0.0000 Speed of sound for this q and mode: in atomic units: 0.8903398990E-03 in SI units m/s: 1947.78881 Partial Debye temperature for this q and mode: in atomic units: 0.3395029178E-03 in SI units K : 107.20642 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0469 0.0000 Speed of sound for this q and mode: in atomic units: 0.1008313027E-02 in SI units m/s: 2205.87759 Partial Debye temperature for this q and mode: in atomic units: 0.3844882333E-03 in SI units K : 121.41164 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0469 0.0000 Speed of sound for this q and mode: in atomic units: 0.1832202265E-02 in SI units m/s: 4008.29287 Partial Debye temperature for this q and mode: in atomic units: 0.6986522963E-03 in SI units K : 220.61668 Phonon wavevector (reduced coordinates) : 0.00000 0.06250 0.00000 Phonon energies in Hartree : 3.862424E-05 4.375794E-05 7.941126E-05 3.633335E-04 4.685482E-04 4.701959E-04 5.305893E-04 5.384598E-04 5.465547E-04 5.563458E-04 5.658269E-04 5.789744E-04 5.996688E-04 7.776600E-04 8.773773E-04 1.046494E-03 1.105748E-03 1.132837E-03 1.138226E-03 1.288327E-03 1.411516E-03 1.427643E-03 1.483282E-03 1.727413E-03 1.731778E-03 1.737500E-03 1.855050E-03 1.872024E-03 3.412817E-03 3.430986E-03 3.449621E-03 3.454269E-03 3.613459E-03 3.877960E-03 3.979745E-03 4.010878E-03 Phonon frequencies in cm-1 : - 8.477042E+00 9.603758E+00 1.742876E+01 7.974248E+01 1.028344E+02 - 1.031961E+02 1.164509E+02 1.181783E+02 1.199549E+02 1.221038E+02 - 1.241846E+02 1.270702E+02 1.316121E+02 1.706766E+02 1.925621E+02 - 2.296788E+02 2.426836E+02 2.486290E+02 2.498118E+02 2.827551E+02 - 3.097919E+02 3.133315E+02 3.255429E+02 3.791233E+02 3.800813E+02 - 3.813371E+02 4.071363E+02 4.108618E+02 7.490267E+02 7.530143E+02 - 7.571044E+02 7.581245E+02 7.930625E+02 8.511137E+02 8.734531E+02 - 8.802860E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0625 0.0000 Speed of sound for this q and mode: in atomic units: 0.8895504118E-03 in SI units m/s: 1946.06166 Partial Debye temperature for this q and mode: in atomic units: 0.3392018719E-03 in SI units K : 107.11135 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0625 0.0000 Speed of sound for this q and mode: in atomic units: 0.1007784032E-02 in SI units m/s: 2204.72031 Partial Debye temperature for this q and mode: in atomic units: 0.3842865178E-03 in SI units K : 121.34794 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0625 0.0000 Speed of sound for this q and mode: in atomic units: 0.1828911459E-02 in SI units m/s: 4001.09360 Partial Debye temperature for this q and mode: in atomic units: 0.6973974517E-03 in SI units K : 220.22044 Phonon wavevector (reduced coordinates) : 0.00000 0.07813 0.00000 Phonon energies in Hartree : 4.822131E-05 5.466065E-05 9.903355E-05 3.634439E-04 4.676246E-04 4.701574E-04 5.278102E-04 5.363911E-04 5.475000E-04 5.566685E-04 5.670577E-04 5.827626E-04 6.007076E-04 7.752831E-04 8.791911E-04 1.046488E-03 1.101021E-03 1.131527E-03 1.139671E-03 1.290091E-03 1.404383E-03 1.429864E-03 1.492618E-03 1.725638E-03 1.730165E-03 1.738714E-03 1.853322E-03 1.871129E-03 3.412682E-03 3.430050E-03 3.448889E-03 3.455911E-03 3.612580E-03 3.877376E-03 3.979886E-03 4.011198E-03 Phonon frequencies in cm-1 : - 1.058335E+01 1.199663E+01 2.173535E+01 7.976671E+01 1.026317E+02 - 1.031876E+02 1.158409E+02 1.177242E+02 1.201624E+02 1.221746E+02 - 1.244548E+02 1.279016E+02 1.318401E+02 1.701550E+02 1.929601E+02 - 2.296776E+02 2.416462E+02 2.483415E+02 2.501288E+02 2.831423E+02 - 3.082265E+02 3.138189E+02 3.275918E+02 3.787338E+02 3.797274E+02 - 3.816036E+02 4.067571E+02 4.106654E+02 7.489971E+02 7.528089E+02 - 7.569436E+02 7.584848E+02 7.928696E+02 8.509857E+02 8.734840E+02 - 8.803562E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0781 0.0000 Speed of sound for this q and mode: in atomic units: 0.8884634481E-03 in SI units m/s: 1943.68372 Partial Debye temperature for this q and mode: in atomic units: 0.3387873927E-03 in SI units K : 106.98047 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0781 0.0000 Speed of sound for this q and mode: in atomic units: 0.1007106322E-02 in SI units m/s: 2203.23769 Partial Debye temperature for this q and mode: in atomic units: 0.3840280947E-03 in SI units K : 121.26634 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0781 0.0000 Speed of sound for this q and mode: in atomic units: 0.1824664099E-02 in SI units m/s: 3991.80169 Partial Debye temperature for this q and mode: in atomic units: 0.6957778554E-03 in SI units K : 219.70901 Phonon wavevector (reduced coordinates) : 0.00000 0.09375 0.00000 Phonon energies in Hartree : 5.777597E-05 6.553793E-05 1.185007E-04 3.635329E-04 4.665804E-04 4.701703E-04 5.248582E-04 5.340347E-04 5.482958E-04 5.568597E-04 5.681759E-04 5.868960E-04 6.026451E-04 7.725390E-04 8.811879E-04 1.046419E-03 1.095507E-03 1.130027E-03 1.141315E-03 1.292201E-03 1.397632E-03 1.432484E-03 1.502093E-03 1.723233E-03 1.728499E-03 1.740166E-03 1.851124E-03 1.870123E-03 3.412490E-03 3.429035E-03 3.448027E-03 3.457785E-03 3.611518E-03 3.876668E-03 3.980057E-03 4.011581E-03 Phonon frequencies in cm-1 : - 1.268036E+01 1.438391E+01 2.600790E+01 7.978624E+01 1.024026E+02 - 1.031904E+02 1.151931E+02 1.172071E+02 1.203370E+02 1.222166E+02 - 1.247002E+02 1.288088E+02 1.322653E+02 