mirror of https://github.com/abinit/abinit.git
2310 lines
158 KiB
Plaintext
2310 lines
158 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h10 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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dieflag 1
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ifcflag 1
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thmflag 1
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Miscellaneous information :
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asr 1
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chneut 2
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Frequency information :
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nfreq 1
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frmin 0.00000000E+00
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frmax 1.00000000E+01
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Interatomic Force Constants Inputs :
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dipdip 1
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dipqua 1
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quadqu 1
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ifcana 1
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ifcout 16
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natifc 2
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atifc 1 4
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Description of grid 1 :
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brav 4
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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Thermal information :
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nchan 1250
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nwchan 5
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dostol 2.50000000E-01
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thmtol 3.00000000E-02
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ntemper 10
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temperinc 1.00000000E+02
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tempermin 1.00000000E+02
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Description of grid 2 (Fourier interp. or BZ sampling):
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ng2qpt 20 20 20
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ngrids 1
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q2shft 0.00000000E+00 0.00000000E+00 5.00000000E-01
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First list of wavevector (reduced coord.) :
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nph1l 11
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 4.50000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 4.00000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 3.50000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 3.00000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 2.00000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 1.50000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 1.00000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-02 1.000E+00
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Second list of wavevector (cart. coord.) :
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nph2l 1
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qph2l
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0.00000000E+00 0.00000000E+00 1.00000000E+00 0.000E+00
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 9.1698100 0.0000000 0.0000000 G(1)= 0.1090535 0.0629621 0.0000000
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R(2)= -4.5849050 7.9412884 0.0000000 G(2)= 0.0000000 0.1259242 0.0000000
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R(3)= 0.0000000 0.0000000 9.8828644 G(3)= 0.0000000 0.0000000 0.1011852
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Unit cell volume ucvol= 7.1967123E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.4604171 -0.0000000 0.1666667 Si
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2) 0.0000000 0.4604171 0.8333333 Si
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3) 0.5395829 0.5395829 0.5000000 Si
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4) 0.3979514 0.2757286 0.2711161 O
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5) 0.7242714 0.1222228 0.9377827 O
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6) 0.8777772 0.6020486 0.6044494 O
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7) 0.2757286 0.3979514 0.7288839 O
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8) 0.1222228 0.7242714 0.0622173 O
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9) 0.6020486 0.8777772 0.3955506 O
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DDB file with 13 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 0.085350 0.000000
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1 2 -0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 -0.000000 0.000000
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2 2 0.085350 0.000000
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2 3 0.000000 0.000000
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3 1 -0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 0.085186 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 3.038676E+00 1.562960E-18 0.000000E+00
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1 2 -5.598011E-13 3.574199E+00 2.680040E-01
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1 3 3.536863E-13 -3.383562E-01 3.359905E+00
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2 1 3.440318E+00 2.318881E-01 -2.320983E-01
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2 2 2.318881E-01 3.172557E+00 -1.340020E-01
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2 3 2.930250E-01 1.691781E-01 3.359905E+00
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3 1 3.440318E+00 -2.318881E-01 2.320983E-01
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3 2 -2.318881E-01 3.172557E+00 -1.340020E-01
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3 3 -2.930250E-01 1.691781E-01 3.359905E+00
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4 1 -1.322856E+00 4.272247E-01 2.130453E-01
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4 2 4.680662E-01 -1.983581E+00 -6.981973E-01
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4 3 2.813379E-01 -6.306570E-01 -1.679953E+00
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5 1 -1.430727E+00 -5.303455E-01 4.981339E-01
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5 2 -4.895040E-01 -1.875710E+00 5.336013E-01
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5 3 4.054960E-01 5.589743E-01 -1.679953E+00
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6 1 -2.206072E+00 4.185856E-02 -7.111793E-01
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6 2 8.270007E-02 -1.100365E+00 1.645960E-01
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6 3 -6.868340E-01 7.168272E-02 -1.679953E+00
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7 1 -2.206072E+00 -4.185856E-02 7.111793E-01
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7 2 -8.270007E-02 -1.100365E+00 1.645960E-01
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7 3 6.868340E-01 7.168272E-02 -1.679953E+00
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8 1 -1.322856E+00 -4.272247E-01 -2.130453E-01
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8 2 -4.680662E-01 -1.983581E+00 -6.981973E-01
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8 3 -2.813379E-01 -6.306570E-01 -1.679953E+00
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9 1 -1.430727E+00 5.303455E-01 -4.981339E-01
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9 2 4.895040E-01 -1.875710E+00 5.336013E-01
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9 3 -4.054960E-01 5.589743E-01 -1.679953E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.056 and twall 0.056 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 2.50000000E-01
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2) 5.00000000E-01 0.00000000E+00 2.50000000E-01
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3) 0.00000000E+00 5.00000000E-01 2.50000000E-01
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4) 5.00000000E-01 5.00000000E-01 2.50000000E-01
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5) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
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6) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
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7) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
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8) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
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The interatomic forces have been obtained
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Analysis of interatomic force constants
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Are given : column(1-3), the total force constant
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then column(4-6), the Ewald part
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then column(7-9), the short-range part
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Column 1, 4 and 7 are related to the displacement
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of the generic atom along x,
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column 2, 5 and 8 are related to the displacement
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of the generic atom along y,
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column 3, 6 and 9 are related to the displacement
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of the generic atom along z.