1.695527E+02 1.933984E+02 - 2.296624E+02 2.404359E+02 2.480122E+02 2.504897E+02 2.836054E+02 - 3.067448E+02 3.143939E+02 3.296713E+02 3.782059E+02 3.793617E+02 - 3.819223E+02 4.062747E+02 4.104446E+02 7.489549E+02 7.525862E+02 - 7.567545E+02 7.588961E+02 7.926365E+02 8.508303E+02 8.735216E+02 - 8.804403E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.0938 0.0000 Speed of sound for this q and mode: in atomic units: 0.8870876696E-03 in SI units m/s: 1940.67394 Partial Debye temperature for this q and mode: in atomic units: 0.3382627832E-03 in SI units K : 106.81481 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.0938 0.0000 Speed of sound for this q and mode: in atomic units: 0.1006264241E-02 in SI units m/s: 2201.39548 Partial Debye temperature for this q and mode: in atomic units: 0.3837069937E-03 in SI units K : 121.16494 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.0938 0.0000 Speed of sound for this q and mode: in atomic units: 0.1819450516E-02 in SI units m/s: 3980.39598 Partial Debye temperature for this q and mode: in atomic units: 0.6937898208E-03 in SI units K : 219.08124 Phonon wavevector (reduced coordinates) : 0.00000 0.10938 0.00000 Phonon energies in Hartree : 6.727818E-05 7.638337E-05 1.377802E-04 3.635767E-04 4.654458E-04 4.702638E-04 5.217538E-04 5.314241E-04 5.489166E-04 5.569140E-04 5.690904E-04 5.908256E-04 6.060284E-04 7.694915E-04 8.832717E-04 1.046238E-03 1.089311E-03 1.128407E-03 1.143118E-03 1.294637E-03 1.391342E-03 1.435440E-03 1.511658E-03 1.720206E-03 1.726808E-03 1.741837E-03 1.848444E-03 1.869023E-03 3.412220E-03 3.427975E-03 3.447059E-03 3.459858E-03 3.610280E-03 3.875839E-03 3.980259E-03 4.012023E-03 Phonon frequencies in cm-1 : - 1.476585E+01 1.676421E+01 3.023926E+01 7.979587E+01 1.021535E+02 - 1.032110E+02 1.145117E+02 1.166341E+02 1.204733E+02 1.222285E+02 - 1.249009E+02 1.296712E+02 1.330079E+02 1.688839E+02 1.938557E+02 - 2.296227E+02 2.390761E+02 2.476567E+02 2.508855E+02 2.841400E+02 - 3.053642E+02 3.150427E+02 3.317705E+02 3.775417E+02 3.789905E+02 - 3.822891E+02 4.056866E+02 4.102031E+02 7.488957E+02 7.523536E+02 - 7.565420E+02 7.593511E+02 7.923649E+02 8.506483E+02 8.735659E+02 - 8.805372E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1094 0.0000 Speed of sound for this q and mode: in atomic units: 0.8854147183E-03 in SI units m/s: 1937.01404 Partial Debye temperature for this q and mode: in atomic units: 0.3376248561E-03 in SI units K : 106.61337 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1094 0.0000 Speed of sound for this q and mode: in atomic units: 0.1005243690E-02 in SI units m/s: 2199.16283 Partial Debye temperature for this q and mode: in atomic units: 0.3833178388E-03 in SI units K : 121.04206 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1094 0.0000 Speed of sound for this q and mode: in atomic units: 0.1813256693E-02 in SI units m/s: 3966.84581 Partial Debye temperature for this q and mode: in atomic units: 0.6914280025E-03 in SI units K : 218.33544 Phonon wavevector (reduced coordinates) : 0.00000 0.12500 0.00000 Phonon energies in Hartree : 7.671691E-05 8.718983E-05 1.568385E-04 3.635507E-04 4.642464E-04 4.704675E-04 5.185105E-04 5.285846E-04 5.493360E-04 5.568343E-04 5.697389E-04 5.941705E-04 6.112159E-04 7.661995E-04 8.853498E-04 1.045877E-03 1.082549E-03 1.126754E-03 1.145037E-03 1.297381E-03 1.385573E-03 1.438674E-03 1.521278E-03 1.716632E-03 1.725059E-03 1.743707E-03 1.845290E-03 1.867829E-03 3.411847E-03 3.426899E-03 3.446009E-03 3.462103E-03 3.608876E-03 3.874893E-03 3.980490E-03 4.012518E-03 Phonon frequencies in cm-1 : - 1.683742E+01 1.913596E+01 3.442207E+01 7.979016E+01 1.018903E+02 - 1.032557E+02 1.137999E+02 1.160109E+02 1.205653E+02 1.222110E+02 - 1.250432E+02 1.304053E+02 1.341464E+02 1.681614E+02 1.943118E+02 - 2.295435E+02 2.375920E+02 2.472939E+02 2.513065E+02 2.847422E+02 - 3.040982E+02 3.157525E+02 3.338820E+02 3.767572E+02 3.786067E+02 - 3.826994E+02 4.049944E+02 4.099410E+02 7.488139E+02 7.521175E+02 - 7.563117E+02 7.598437E+02 7.920567E+02 8.504408E+02 8.736167E+02 - 8.806458E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1250 0.0000 Speed of sound for this q and mode: in atomic units: 0.8834290864E-03 in SI units m/s: 1932.67009 Partial Debye temperature for this q and mode: in atomic units: 0.3368676983E-03 in SI units K : 106.37428 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1250 0.0000 Speed of sound for this q and mode: in atomic units: 0.1004029306E-02 in SI units m/s: 2196.50613 Partial Debye temperature for this q and mode: in atomic units: 0.3828547720E-03 in SI units K : 120.89583 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1250 0.0000 Speed of sound for this q and mode: in atomic units: 0.1806064144E-02 in SI units m/s: 3951.11073 Partial Debye temperature for this q and mode: in atomic units: 0.6886853518E-03 in SI units K : 217.46938 Phonon wavevector (reduced coordinates) : 0.00000 0.14063 0.00000 Phonon energies in Hartree : 8.608004E-05 9.794927E-05 1.756407E-04 3.634306E-04 4.630026E-04 4.708092E-04 5.151398E-04 5.255374E-04 5.495263E-04 5.566257E-04 5.701049E-04 5.970506E-04 6.180285E-04 7.627160E-04 8.873355E-04 1.045238E-03 1.075352E-03 1.125169E-03 1.147026E-03 1.300415E-03 1.380376E-03 1.442130E-03 1.530928E-03 1.712586E-03 1.723221E-03 1.745751E-03 1.841687E-03 1.866529E-03 3.411340E-03 3.425833E-03 3.444909E-03 3.464497E-03 3.607315E-03 3.873836E-03 3.980750E-03 4.013060E-03 Phonon frequencies in cm-1 : - 1.889239E+01 2.149738E+01 3.854868E+01 7.976380E+01 1.016173E+02 - 1.033307E+02 1.130601E+02 1.153421E+02 1.206071E+02 1.221652E+02 - 1.251236E+02 1.310375E+02 1.356416E+02 1.673968E+02 1.947476E+02 - 2.294032E+02 2.360125E+02 2.469461E+02 2.517431E+02 2.854080E+02 - 3.029576E+02 3.165109E+02 3.359998E+02 3.758691E+02 3.782034E+02 - 3.831482E+02 4.042035E+02 4.096558E+02 7.487026E+02 7.518834E+02 - 7.560702E+02 7.603691E+02 7.917141E+02 8.502088E+02 8.736737E+02 - 8.807649E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1406 0.0000 Speed of sound for this q and mode: in atomic units: 0.8811107771E-03 in SI units m/s: 1927.59834 Partial Debye temperature for this q and mode: in atomic units: 0.3359836845E-03 in SI units K : 106.09513 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1406 0.0000 Speed of sound for this q and mode: in atomic units: 0.1002603620E-02 in SI units m/s: 2193.38717 Partial Debye temperature for this q and mode: in atomic units: 0.3823111316E-03 in SI units K : 120.72416 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1406 0.0000 Speed of sound for this q and mode: in atomic units: 0.1797849232E-02 in SI units m/s: 3933.13904 Partial Debye temperature for this q and mode: in atomic units: 0.6855528552E-03 in SI units K : 216.48021 Phonon wavevector (reduced coordinates) : 0.00000 0.15625 0.00000 Phonon energies in Hartree : 9.535416E-05 1.086527E-04 1.941504E-04 3.631944E-04 4.617306E-04 4.713136E-04 5.116525E-04 5.223023E-04 5.494565E-04 5.562928E-04 5.702267E-04 5.997764E-04 6.260505E-04 7.590889E-04 8.891495E-04 1.044170E-03 1.067890E-03 1.123765E-03 1.149042E-03 1.303721E-03 1.375792E-03 1.445754E-03 1.540583E-03 1.708125E-03 1.721282E-03 1.747946E-03 1.837671E-03 1.865105E-03 3.410665E-03 3.424798E-03 3.443793E-03 3.467021E-03 3.605608E-03 3.872675E-03 3.981036E-03 4.013644E-03 Phonon frequencies in cm-1 : - 2.092782E+01 2.384650E+01 4.261109E+01 7.971196E+01 1.013381E+02 - 1.034414E+02 1.122947E+02 1.146321E+02 1.205918E+02 1.220921E+02 - 1.251503E+02 1.316357E+02 1.374022E+02 1.666008E+02 1.951457E+02 - 2.291688E+02 2.343747E+02 2.466380E+02 2.521855E+02 2.861338E+02 - 3.019515E+02 3.173063E+02 3.381189E+02 3.748901E+02 3.777778E+02 - 3.836299E+02 4.033221E+02 4.093431E+02 7.485544E+02 7.516563E+02 - 7.558252E+02 7.609231E+02 7.913396E+02 8.499539E+02 8.737365E+02 - 8.808931E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1563 0.0000 Speed of sound for this q and mode: in atomic units: 0.8784361628E-03 in SI units m/s: 1921.74711 Partial Debye temperature for this q and mode: in atomic units: 0.3349638051E-03 in SI units K : 105.77308 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1563 0.0000 Speed of sound for this q and mode: in atomic units: 0.1000946687E-02 in SI units m/s: 2189.76231 Partial Debye temperature for this q and mode: in atomic units: 0.3816793127E-03 in SI units K : 120.52465 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1563 0.0000 Speed of sound for this q and mode: in atomic units: 0.1788582193E-02 in SI units m/s: 3912.86562 Partial Debye temperature for this q and mode: in atomic units: 0.6820191637E-03 in SI units K : 215.36436 Phonon wavevector (reduced coordinates) : 0.00000 0.17188 0.00000 Phonon energies in Hartree : 1.045244E-04 1.192898E-04 2.123289E-04 3.628236E-04 4.604430E-04 4.719999E-04 5.080601E-04 5.189002E-04 5.490950E-04 5.558389E-04 5.701860E-04 6.025299E-04 6.349549E-04 7.553630E-04 8.907214E-04 1.042422E-03 1.060424E-03 1.122660E-03 1.151043E-03 1.307281E-03 1.371855E-03 1.449499E-03 1.550224E-03 1.703297E-03 1.719244E-03 1.750265E-03 1.833289E-03 1.863532E-03 3.409789E-03 3.423811E-03 3.442698E-03 3.469657E-03 3.603769E-03 3.871417E-03 3.981347E-03 4.014264E-03 Phonon frequencies in cm-1 : - 2.294046E+01 2.618108E+01 4.660080E+01 7.963059E+01 1.010556E+02 - 1.035920E+02 1.115063E+02 1.138854E+02 1.205124E+02 1.219925E+02 - 1.251414E+02 1.322400E+02 1.393565E+02 1.657830E+02 1.954908E+02 - 2.287851E+02 2.327362E+02 2.463953E+02 2.526247E+02 2.869151E+02 - 3.010875E+02 3.181282E+02 3.402348E+02 3.738304E+02 3.773304E+02 - 3.841387E+02 4.023604E+02 4.089980E+02 7.483622E+02 7.514398E+02 - 7.555849E+02 7.615016E+02 7.909359E+02 8.496779E+02 8.738048E+02 - 8.810290E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1719 0.0000 Speed of sound for this q and mode: in atomic units: 0.8753782751E-03 in SI units m/s: 1915.05740 Partial Debye temperature for this q and mode: in atomic units: 0.3337977764E-03 in SI units K : 105.40488 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1719 0.0000 Speed of sound for this q and mode: in atomic units: 0.9990358571E-03 in SI units m/s: 2185.58201 Partial Debye temperature for this q and mode: in atomic units: 0.3809506783E-03 in SI units K : 120.29457 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1719 0.0000 Speed of sound for this q and mode: in atomic units: 0.1778225892E-02 in SI units m/s: 3890.20923 Partial Debye temperature for this q and mode: in atomic units: 0.6780701164E-03 in SI units K : 214.11735 Phonon wavevector (reduced coordinates) : 0.00000 