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generic atom number 1
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with cartesian coordinates 4.22193766E+00 -1.80063414E-09 1.64714407E+00
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Third atom defining local coordinates :
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ib = 4 irpt = 18
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1 interaction with atom 1 cell 18
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with coordinates 4.221938E+00 -1.800634E-09 1.647144E+00
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and distance 0.000000E+00
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0.49468 0.00000 -0.00000 -0.16588 0.00000 0.00000 0.66056 0.00000 -0.00000
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0.00000 0.51430 0.03696 0.00000 -0.12244 0.10509 0.00000 0.63674 -0.06813
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-0.00000 0.03675 0.46916 0.00000 -0.10627 -0.10816 -0.00000 0.14302 0.57732
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Traces (and ratios) :
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1.47814 -0.39647 1.87461
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1.00000 -0.26822 1.26822
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Transformation to local coordinates
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First local vector : -0.000000 0.904526 0.426419
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Second local vector : -1.000000 -0.000000 -0.000000
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Third local vector : 0.000000 -0.426419 0.904526
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0.53452 -0.00000 0.00615 -0.12030 0.00000 0.11082 0.65482 -0.00000 -0.10467
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-0.00000 0.49468 0.00000 0.00000 -0.16588 0.00000 -0.00000 0.66056 0.00000
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0.00593 0.00000 0.44894 -0.10055 0.00000 -0.11030 0.10648 0.00000 0.55924
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Ratio with respect to the (1,1) element
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1.00000 -0.00000 0.01150 -0.22506 0.00000 0.20732 1.22506 -0.00000 -0.19582
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-0.00000 0.92547 0.00000 0.00000 -0.31032 0.00000 -0.00000 1.23579 0.00000
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0.01110 0.00000 0.83988 -0.18811 0.00000 -0.20635 0.19921 0.00000 1.04624
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2 interaction with atom 8 cell 18
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with coordinates 2.384949E+00 -2.189640E+00 6.148847E-01
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and distance 3.038850E+00
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-0.12680 -0.11387 -0.05470 0.03404 0.10767 0.03556 -0.16084 -0.22154 -0.09026
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-0.11250 -0.16219 -0.06377 0.12775 0.11398 0.04877 -0.24025 -0.27617 -0.11254
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-0.05349 -0.06311 -0.06117 0.07844 0.09381 -0.03032 -0.13193 -0.15692 -0.03085
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Traces (and ratios) :
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-0.35016 0.11771 -0.46786
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1.00000 -0.33615 1.33615
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Transformation to local coordinates
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First local vector : -0.604501 -0.720549 -0.339687
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Second local vector : 0.398628 -0.642806 0.654137
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Third local vector : -0.689691 0.260018 0.675808
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-0.28947 0.00224 0.00000 0.22897 0.02929 0.01818 -0.51844 -0.02705 -0.01818
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0.00240 -0.03020 -0.00038 0.00064 -0.05102 -0.00505 0.00176 0.02082 0.00467
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-0.00194 -0.00038 -0.03048 -0.04048 -0.00820 -0.06024 0.03854 0.00783 0.02976
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00773 0.00000 -0.79098 -0.10117 -0.06279 1.79098 0.09343 0.06279
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-0.00830 0.10432 0.00132 -0.00222 0.17625 0.01746 -0.00608 -0.07193 -0.01614
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0.00670 0.00130 0.10531 0.13983 0.02834 0.20812 -0.13313 -0.02704 -0.10281
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3 interaction with atom 4 cell 18
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with coordinates 2.384949E+00 2.189640E+00 2.679403E+00
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and distance 3.038850E+00
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-0.12680 0.11387 0.05470 0.03404 -0.10767 -0.03556 -0.16084 0.22154 0.09026
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0.11249 -0.16219 -0.06377 -0.12775 0.11398 0.04877 0.24025 -0.27617 -0.11254
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0.05349 -0.06311 -0.06117 -0.07844 0.09381 -0.03032 0.13193 -0.15692 -0.03085
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Traces (and ratios) :
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-0.35016 0.11771 -0.46786
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1.00000 -0.33615 1.33615
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Transformation to local coordinates
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First local vector : -0.604501 0.720549 0.339687
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Second local vector : 0.398457 0.642742 -0.654305
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Third local vector : -0.689790 -0.260177 -0.675646
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-0.28947 0.00224 0.00000 0.22897 0.02929 0.01817 -0.51844 -0.02705 -0.01817
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0.00240 -0.03020 -0.00038 0.00063 -0.05102 -0.00506 0.00177 0.02082 0.00468
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-0.00194 -0.00037 -0.03049 -0.04048 -0.00820 -0.06024 0.03854 0.00783 0.02976
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00773 0.00000 -0.79098 -0.10118 -0.06277 1.79098 0.09345 0.06277
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-0.00829 0.10432 0.00132 -0.00218 0.17626 0.01747 -0.00611 -0.07194 -0.01615
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0.00671 0.00129 0.10531 0.13983 0.02834 0.20811 -0.13313 -0.02705 -0.10279
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4 interaction with atom 5 cell 26
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with coordinates 6.081051E+00 9.706066E-01 -6.148847E-01
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and distance 3.084665E+00
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-0.10982 -0.04183 0.09406 0.04364 0.02794 -0.11663 -0.15346 -0.06977 0.21069
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-0.03956 -0.05692 0.04569 0.07267 -0.03943 -0.09716 -0.11224 -0.01749 0.14285
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0.09473 0.04787 -0.14794 -0.10297 -0.04008 0.09028 0.19770 0.08795 -0.23822
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Traces (and ratios) :
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-0.31468 0.09449 -0.40917
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1.00000 -0.30026 1.30026
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Transformation to local coordinates
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First local vector : 0.602696 0.314655 -0.733314
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Second local vector : -0.104920 -0.879747 -0.463720
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Third local vector : -0.791043 0.356422 -0.497206
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-0.24554 0.00110 0.00000 0.20830 0.03464 -0.00350 -0.45384 -0.03353 0.00350
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-0.00199 -0.03723 0.00039 -0.03762 -0.06801 0.00660 0.03564 0.03077 -0.00621
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0.00069 -0.00017 -0.03191 0.01121 0.00390 -0.04580 -0.01052 -0.00408 0.01390