0.18750 0.00000 Phonon energies in Hartree : 1.135745E-04 1.298490E-04 2.301346E-04 3.623050E-04 4.591503E-04 4.728802E-04 5.043759E-04 5.153549E-04 5.484141E-04 5.552669E-04 5.700828E-04 6.053577E-04 6.445267E-04 7.515822E-04 8.919913E-04 1.039528E-03 1.053426E-03 1.121966E-03 1.152992E-03 1.311070E-03 1.368590E-03 1.453321E-03 1.559830E-03 1.698137E-03 1.717117E-03 1.752679E-03 1.828593E-03 1.861789E-03 3.408688E-03 3.422880E-03 3.441664E-03 3.472387E-03 3.601811E-03 3.870072E-03 3.981680E-03 4.014912E-03 Phonon frequencies in cm-1 : - 2.492672E+01 2.849856E+01 5.050871E+01 7.951675E+01 1.007719E+02 - 1.037852E+02 1.106977E+02 1.131073E+02 1.203630E+02 1.218670E+02 - 1.251187E+02 1.328607E+02 1.414573E+02 1.649532E+02 1.957695E+02 - 2.281501E+02 2.312004E+02 2.462431E+02 2.530526E+02 2.877466E+02 - 3.003709E+02 3.189672E+02 3.423430E+02 3.726980E+02 3.768637E+02 - 3.846686E+02 4.013298E+02 4.086155E+02 7.481205E+02 7.512352E+02 - 7.553580E+02 7.621009E+02 7.905061E+02 8.493826E+02 8.738778E+02 - 8.811713E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.1875 0.0000 Speed of sound for this q and mode: in atomic units: 0.8719068857E-03 in SI units m/s: 1907.46307 Partial Debye temperature for this q and mode: in atomic units: 0.3324740721E-03 in SI units K : 104.98688 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.1875 0.0000 Speed of sound for this q and mode: in atomic units: 0.9968455613E-03 in SI units m/s: 2180.79032 Partial Debye temperature for this q and mode: in atomic units: 0.3801154784E-03 in SI units K : 120.03083 Found acoustic mode 3 for |q| in red coord < 0.25 ; q = 0.0000 0.1875 0.0000 Speed of sound for this q and mode: in atomic units: 0.1766734224E-02 in SI units m/s: 3865.06901 Partial Debye temperature for this q and mode: in atomic units: 0.6736881328E-03 in SI units K : 212.73363 Phonon wavevector (reduced coordinates) : 0.00000 0.20313 0.00000 Phonon energies in Hartree : 1.224861E-04 1.403172E-04 2.475225E-04 3.616311E-04 4.578614E-04 4.739568E-04 5.006150E-04 5.116963E-04 5.473981E-04 5.545801E-04 5.700104E-04 6.082352E-04 6.546126E-04 7.477929E-04 8.929101E-04 1.034835E-03 1.047565E-03 1.121783E-03 1.154860E-03 1.315055E-03 1.366015E-03 1.457187E-03 1.569381E-03 1.692677E-03 1.714922E-03 1.755161E-03 1.823640E-03 1.859856E-03 3.407349E-03 3.421998E-03 3.440730E-03 3.475195E-03 3.599748E-03 3.868650E-03 3.982032E-03 4.015582E-03 Phonon frequencies in cm-1 : - 2.688259E+01 3.079606E+01 5.432492E+01 7.936886E+01 1.004890E+02 - 1.040215E+02 1.098723E+02 1.123043E+02 1.201400E+02 1.217163E+02 - 1.251028E+02 1.334922E+02 1.436709E+02 1.641216E+02 1.959711E+02 - 2.271200E+02 2.299139E+02 2.462030E+02 2.534625E+02 2.886213E+02 - 2.998056E+02 3.198156E+02 3.444392E+02 3.714997E+02 3.763819E+02 - 3.852133E+02 4.002427E+02 4.081913E+02 7.478267E+02 7.510418E+02 - 7.551530E+02 7.627171E+02 7.900535E+02 8.490705E+02 8.739551E+02 - 8.813183E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.2031 0.0000 Speed of sound for this q and mode: in atomic units: 0.8679885125E-03 in SI units m/s: 1898.89088 Partial Debye temperature for this q and mode: in atomic units: 0.3309799246E-03 in SI units K : 104.51507 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.2031 0.0000 Speed of sound for this q and mode: in atomic units: 0.9943470566E-03 in SI units m/s: 2175.32436 Partial Debye temperature for this q and mode: in atomic units: 0.3791627528E-03 in SI units K : 119.72999 Phonon wavevector (reduced coordinates) : 0.00000 0.21875 0.00000 Phonon energies in Hartree : 1.312391E-04 1.506794E-04 2.644431E-04 3.608018E-04 4.565846E-04 4.752175E-04 4.967957E-04 5.079647E-04 5.460502E-04 5.537825E-04 5.700378E-04 6.111077E-04 6.650851E-04 7.440483E-04 8.934409E-04 1.028270E-03 1.042941E-03 1.122181E-03 1.156624E-03 1.319196E-03 1.364139E-03 1.461068E-03 1.578855E-03 1.686942E-03 1.712682E-03 1.757680E-03 1.818489E-03 1.857716E-03 3.405776E-03 3.421152E-03 3.439930E-03 3.478062E-03 3.597598E-03 3.867162E-03 3.982400E-03 4.016267E-03 Phonon frequencies in cm-1 : - 2.880366E+01 3.307029E+01 5.803855E+01 7.918684E+01 1.002087E+02 - 1.042982E+02 1.090340E+02 1.114854E+02 1.198442E+02 1.215412E+02 - 1.251088E+02 1.341226E+02 1.459693E+02 1.632997E+02 1.960876E+02 - 2.256792E+02 2.288992E+02 2.462902E+02 2.538497E+02 2.895301E+02 - 2.993938E+02 3.206674E+02 3.465185E+02 3.702410E+02 3.758903E+02 - 3.857662E+02 3.991123E+02 4.077215E+02 7.474813E+02 7.508562E+02 - 7.549773E+02 7.633464E+02 7.895814E+02 8.487440E+02 8.740358E+02 - 8.814687E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.2188 0.0000 Speed of sound for this q and mode: in atomic units: 0.8635864113E-03 in SI units m/s: 1889.26044 Partial Debye temperature for this q and mode: in atomic units: 0.3293013227E-03 in SI units K : 103.98501 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.2188 0.0000 Speed of sound for this q and mode: in atomic units: 0.9915080969E-03 in SI units m/s: 2169.11359 Partial Debye temperature for this q and mode: in atomic units: 0.3780802054E-03 in SI units K : 119.38814 Phonon wavevector (reduced coordinates) : 0.00000 0.23438 0.00000 Phonon energies in Hartree : 1.398113E-04 1.609186E-04 2.808407E-04 3.598240E-04 4.553279E-04 4.766269E-04 4.929403E-04 5.042205E-04 5.443942E-04 