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00448 0.00000 -0.84832 -0.14105 0.01425 1.84832 0.13657 -0.01425
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0.00810 0.15164 -0.00157 0.15323 0.27697 -0.02688 -0.14513 -0.12533 0.02531
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-0.00281 0.00071 0.12994 -0.04565 -0.01588 0.18654 0.04284 0.01660 -0.05660
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5 interaction with atom 9 cell 26
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with coordinates 6.081051E+00 -9.706066E-01 3.909173E+00
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and distance 3.084665E+00
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-0.10982 0.04183 -0.09406 0.04364 -0.02794 0.11663 -0.15346 0.06977 -0.21069
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0.03956 -0.05692 0.04569 -0.07267 -0.03943 -0.09716 0.11224 -0.01749 0.14285
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-0.09473 0.04787 -0.14794 0.10297 -0.04008 0.09028 -0.19770 0.08795 -0.23822
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Traces (and ratios) :
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-0.31468 0.09449 -0.40917
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1.00000 -0.30026 1.30026
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Transformation to local coordinates
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First local vector : 0.602696 -0.314655 0.733314
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Second local vector : -0.104547 0.879916 0.463485
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Third local vector : -0.791093 -0.356006 0.497425
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-0.24554 0.00110 0.00000 0.20830 0.03464 -0.00348 -0.45384 -0.03354 0.00348
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-0.00199 -0.03723 0.00038 -0.03763 -0.06801 0.00659 0.03564 0.03078 -0.00621
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0.00069 -0.00018 -0.03191 0.01119 0.00389 -0.04580 -0.01050 -0.00407 0.01389
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00448 0.00000 -0.84832 -0.14106 0.01418 1.84832 0.13658 -0.01418
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0.00811 0.15164 -0.00156 0.15325 0.27699 -0.02684 -0.14515 -0.12535 0.02528
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-0.00280 0.00072 0.12995 -0.04558 -0.01584 0.18653 0.04278 0.01657 -0.05658
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6 interaction with atom 2 cell 26
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with coordinates 7.058841E+00 3.656305E+00 -1.647144E+00
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and distance 5.680574E+00
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-0.01273 -0.02112 0.02302 0.00280 -0.02549 0.02547 -0.01553 0.00437 -0.00245
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-0.03630 -0.02155 0.04372 -0.01993 -0.00652 0.02726 -0.01637 -0.01503 0.01646
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0.01923 0.02425 -0.01730 0.01802 0.02599 0.00054 0.00121 -0.00173 -0.01784
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Traces (and ratios) :
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-0.05157 -0.00319 -0.04839
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1.00000 0.06178 0.93822
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Transformation to local coordinates
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First local vector : 0.499404 0.643651 -0.579922
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Second local vector : -0.326355 0.759825 0.562280
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Third local vector : 0.802551 -0.091545 0.589518
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-0.07398 0.01203 0.00000 -0.04889 -0.00033 0.00303 -0.02509 0.01236 -0.00303
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-0.01289 0.01626 -0.00108 0.00125 0.02273 0.00109 -0.01413 -0.00647 -0.00217
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-0.00070 0.00044 0.00615 -0.00618 0.00203 0.02297 0.00548 -0.00159 -0.01682
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Ratio with respect to the longitudinal ifc