5.528793E-04 5.702039E-04 6.139105E-04 6.758192E-04 7.404171E-04 8.935596E-04 1.020612E-03 1.038835E-03 1.123192E-03 1.158271E-03 1.323438E-03 1.362965E-03 1.464946E-03 1.588227E-03 1.680954E-03 1.710428E-03 1.760207E-03 1.813205E-03 1.855356E-03 3.403985E-03 3.420323E-03 3.439289E-03 3.480971E-03 3.595375E-03 3.865623E-03 3.982780E-03 4.016960E-03 Phonon frequencies in cm-1 : - 3.068503E+01 3.531755E+01 6.163740E+01 7.897223E+01 9.993291E+01 - 1.046075E+02 1.081879E+02 1.106636E+02 1.194807E+02 1.213430E+02 - 1.251453E+02 1.347378E+02 1.483252E+02 1.625028E+02 1.961137E+02 - 2.239984E+02 2.279980E+02 2.465120E+02 2.542112E+02 2.904611E+02 - 2.991362E+02 3.215185E+02 3.485755E+02 3.689267E+02 3.753957E+02 - 3.863207E+02 3.979526E+02 4.072035E+02 7.470882E+02 7.506741E+02 - 7.548368E+02 7.639848E+02 7.890936E+02 8.484061E+02 8.741191E+02 - 8.816209E+02 Found acoustic mode 1 for |q| in red coord < 0.25 ; q = 0.0000 0.2344 0.0000 Speed of sound for this q and mode: in atomic units: 0.8586605926E-03 in SI units m/s: 1878.48427 Partial Debye temperature for this q and mode: in atomic units: 0.3274230178E-03 in SI units K : 103.39189 Found acoustic mode 2 for |q| in red coord < 0.25 ; q = 0.0000 0.2344 0.0000 Speed of sound for this q and mode: in atomic units: 0.9882924817E-03 in SI units m/s: 2162.07882 Partial Debye temperature for this q and mode: in atomic units: 0.3768540324E-03 in SI units K : 119.00095 Phonon wavevector (reduced coordinates) : 0.00000 0.25000 0.00000 Phonon energies in Hartree : 1.481781E-04 1.710155E-04 2.966516E-04 3.587123E-04 4.540987E-04 4.781051E-04 4.890772E-04 5.005658E-04 5.424713E-04 5.518758E-04 5.705208E-04 6.165767E-04 6.866656E-04 7.370039E-04 8.932549E-04 1.012525E-03 1.034666E-03 1.124810E-03 1.159795E-03 1.327713E-03 1.362491E-03 1.468811E-03 1.597468E-03 1.674730E-03 1.708197E-03 1.762708E-03 1.807856E-03 1.852766E-03 3.402003E-03 3.419492E-03 3.438824E-03 3.483903E-03 3.593098E-03 3.864045E-03 3.983167E-03 4.017656E-03 Phonon frequencies in cm-1 : - 3.252133E+01 3.753356E+01 6.510751E+01 7.872824E+01 9.966316E+01 - 1.049319E+02 1.073400E+02 1.098615E+02 1.190587E+02 1.211227E+02 - 1.252149E+02 1.353229E+02 1.507057E+02 1.617537E+02 1.960468E+02 - 2.222236E+02 2.270829E+02 2.468672E+02 2.545455E+02 2.913993E+02 - 2.990321E+02 3.223667E+02 3.506036E+02 3.675607E+02 3.749058E+02 - 3.868697E+02 3.967785E+02 4.066352E+02 7.466534E+02 7.504917E+02 - 7.547347E+02 7.646284E+02 7.885940E+02 8.480598E+02 8.742041E+02 - 8.817735E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.26563 0.00000 Phonon energies in Hartree : 1.563125E-04 1.809480E-04 3.118010E-04 3.574897E-04 4.529037E-04 4.794736E-04 4.852444E-04 4.971986E-04 5.403328E-04 5.507764E-04 5.709829E-04 6.190419E-04 6.973846E-04 7.340107E-04 8.925281E-04 1.004355E-03 1.030197E-03 1.126993E-03 1.161196E-03 1.331941E-03 1.362707E-03 1.472664E-03 1.606540E-03 1.668285E-03 1.706032E-03 1.765147E-03 1.802515E-03 1.849942E-03 3.399865E-03 3.418649E-03 3.438537E-03 3.486840E-03 3.590786E-03 3.862444E-03 3.983558E-03 4.018346E-03 Phonon frequencies in cm-1 : - 3.430662E+01 3.971350E+01 6.843241E+01 7.845991E+01 9.940087E+01 - 1.052323E+02 1.064988E+02 1.091225E+02 1.185893E+02 1.208814E+02 - 1.253163E+02 1.358640E+02 1.530582E+02 1.610967E+02 1.958873E+02 - 2.204305E+02 2.261021E+02 2.473464E+02 2.548530E+02 2.923272E+02 - 2.990795E+02 3.232124E+02 3.525947E+02 3.661461E+02 3.744306E+02 - 3.874050E+02 3.956062E+02 4.060154E+02 7.461841E+02 7.503066E+02 - 7.546717E+02 7.652729E+02 7.880864E+02 8.477084E+02 8.742900E+02 - 8.819250E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.28125 0.00000 Phonon energies in Hartree : 1.641850E-04 1.906907E-04 3.261950E-04 3.561911E-04 4.517460E-04 4.803167E-04 4.815122E-04 4.945349E-04 5.380332E-04 5.495854E-04 5.715745E-04 6.212458E-04 7.074047E-04 7.319762E-04 8.913926E-04 9.962899E-04 1.025368E-03 1.129673E-03 1.162480E-03 1.336037E-03 1.363590E-03 1.476518E-03 1.615395E-03 1.661630E-03 1.703988E-03 1.767478E-03 1.797267E-03 1.846883E-03 3.397608E-03 3.417791E-03 3.438419E-03 3.489761E-03 3.588455E-03 3.860835E-03 3.983949E-03 4.019025E-03 Phonon frequencies in cm-1 : - 3.603444E+01 4.185177E+01 7.159153E+01 7.817492E+01 9.914678E+01 - 1.054173E+02 1.056797E+02 1.085379E+02 1.180846E+02 1.206201E+02 - 1.254461E+02 1.363477E+02 1.552574E+02 1.606502E+02 1.956381E+02 - 2.186604E+02 2.250422E+02 2.479345E+02 2.551348E+02 2.932262E+02 - 2.992733E+02 3.240583E+02 3.545381E+02 3.646855E+02 3.739821E+02 - 3.879165E+02 3.944545E+02 4.053439E+02 7.456888E+02 7.501184E+02 - 7.546457E+02 7.659141E+02 7.875749E+02 8.473554E+02 8.743757E+02 - 8.820740E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.29688 0.00000 Phonon energies in Hartree : 1.717635E-04 2.002143E-04 3.396870E-04 3.548934E-04 4.506215E-04 4.778480E-04 4.800644E-04 4.932686E-04 5.356256E-04 5.483071E-04 5.722757E-04 6.231346E-04 7.149307E-04 7.326648E-04 8.898722E-04 9.884522E-04 1.020191E-03 1.132761E-03 1.163656E-03 1.339926E-03 1.365093E-03 1.480399E-03 1.623964E-03 1.654778E-03 1.702136E-03 1.769629E-03 1.792223E-03 1.843592E-03 3.395272E-03 3.416924E-03 3.438452E-03 3.492648E-03 3.586127E-03 3.859236E-03 3.984335E-03 4.019686E-03 Phonon frequencies in cm-1 : - 3.769773E+01 4.394196E+01 7.455268E+01 