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1.00000 -0.16258 0.00000 0.66088 0.00444 -0.04096 0.33912 -0.16701 0.04096
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0.17418 -0.21977 0.01461 -0.01688 -0.30729 -0.01471 0.19106 0.08752 0.02932
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0.00944 -0.00589 -0.08311 0.08353 -0.02737 -0.31053 -0.07408 0.02148 0.22741
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7 interaction with atom 3 cell 27
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with coordinates 7.058841E+00 -3.656305E+00 4.941432E+00
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and distance 5.680574E+00
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-0.01273 0.02112 -0.02302 0.00280 0.02549 -0.02547 -0.01553 -0.00437 0.00245
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0.03630 -0.02155 0.04372 0.01993 -0.00652 0.02726 0.01637 -0.01503 0.01646
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-0.01923 0.02425 -0.01730 -0.01802 0.02599 0.00054 -0.00121 -0.00173 -0.01784
|
|
Traces (and ratios) :
|
|
-0.05157 -0.00319 -0.04839
|
|
1.00000 0.06178 0.93822
|
|
Transformation to local coordinates
|
|
First local vector : 0.499404 -0.643651 0.579922
|
|
Second local vector : -0.326348 -0.759824 -0.562285
|
|
Third local vector : 0.802554 0.091551 -0.589514
|
|
-0.07398 0.01203 0.00000 -0.04889 -0.00033 0.00303 -0.02509 0.01236 -0.00303
|
|
-0.01289 0.01626 -0.00108 0.00125 0.02273 0.00109 -0.01413 -0.00647 -0.00217
|
|
-0.00070 0.00044 0.00615 -0.00618 0.00203 0.02297 0.00548 -0.00159 -0.01682
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.16257 0.00000 0.66088 0.00444 -0.04096 0.33912 -0.16701 0.04096
|
|
0.17418 -0.21977 0.01461 -0.01688 -0.30729 -0.01471 0.19106 0.08752 0.02932
|
|
0.00944 -0.00589 -0.08311 0.08353 -0.02737 -0.31053 -0.07408 0.02148 0.22741
|
|
|
|
8 interaction with atom 3 cell 30
|
|
with coordinates 2.473936E+00 4.284983E+00 4.941432E+00
|
|
and distance 5.680574E+00
|
|
0.00552 0.01058 0.01139 0.01548 0.01817 0.01350 -0.00996 -0.00759 -0.00211
|
|
0.02576 -0.03980 -0.02878 0.01261 -0.01920 -0.02860 0.01315 -0.02060 -0.00018
|
|
0.02635 -0.04180 -0.01730 0.01087 -0.03569 0.00054 0.01548 -0.00610 -0.01784
|
|
Traces (and ratios) :
|
|
-0.05157 -0.00319 -0.04839
|
|
1.00000 0.06178 0.93822
|
|
Transformation to local coordinates
|
|
First local vector : -0.307716 0.754322 0.579922
|
|
Second local vector : 0.793988 -0.132283 0.593367
|
|
Third local vector : 0.524303 0.643039 -0.558217
|
|
-0.07398 0.01291 0.00000 -0.04889 -0.00091 -0.00624 -0.02509 0.01382 0.00624
|
|
-0.01201 0.01619 0.00011 0.00016 0.02290 -0.00203 -0.01217 -0.00671 0.00214
|
|
-0.00065 0.00163 0.00621 0.00304 -0.00109 0.02280 -0.00369 0.00272 -0.01659
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.17443 0.00000 0.66088 0.01233 0.08432 0.33912 -0.18677 -0.08432
|
|
0.16234 -0.21890 -0.00147 -0.00221 -0.30957 0.02743 0.16455 0.09068 -0.02889
|
|
0.00880 -0.02197 -0.08399 -0.04114 0.01477 -0.30824 0.04994 -0.03674 0.22426
|
|
|
|
9 interaction with atom 2 cell 15
|
|
with coordinates 2.473936E+00 -4.284983E+00 -1.647144E+00
|
|
and distance 5.680574E+00
|
|
0.00552 -0.01058 -0.01139 0.01548 -0.01817 -0.01350 -0.00996 0.00759 0.00211
|
|
-0.02576 -0.03980 -0.02878 -0.01261 -0.01920 -0.02860 -0.01315 -0.02060 -0.00018
|
|
-0.02635 -0.04180 -0.01730 -0.01087 -0.03569 0.00054 -0.01548 -0.00610 -0.01784
|
|
Traces (and ratios) :
|
|
-0.05157 -0.00319 -0.04839
|
|
1.00000 0.06178 0.93822
|
|
Transformation to local coordinates
|
|
First local vector : -0.307716 -0.754322 -0.579922
|
|
Second local vector : 0.793987 0.132284 -0.593368
|
|
Third local vector : 0.524305 -0.643039 0.558216
|
|
-0.07398 0.01291 0.00000 -0.04889 -0.00091 -0.00624 -0.02509 0.01382 0.00624
|
|
-0.01201 0.01619 0.00011 0.00016 0.02290 -0.00203 -0.01217 -0.00671 0.00214
|
|
-0.00065 0.00163 0.00621 0.00304 -0.00109 0.02280 -0.00369 0.00272 -0.01659
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.17443 0.00000 0.66088 0.01233 0.08432 0.33912 -0.18677 -0.08432
|
|
0.16234 -0.21890 -0.00147 -0.00221 -0.30957 0.02743 0.16455 0.09068 -0.02889
|
|
0.00880 -0.02197 -0.08398 -0.04114 0.01477 -0.30824 0.04994 -0.03674 0.22426
|
|
|
|
10 interaction with atom 6 cell 19
|
|
with coordinates 7.038093E-01 -3.160247E+00 5.973692E+00
|
|
and distance 6.409633E+00
|
|
-0.00424 0.00371 -0.00763 -0.00459 0.00489 -0.01110 0.00035 -0.00119 0.00348
|
|
0.00374 -0.00082 -0.00393 0.00483 -0.00146 -0.00514 -0.00108 0.00064 0.00120
|
|
-0.00674 -0.00475 -0.00158 -0.00884 -0.00577 0.00014 0.00209 0.00102 -0.00172
|
|
Traces (and ratios) :
|
|
-0.00663 -0.00591 -0.00073
|
|
1.00000 0.89027 0.10973
|
|
Transformation to local coordinates
|
|
First local vector : -0.548881 -0.493046 0.675007
|
|
Second local vector : 0.336820 -0.869517 -0.361238
|
|
Third local vector : 0.765037 0.029079 0.643330
|
|
0.00803 0.00100 0.00000 0.01197 -0.00002 0.00099 -0.00394 0.00102 -0.00099
|
|
0.00038 -0.00447 -0.00070 -0.00061 -0.00545 -0.00137 0.00099 0.00099 0.00068
|
|
-0.00048 0.00021 -0.01020 -0.00080 0.00004 -0.01243 0.00032 0.00017 0.00223
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.12482 0.00000 1.49024 -0.00256 0.12261 -0.49024 0.12738 -0.12261
|
|
0.04743 -0.55596 -0.08671 -0.07622 -0.67860 -0.17082 0.12364 0.12264 0.08411
|
|
-0.06003 0.02632 -1.26975 -0.09935 0.00559 -1.54675 0.03932 0.02073 0.27700
|
|
|
|
11 interaction with atom 7 cell 18
|
|
with coordinates 7.038093E-01 3.160247E+00 -2.679403E+00
|
|
and distance 6.409633E+00
|
|
-0.00424 -0.00371 0.00763 -0.00459 -0.00489 0.01110 0.00035 0.00119 -0.00348
|
|
-0.00374 -0.00082 -0.00393 -0.00483 -0.00146 -0.00514 0.00108 0.00064 0.00120
|
|
0.00674 -0.00475 -0.00158 0.00884 -0.00577 0.00014 -0.00209 0.00102 -0.00172
|
|
Traces (and ratios) :
|
|
-0.00663 -0.00591 -0.00073
|
|
1.00000 0.89028 0.10972
|
|
Transformation to local coordinates
|
|
First local vector : -0.548881 0.493046 -0.675007
|
|
Second local vector : 0.336937 0.869512 0.361139
|
|
Third local vector : 0.764985 -0.029212 -0.643385
|
|
0.00803 0.00100 0.00000 0.01197 -0.00002 0.00099 -0.00394 0.00102 -0.00099
|
|
0.00038 -0.00447 -0.00070 -0.00061 -0.00545 -0.00137 0.00099 0.00099 0.00068
|
|
-0.00048 0.00021 -0.01020 -0.00080 0.00004 -0.01243 0.00032 0.00017 0.00223
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.12485 0.00000 1.49030 -0.00254 0.12261 -0.49030 0.12739 -0.12261
|
|
0.04740 -0.55596 -0.08682 -0.07624 -0.67866 -0.17096 0.12363 0.12270 0.08414
|
|
-0.06003 0.02620 -1.26978 -0.09934 0.00546 -1.54678 0.03931 0.02074 0.27701
|
|
|
|
12 interaction with atom 8 cell 29
|
|
with coordinates 6.969854E+00 5.751648E+00 6.148847E-01
|
|
and distance 6.457404E+00
|
|
0.00214 0.00688 -0.00345 -0.00070 0.00998 -0.00407 0.00284 -0.00310 0.00062
|
|
0.01316 0.00806 -0.01472 0.00824 0.01457 -0.00903 0.00492 -0.00651 -0.00570
|
|
0.00356 -0.00099 -0.00877 0.00107 0.00171 -0.00921 0.00249 -0.00270 0.00044
|
|
Traces (and ratios) :
|
|
0.00142 0.00466 -0.00323
|
|
1.00000 3.26914 -2.26914
|
|
Transformation to local coordinates
|
|
First local vector : 0.425545 0.890706 -0.159857
|
|
Second local vector : 0.407348 -0.346283 -0.845078
|
|
Third local vector : -0.808071 0.294501 -0.510186
|
|
0.01638 0.01250 0.00000 0.01935 0.00394 0.00367 -0.00297 0.00855 -0.00367
|
|
-0.00387 -0.01241 -0.00000 -0.00536 -0.00862 -0.00216 0.00149 -0.00378 0.00216
|
|
-0.00271 -0.00141 -0.00255 -0.00395 -0.00190 -0.00606 0.00124 0.00049 0.00352
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.76278 0.00000 1.18103 0.24082 0.22412 -0.18103 0.52197 -0.22412
|
|
-0.23620 -0.75742 -0.00026 -0.32726 -0.52646 -0.13205 0.09105 -0.23096 0.13179
|
|
-0.16541 -0.08605 -0.15560 -0.24095 -0.11592 -0.37021 0.07554 0.02986 0.21462
|
|
|
|
13 interaction with atom 4 cell 15
|
|
with coordinates 6.969854E+00 -5.751648E+00 2.679403E+00
|
|
and distance 6.457404E+00
|
|
0.00214 -0.00688 0.00345 -0.00070 -0.00998 0.00407 0.00284 0.00310 -0.00062
|
|
-0.01316 0.00806 -0.01472 -0.00824 0.01457 -0.00903 -0.00492 -0.00651 -0.00570
|
|
-0.00356 -0.00099 -0.00877 -0.00107 0.00171 -0.00921 -0.00249 -0.00270 0.00044
|
|
Traces (and ratios) :
|
|
0.00142 0.00466 -0.00323
|
|
1.00000 3.26913 -2.26913
|
|
Transformation to local coordinates
|
|
First local vector : 0.425545 -0.890706 0.159857