7.789009E+01 9.890000E+01 - 1.048755E+02 1.053620E+02 1.082599E+02 1.175562E+02 1.203395E+02 - 1.256000E+02 1.367622E+02 1.569092E+02 1.608013E+02 1.953044E+02 - 2.169402E+02 2.239060E+02 2.486123E+02 2.553929E+02 2.940799E+02 - 2.996032E+02 3.249100E+02 3.564188E+02 3.631817E+02 3.735757E+02 - 3.883887E+02 3.933475E+02 4.046217E+02 7.451760E+02 7.499281E+02 - 7.546530E+02 7.665475E+02 7.870639E+02 8.470044E+02 8.744604E+02 - 8.822192E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.31250 0.00000 Phonon energies in Hartree : 1.790133E-04 2.094848E-04 3.511279E-04 3.546592E-04 4.495127E-04 4.744742E-04 4.782776E-04 4.937405E-04 5.331591E-04 5.469464E-04 5.730657E-04 6.246637E-04 7.173544E-04 7.386526E-04 8.880000E-04 9.809366E-04 1.014711E-03 1.136160E-03 1.164734E-03 1.343562E-03 1.367128E-03 1.484342E-03 1.632139E-03 1.647755E-03 1.700568E-03 1.771457E-03 1.787565E-03 1.840079E-03 3.392896E-03 3.416059E-03 3.438612E-03 3.495478E-03 3.583821E-03 3.857663E-03 3.984711E-03 4.020324E-03 Phonon frequencies in cm-1 : - 3.928888E+01 4.597661E+01 7.706366E+01 7.783870E+01 9.865663E+01 - 1.041351E+02 1.049698E+02 1.083635E+02 1.170149E+02 1.200408E+02 - 1.257734E+02 1.370978E+02 1.574411E+02 1.621155E+02 1.948935E+02 - 2.152907E+02 2.227034E+02 2.493583E+02 2.556296E+02 2.948779E+02 - 3.000500E+02 3.257754E+02 3.582132E+02 3.616403E+02 3.732316E+02 - 3.887899E+02 3.923251E+02 4.038507E+02 7.446547E+02 7.497382E+02 - 7.546881E+02 7.671687E+02 7.865577E+02 8.466593E+02 8.745430E+02 - 8.823592E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.32813 0.00000 Phonon energies in Hartree : 1.858974E-04 2.184626E-04 3.516029E-04 3.642960E-04 4.483789E-04 4.714277E-04 4.756089E-04 4.954295E-04 5.306788E-04 5.455099E-04 5.739240E-04 6.258011E-04 7.165686E-04 7.480097E-04 8.858161E-04 9.738220E-04 1.008991E-03 1.139766E-03 1.165725E-03 1.346937E-03 1.369562E-03 1.488396E-03 1.639037E-03 1.641327E-03 1.699410E-03 1.772585E-03 1.783704E-03 1.836359E-03 3.390523E-03 3.415208E-03 3.438873E-03 3.498231E-03 3.581556E-03 3.856134E-03 3.985074E-03 4.020934E-03 Phonon frequencies in cm-1 : - 4.079976E+01 4.794699E+01 7.716791E+01 7.995373E+01 9.840779E+01 - 1.034664E+02 1.043841E+02 1.087342E+02 1.164705E+02 1.197256E+02 - 1.259618E+02 1.373475E+02 1.572686E+02 1.641691E+02 1.944142E+02 - 2.137292E+02 2.214479E+02 2.501498E+02 2.558471E+02 2.956185E+02 - 3.005842E+02 3.266651E+02 3.597270E+02 3.602297E+02 3.729773E+02 - 3.890374E+02 3.914778E+02 4.030342E+02 7.441338E+02 7.495515E+02 - 7.547455E+02 7.677729E+02 7.860608E+02 8.463236E+02 8.746226E+02 - 8.824929E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.34375 0.00000 Phonon energies in Hartree : 1.923764E-04 2.271007E-04 3.503302E-04 3.744565E-04 4.471533E-04 4.687560E-04 4.728262E-04 4.977364E-04 5.282265E-04 5.440073E-04 5.748311E-04 6.265310E-04 7.149742E-04 7.582883E-04 8.833655E-04 9.671774E-04 1.003100E-03 1.143474E-03 1.166638E-03 1.350076E-03 1.372221E-03 1.492617E-03 1.632895E-03 1.647090E-03 1.698829E-03 1.772131E-03 1.781553E-03 1.832455E-03 3.388192E-03 3.414386E-03 3.439209E-03 3.500884E-03 3.579355E-03 3.854666E-03 3.985419E-03 4.021508E-03 Phonon frequencies in cm-1 : - 4.222173E+01 4.984285E+01 7.688859E+01 8.218369E+01 9.813882E+01 - 1.028800E+02 1.037734E+02 1.092405E+02 1.159323E+02 1.193958E+02 - 1.261608E+02 1.375077E+02 1.569187E+02 1.664250E+02 1.938763E+02 - 2.122709E+02 2.201550E+02 2.509636E+02 2.560474E+02 2.963075E+02 - 3.011678E+02 3.275915E+02 3.583791E+02 3.614945E+02 3.728499E+02 - 3.889377E+02 3.910058E+02 4.021773E+02 7.436222E+02 7.493711E+02 - 7.548192E+02 7.683551E+02 7.855777E+02 8.460014E+02 8.746985E+02 - 8.826191E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.35938 0.00000 Phonon energies in Hartree : 1.984094E-04 2.353443E-04 3.490499E-04 3.832585E-04 4.457611E-04 4.662543E-04 4.707070E-04 5.003210E-04 5.258433E-04 5.424531E-04 5.757678E-04 6.268574E-04 7.133186E-04 7.686806E-04 8.806956E-04 9.610640E-04 9.971167E-04 1.147181E-03 1.167479E-03 1.353024E-03 1.374919E-03 1.497066E-03 1.625330E-03 1.653212E-03 1.699041E-03 1.769738E-03 1.781493E-03 1.828398E-03 3.385943E-03 3.413605E-03 3.439594E-03 3.503413E-03 3.577240E-03 3.853275E-03 3.985744E-03 4.022044E-03 Phonon frequencies in cm-1 : - 4.354583E+01 5.165211E+01 7.660759E+01 8.411551E+01 9.783325E+01 - 1.023310E+02 1.033082E+02 1.098078E+02 1.154093E+02 1.190547E+02 - 1.263664E+02 1.375793E+02 1.565553E+02 1.687059E+02 1.932903E+02 - 2.109292E+02 2.188418E+02 2.517772E+02 2.562321E+02 2.969545E+02 - 3.017598E+02 3.285680E+02 3.567188E+02 3.628381E+02 3.728964E+02 - 3.884126E+02 3.909926E+02 4.012870E+02 7.431287E+02 7.491998E+02 - 7.549037E+02 7.689104E+02 7.851134E+02 8.456962E+02 8.747697E+02 - 8.827366E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.37500 0.00000 Phonon energies in Hartree : 2.039544E-04 2.431281E-04 3.478514E-04 3.904846E-04 4.441715E-04 4.635677E-04 4.699768E-04 5.029751E-04 5.235763E-04 5.408685E-04 5.767154E-04 6.268062E-04 7.118219E-04 7.788888E-04 8.778536E-04 9.555361E-04 9.911276E-04 1.150786E-03 1.168255E-03 1.355817E-03 1.377481E-03 1.501804E-03 1.617577E-03 1.658229E-03 1.700266E-03 1.766507E-03 1.782439E-03 1.824234E-03 3.383815E-03 3.412878E-03 3.440004E-03 3.505795E-03 3.575233E-03 3.851980E-03 3.986044E-03 