|
|
Second local vector : 0.407353 0.346285 0.845074
|
|
Third local vector : -0.808069 -0.294499 0.510192
|
|
0.01638 0.01250 0.00000 0.01935 0.00394 0.00367 -0.00297 0.00855 -0.00367
|
|
-0.00387 -0.01241 -0.00000 -0.00536 -0.00862 -0.00216 0.00149 -0.00378 0.00216
|
|
-0.00271 -0.00141 -0.00255 -0.00395 -0.00190 -0.00606 0.00124 0.00049 0.00352
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.76281 0.00000 1.18109 0.24083 0.22414 -0.18109 0.52199 -0.22414
|
|
-0.23623 -0.75742 -0.00030 -0.32727 -0.52649 -0.13206 0.09104 -0.23094 0.13175
|
|
-0.16543 -0.08607 -0.15559 -0.24097 -0.11593 -0.37023 0.07554 0.02985 0.21464
|
|
|
|
14 interaction with atom 6 cell 30
|
|
with coordinates 5.288714E+00 4.781042E+00 5.973692E+00
|
|
and distance 6.535701E+00
|
|
-0.01316 0.01047 0.00336 -0.00761 0.00919 0.00321 -0.00555 0.00128 0.00015
|
|
-0.00188 0.00327 0.00590 0.00175 0.00254 0.00685 -0.00363 0.00073 -0.00095
|
|
-0.00829 0.01372 0.00455 -0.00048 0.01325 0.00174 -0.00782 0.00047 0.00281
|
|
Traces (and ratios) :
|
|
-0.00534 -0.00333 -0.00201
|
|
1.00000 0.62401 0.37599
|
|
Transformation to local coordinates
|
|
First local vector : 0.163223 0.731527 0.661987
|
|
Second local vector : -0.953690 0.288819 -0.084012
|
|
Third local vector : -0.252652 -0.617618 0.744792
|
|
0.01339 0.01174 0.00000 0.01325 0.00321 -0.00244 0.00013 0.00854 0.00244
|
|
-0.00663 -0.01491 0.00168 -0.00623 -0.00998 0.00276 -0.00040 -0.00493 -0.00107
|
|
0.00306 0.00331 -0.00383 0.00197 0.00158 -0.00661 0.00109 0.00173 0.00278
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.87713 0.00000 0.98993 0.23950 -0.18240 0.01007 0.63764 0.18240
|
|
-0.49530 -1.11331 0.12573 -0.46541 -0.74539 0.20597 -0.02989 -0.36792 -0.08024
|
|
0.22849 0.24716 -0.28578 0.14738 0.11805 -0.49358 0.08111 0.12911 0.20779
|
|
|
|
15 interaction with atom 7 cell 15
|
|
with coordinates 5.288714E+00 -4.781042E+00 -2.679403E+00
|
|
and distance 6.535701E+00
|
|
-0.01316 -0.01047 -0.00336 -0.00761 -0.00919 -0.00321 -0.00555 -0.00128 -0.00015
|
|
0.00188 0.00327 0.00590 -0.00175 0.00254 0.00685 0.00363 0.00073 -0.00095
|
|
0.00829 0.01372 0.00455 0.00048 0.01325 0.00174 0.00782 0.00047 0.00281
|
|
Traces (and ratios) :
|
|
-0.00534 -0.00333 -0.00201
|
|
1.00000 0.62399 0.37601
|
|
Transformation to local coordinates
|
|
First local vector : 0.163223 -0.731527 -0.661987
|
|
Second local vector : -0.953688 -0.288824 0.084018
|
|
Third local vector : -0.252659 0.617616 -0.744792
|
|
0.01339 0.01174 0.00000 0.01325 0.00321 -0.00244 0.00013 0.00854 0.00244
|
|
-0.00663 -0.01491 0.00168 -0.00623 -0.00998 0.00276 -0.00040 -0.00493 -0.00107
|
|
0.00306 0.00331 -0.00383 0.00197 0.00158 -0.00661 0.00109 0.00173 0.00278
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.87716 0.00000 0.98997 0.23950 -0.18241 0.01003 0.63765 0.18241
|
|
-0.49530 -1.11334 0.12573 -0.46543 -0.74542 0.20598 -0.02987 -0.36792 -0.08025
|
|
0.22849 0.24718 -0.28578 0.14738 0.11806 -0.49359 0.08110 0.12913 0.20781
|
|
|
|
16 interaction with atom 6 cell 18
|
|
with coordinates 7.038093E-01 -3.160247E+00 -3.909173E+00
|
|
and distance 7.296372E+00
|
|
0.00462 0.01014 0.00530 0.00028 0.00825 0.00899 0.00435 0.00189 -0.00369
|
|
0.00298 0.00160 0.00201 0.00161 -0.00223 0.00315 0.00136 0.00383 -0.00114
|
|
0.00884 0.01424 0.00349 0.00481 0.00804 0.00569 0.00403 0.00620 -0.00220
|
|
Traces (and ratios) :
|
|
0.00971 0.00373 0.00598
|
|
1.00000 0.38419 0.61581
|
|
Transformation to local coordinates
|
|
First local vector : -0.482175 -0.433126 -0.761518
|
|
Second local vector : -0.190804 -0.796453 0.573808
|
|
Third local vector : -0.855045 0.421977 0.301388
|
|
0.01669 0.01155 0.00000 0.01376 0.00238 -0.00303 0.00293 0.00917 0.00303
|
|
-0.00256 -0.00465 0.00035 -0.00204 -0.00466 0.00052 -0.00052 0.00001 -0.00017
|
|
0.00362 0.00145 -0.00233 0.00503 0.00141 -0.00537 -0.00141 0.00004 0.00304
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.69173 0.00000 0.82462 0.14244 -0.18157 0.17538 0.54929 0.18157
|
|
-0.15342 -0.27851 0.02101 -0.12219 -0.27931 0.03139 -0.03123 0.00080 -0.01038
|
|
0.21704 0.08674 -0.13952 0.30162 0.08447 -0.32172 -0.08458 0.00227 0.18220
|
|
|
|