4.022536E-03 Phonon frequencies in cm-1 : - 4.476282E+01 5.336045E+01 7.634455E+01 8.570147E+01 9.748438E+01 - 1.017413E+02 1.031480E+02 1.103903E+02 1.149117E+02 1.187069E+02 - 1.265744E+02 1.375681E+02 1.562268E+02 1.709463E+02 1.926666E+02 - 2.097159E+02 2.175274E+02 2.525684E+02 2.564024E+02 2.975675E+02 - 3.023221E+02 3.296079E+02 3.550171E+02 3.639392E+02 3.731653E+02 - 3.877035E+02 3.912002E+02 4.003732E+02 7.426614E+02 7.490401E+02 - 7.549937E+02 7.694332E+02 7.846730E+02 8.454118E+02 8.748354E+02 - 8.828446E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.39063 0.00000 Phonon energies in Hartree : 2.089694E-04 2.503754E-04 3.467726E-04 3.960313E-04 4.424483E-04 4.607495E-04 4.707422E-04 5.055141E-04 5.214944E-04 5.392845E-04 5.776545E-04 6.264263E-04 7.105529E-04 7.887475E-04 8.748831E-04 9.506406E-04 9.852320E-04 1.154193E-03 1.168970E-03 1.358475E-03 1.379767E-03 1.506885E-03 1.609677E-03 1.661960E-03 1.702629E-03 1.763199E-03 1.783637E-03 1.820024E-03 3.381842E-03 3.412214E-03 3.440418E-03 3.508003E-03 3.573360E-03 3.850794E-03 3.986316E-03 4.022980E-03 Phonon frequencies in cm-1 : - 4.586348E+01 5.495105E+01 7.610778E+01 8.691882E+01 9.710619E+01 - 1.011228E+02 1.033160E+02 1.109475E+02 1.144548E+02 1.183593E+02 - 1.267805E+02 1.374847E+02 1.559483E+02 1.731101E+02 1.920146E+02 - 2.086415E+02 2.162334E+02 2.533160E+02 2.565593E+02 2.981509E+02 - 3.028238E+02 3.307230E+02 3.532833E+02 3.647581E+02 3.736840E+02 - 3.869774E+02 3.914630E+02 3.994490E+02 7.422285E+02 7.488944E+02 - 7.550845E+02 7.699177E+02 7.842619E+02 8.451516E+02 8.748951E+02 - 8.829420E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.40625 0.00000 Phonon energies in Hartree : 2.134133E-04 2.569968E-04 3.458378E-04 3.999241E-04 4.407369E-04 4.580275E-04 4.727210E-04 5.076993E-04 5.197286E-04 5.377443E-04 5.785641E-04 6.257879E-04 7.095235E-04 7.981286E-04 8.718219E-04 9.464166E-04 9.795462E-04 1.157310E-03 1.169628E-03 1.360993E-03 1.381680E-03 1.512350E-03 1.601660E-03 1.664442E-03 1.706037E-03 1.760070E-03 1.784825E-03 1.815848E-03 3.380058E-03 3.411622E-03 3.440817E-03 3.510009E-03 3.571648E-03 3.849733E-03 3.986557E-03 4.023372E-03 Phonon frequencies in cm-1 : - 4.683880E+01 5.640428E+01 7.590261E+01 8.777320E+01 9.673057E+01 - 1.005254E+02 1.037503E+02 1.114271E+02 1.140672E+02 1.180212E+02 - 1.269801E+02 1.373446E+02 1.557224E+02 1.751690E+02 1.913428E+02 - 2.077144E+02 2.149855E+02 2.540002E+02 2.567036E+02 2.987034E+02 - 3.032437E+02 3.319224E+02 3.515237E+02 3.653029E+02 3.744318E+02 - 3.862907E+02 3.917239E+02 3.985325E+02 7.418370E+02 7.487645E+02 - 7.551720E+02 7.703579E+02 7.838862E+02 8.449188E+02 8.749481E+02 - 8.830282E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.42188 0.00000 Phonon energies in Hartree : 2.172472E-04 2.628903E-04 3.450616E-04 4.023397E-04 4.391959E-04 4.555487E-04 4.755486E-04 5.091550E-04 5.185435E-04 5.363048E-04 5.794201E-04 6.249793E-04 7.087194E-04 8.069091E-04 8.687018E-04 9.428924E-04 9.742090E-04 1.160055E-03 1.170230E-03 1.363341E-03 1.383169E-03 1.518222E-03 1.593558E-03 1.665916E-03 1.710168E-03 1.757202E-03 1.785911E-03 1.811815E-03 3.378494E-03 3.411110E-03 3.441183E-03 3.511783E-03 3.570125E-03 3.848812E-03 3.986765E-03 4.023710E-03 Phonon frequencies in cm-1 : - 4.768025E+01 5.769774E+01 7.573227E+01 8.830335E+01 9.639236E+01 - 9.998139E+01 1.043709E+02 1.117466E+02 1.138071E+02 1.177053E+02 - 1.271680E+02 1.371671E+02 1.555459E+02 1.770961E+02 1.906580E+02 - 2.069410E+02 2.138142E+02 2.546026E+02 2.568358E+02 2.992188E+02 - 3.035705E+02 3.332111E+02 3.497456E+02 3.656262E+02 3.753384E+02 - 3.856613E+02 3.919621E+02 3.976474E+02 7.414938E+02 7.486521E+02 - 7.552524E+02 7.707472E+02 7.835519E+02 8.447165E+02 8.749938E+02 - 8.831023E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.43750 0.00000 Phonon energies in Hartree : 2.204360E-04 2.679432E-04 3.444492E-04 4.035818E-04 4.379358E-04 4.534045E-04 4.788310E-04 5.094578E-04 5.182581E-04 5.350345E-04 5.801943E-04 6.241022E-04 7.081151E-04 8.149514E-04 8.655547E-04 9.400815E-04 9.693870E-04 1.162353E-03 1.170777E-03 1.365467E-03 1.384231E-03 1.524504E-03 1.585410E-03 1.666696E-03 1.714591E-03 1.754623E-03 1.786853E-03 1.808067E-03 3.377177E-03 3.410683E-03 3.441503E-03 3.513293E-03 3.568821E-03 3.848040E-03 3.986939E-03 4.023990E-03 Phonon frequencies in cm-1 : - 4.838011E+01 5.880674E+01 7.559787E+01 8.857598E+01 9.611579E+01 - 9.951079E+01 1.050912E+02 1.118131E+02 1.137445E+02 1.174265E+02 - 1.273379E+02 1.369746E+02 1.554133E+02 1.788612E+02 1.899673E+02 - 2.063240E+02 2.127558E+02 2.551070E+02 2.569559E+02 2.996853E+02 - 3.038036E+02 3.345900E+02 3.479574E+02 3.657975E+02 3.763092E+02 - 3.850953E+02 3.921689E+02 3.968248E+02 7.412046E+02 7.485584E+02 - 7.553225E+02 7.710788E+02 7.832656E+02 8.445472E+02 8.750319E+02 - 8.831638E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.45313 0.00000 Phonon energies in Hartree : 2.229493E-04 2.720383E-04 3.439964E-04 4.040215E-04 4.369976E-04 4.516615E-04 4.821697E-04 5.086875E-04 5.187272E-04 5.340032E-04 5.808535E-04 6.232647E-04 7.076819E-04 8.220761E-04 8.624387E-04 9.379765E-04 9.652769E-04 1.164151E-03 1.171262E-03 1.367292E-03 1.384908E-03 1.531181E-03 1.577262E-03 1.667058E-03 1.718858E-03 1.752354E-03 1.787631E-03 1.804783E-03 3.376128E-03 3.410346E-03 3.441764E-03 3.514510E-03 3.567766E-03 3.847429E-03 3.987075E-03 4.024210E-03 Phonon frequencies in cm-1 : - 4.893171E+01 5.970551E+01 7.549848E+01 8.867247E+01 9.590988E+01 - 9.912825E+01 1.058240E+02 1.116440E+02 1.138475E+02 1.172002E+02 - 1.274826E+02 1.367908E+02 1.553182E+02 1.804248E+02 1.892834E+02 - 2.058620E+02 2.118538E+02 2.555015E+02 2.570623E+02 3.000859E+02 - 3.039521E+02 3.360555E+02 3.461690E+02 3.658770E+02 3.772457E+02 - 3.845973E+02 3.923397E+02 3.961040E+02 7.409743E+02 7.484844E+02 - 7.553799E+02 7.713459E+02 7.830341E+02 8.444131E+02 8.750618E+02 - 8.832121E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.46875 0.00000 Phonon energies in Hartree : 2.247625E-04 2.750626E-04 3.436910E-04 4.040254E-04 4.363686E-04 4.503731E-04 4.851537E-04 5.074424E-04 5.193912E-04 5.332628E-04 5.813614E-04 6.225720E-04 7.073934E-04 8.279989E-04 8.595077E-04 9.365431E-04 9.620996E-04 1.165420E-03 1.171660E-03 1.368717E-03 1.385277E-03 1.538218E-03 1.569165E-03 1.667198E-03 1.722512E-03 1.750465E-03 1.788228E-03 1.802176E-03 3.375365E-03 3.410103E-03 3.441957E-03 3.515405E-03 3.566988E-03 3.846987E-03 3.987174E-03 4.024369E-03 Phonon frequencies in cm-1 : - 4.932967E+01 6.036927E+01 7.543146E+01 8.867332E+01 9.577184E+01 - 9.884548E+01 1.064789E+02 1.113707E+02 1.139932E+02 1.170377E+02 - 1.275941E+02 1.366388E+02 1.552549E+02 1.817248E+02 1.886401E+02 - 2.055474E+02 2.111565E+02 2.557801E+02 2.571497E+02 3.003987E+02 - 3.040332E+02 3.375999E+02 3.443919E+02 3.659077E+02 3.780477E+02 - 3.841826E+02 3.924707E+02 3.955318E+02 7.408070E+02 7.484311E+02 - 7.554223E+02 7.715421E+02 7.828633E+02 8.443160E+02 8.750835E+02 - 8.832469E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.48438 0.00000 Phonon energies in Hartree : 2.258577E-04 2.769205E-04 3.435171E-04 4.038959E-04 4.360130E-04 4.495814E-04 4.873101E-04 5.063239E-04 5.198755E-04 5.328293E-04 5.816835E-04 6.221147E-04 7.072290E-04 8.321908E-04 8.571699E-04 9.357239E-04 9.600759E-04 1.166166E-03 1.171931E-03 1.369635E-03 1.385440E-03 1.545554E-03 1.561191E-03 1.667238E-03 1.725054E-03 1.749132E-03 1.788616E-03 1.800475E-03 3.374902E-03 3.409956E-03 3.442076E-03 3.515952E-03 3.566510E-03 3.846719E-03 3.987233E-03 4.024465E-03 Phonon frequencies in cm-1 : - 4.957005E+01 6.077703E+01 7.539328E+01 8.864491E+01 9.569378E+01 - 9.867171E+01 1.069522E+02 1.111252E+02 1.140995E+02 1.169425E+02 - 1.276648E+02 1.365384E+02 1.552188E+02 1.826448E+02 1.881270E+02 - 2.053677E+02 2.107123E+02 2.559438E+02 2.572090E+02 3.006000E+02 - 3.040688E+02 3.392098E+02 3.426417E+02 3.659165E+02 3.786055E+02 - 3.838900E+02 3.925559E+02 3.951586E+02 7.407054E+02 7.483988E+02 - 7.554484E+02 7.716622E+02 7.827585E+02 8.442572E+02 8.750965E+02 - 8.832679E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000 Phonon energies in Hartree : 2.262240E-04 2.775475E-04 3.434609E-04 4.038301E-04 4.358985E-04 4.493142E-04 4.881182E-04 5.058642E-04 5.200458E-04 5.326886E-04 5.817940E-04 6.219549E-04 7.071757E-04 8.337773E-04 8.562121E-04 9.354595E-04 9.593789E-04 1.166410E-03 1.172027E-03 1.369952E-03 1.385482E-03 1.552213E-03 1.554317E-03 1.667245E-03 1.725981E-03 1.748635E-03 1.788754E-03 1.799880E-03 3.374747E-03 3.409907E-03 3.442116E-03 3.516136E-03 3.566349E-03 3.846629E-03 3.987253E-03 4.024497E-03 Phonon frequencies in cm-1 : - 4.965044E+01 6.091463E+01 7.538096E+01 8.863047E+01 9.566867E+01 - 9.861306E+01 1.071296E+02 1.110244E+02 1.141369E+02 1.169116E+02 - 1.276890E+02 1.365033E+02 1.552071E+02 1.829930E+02 1.879168E+02 - 2.053096E+02 2.105593E+02 2.559975E+02 2.572302E+02 3.006698E+02 - 3.040781E+02 3.406715E+02 3.411333E+02 3.659180E+02 3.788089E+02 - 3.837809E+02 3.925860E+02 3.950280E+02 7.406714E+02 7.483880E+02 - 7.554571E+02 7.717027E+02 7.827232E+02 8.442375E+02 8.751009E+02 - 8.832750E+02 ================================================================================ Treat the second list of vectors -begin at tcpu 3.153 and twall 3.427 sec Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 1.00000 0.00000 0.00000 Phonon energies in Hartree : -3.762894E-07 -2.778679E-07 -5.064130E-08 3.630483E-04 4.703836E-04 4.703836E-04 5.366468E-04 5.426763E-04 5.426763E-04 5.549469E-04 5.623777E-04 5.720502E-04 5.987339E-04 8.472255E-04 8.736846E-04 9.821444E-04 1.114796E-03 1.135321E-03 1.135321E-03 1.285088E-03 1.423280E-03 1.437334E-03 1.474193E-03 1.730060E-03 1.735282E-03 1.735282E-03 1.846875E-03 1.873835E-03 3.408729E-03 3.433004E-03 3.450985E-03 3.450985E-03 3.615044E-03 3.881688E-03 3.979495E-03 4.010294E-03 Phonon frequencies in cm-1 : - -8.258598E-02 -6.098495E-02 -1.111448E-02 7.967990E+01 1.032373E+02 - 1.032373E+02 1.177804E+02 1.191037E+02 1.191037E+02 1.217968E+02 - 1.234276E+02 1.255505E+02 1.314069E+02 1.859445E+02 1.917516E+02 - 2.155558E+02 2.446694E+02 2.491742E+02 2.491742E+02 2.820442E+02 - 3.123739E+02 3.154584E+02 3.235479E+02 3.797044E+02 3.808505E+02 - 3.808505E+02 4.053422E+02 4.112593E+02 7.481295E+02 7.534572E+02 - 7.574038E+02 7.574038E+02 7.934104E+02 8.519320E+02 8.733982E+02 - 8.801579E+02 - - Proc. 0 individual time (sec): cpu= 3.2 wall= 3.4 ================================================================================ +Total cpu time 3.164 and wall time 3.437 sec anaddb : the run completed succesfully.