generic atom number 4
|
|
with cartesian coordinates 2.38494923E+00 2.18964010E+00 2.67940342E+00
|
|
|
|
Third atom defining local coordinates :
|
|
ib = 3 irpt = 30
|
|
|
|
1 interaction with atom 4 cell 18
|
|
with coordinates 2.384949E+00 2.189640E+00 2.679403E+00
|
|
and distance 0.000000E+00
|
|
0.17130 -0.13836 -0.06513 0.02520 0.08366 0.04535 0.14609 -0.22202 -0.11048
|
|
-0.13816 0.35776 0.22360 0.10351 -0.14457 -0.17356 -0.24167 0.50233 0.39715
|
|
-0.06581 0.22403 0.24944 0.05236 -0.15777 -0.04148 -0.11817 0.38181 0.29092
|
|
Traces (and ratios) :
|
|
0.77850 -0.16085 0.93935
|
|
1.00000 -0.20662 1.20662
|
|
Transformation to local coordinates
|
|
First local vector : -0.307716 0.754322 0.579922
|
|
Second local vector : 0.848964 -0.057533 0.525309
|
|
Third local vector : 0.429617 0.653979 -0.622689
|
|
0.58704 -0.01596 -0.00210 -0.29965 0.00976 0.00045 0.88669 -0.02572 -0.00256
|
|
-0.01545 0.13506 -0.00142 -0.00040 0.05069 -0.00048 -0.01505 0.08438 -0.00094
|
|
-0.00253 -0.00093 0.05640 -0.02377 0.00088 0.08811 0.02124 -0.00182 -0.03171
|
|
Ratio with respect to the (1,1) element
|
|
1.00000 -0.02719 -0.00358 -0.51044 0.01662 0.00077 1.51044 -0.04381 -0.00435
|
|
-0.02632 0.23007 -0.00243 -0.00069 0.08634 -0.00082 -0.02564 0.14373 -0.00161
|
|
-0.00432 -0.00159 0.09607 -0.04049 0.00150 0.15009 0.03618 -0.00309 -0.05402
|
|
|
|
2 interaction with atom 1 cell 18
|
|
with coordinates 4.221938E+00 -1.800634E-09 1.647144E+00
|
|
and distance 3.038850E+00
|
|
-0.12680 0.11249 0.05349 0.03404 -0.12775 -0.07844 -0.16084 0.24025 0.13193
|
|
0.11387 -0.16219 -0.06311 -0.10767 0.11398 0.09381 0.22154 -0.27617 -0.15692
|
|
0.05470 -0.06377 -0.06117 -0.03556 0.04877 -0.03032 0.09026 -0.11254 -0.03085
|
|
Traces (and ratios) :
|
|
-0.35016 0.11771 -0.46786
|
|
1.00000 -0.33615 1.33615
|
|
Transformation to local coordinates
|
|
First local vector : 0.604501 -0.720549 -0.339687
|
|
Second local vector : -0.743514 -0.663412 0.084095
|
|
Third local vector : -0.285947 0.201727 -0.936771
|
|
-0.28947 0.00309 0.00000 0.22897 0.02594 0.03108 -0.51844 -0.02285 -0.03108
|
|
0.00174 -0.02994 -0.00007 0.01136 -0.04818 -0.00154 -0.00961 0.01824 0.00148
|
|
-0.00141 -0.00006 -0.03074 -0.03254 -0.00469 -0.06308 0.03114 0.00463 0.03234
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.01067 0.00000 -0.79098 -0.08960 -0.10737 1.79098 0.07894 0.10737
|
|
-0.00601 0.10343 0.00023 -0.03923 0.16645 0.00533 0.03321 -0.06301 -0.00511
|
|
0.00486 0.00020 0.10620 0.11242 0.01621 0.21792 -0.10756 -0.01601 -0.11172
|
|
|
|
3 interaction with atom 3 cell 30
|
|
with coordinates 2.473936E+00 4.284983E+00 4.941432E+00
|
|
and distance 3.084665E+00
|
|
-0.03490 -0.00142 -0.00590 -0.06223 0.03318 0.01677 0.02733 -0.03460 -0.02268
|
|
-0.00369 -0.13185 -0.10597 -0.01155 0.06644 0.10921 0.00786 -0.19828 -0.21519
|
|
-0.00746 -0.10430 -0.14794 -0.02582 0.14959 0.09028 0.01837 -0.25389 -0.23822
|
|
Traces (and ratios) :
|
|
-0.31469 0.09449 -0.40917
|
|
1.00000 -0.30026 1.30026
|
|
Transformation to local coordinates
|
|
First local vector : 0.028848 0.679277 0.733314
|
|
Second local vector : -0.901247 0.334984 -0.274845
|
|
Third local vector : -0.432345 -0.652968 0.621860
|
|
-0.24555 0.00211 0.00000 0.20830 0.03922 -0.00176 -0.45384 -0.03711 0.00176
|
|
-0.00104 -0.03673 0.00185 -0.03386 -0.06887 0.00411 0.03282 0.03215 -0.00227
|
|
0.00036 0.00129 -0.03242 0.00806 0.00141 -0.04494 -0.00770 -0.00013 0.01253
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.00858 0.00000 -0.84831 -0.15973 0.00717 1.84831 0.15115 -0.00717
|
|
0.00424 0.14957 -0.00753 0.13792 0.28048 -0.01676 -0.13368 -0.13091 0.00923
|
|
-0.00148 -0.00525 0.13201 -0.03283 -0.00576 0.18303 0.03136 0.00051 -0.05101
|
|
|
|
4 interaction with atom 8 cell 18
|
|
with coordinates 2.384949E+00 -2.189640E+00 6.148847E-01
|
|
and distance 4.841522E+00
|
|
0.00494 0.00221 0.00126 0.00748 -0.00887 -0.00537 -0.00254 0.01109 0.00663
|
|
-0.00221 -0.03132 -0.02197 0.00887 -0.03025 -0.01957 -0.01109 -0.00107 -0.00240
|
|
-0.00126 -0.02197 -0.00731 0.00537 -0.01957 -0.00617 -0.00664 -0.00240 -0.00113
|
|
Traces (and ratios) :
|
|
-0.03369 -0.02895 -0.00474
|
|
1.00000 0.85930 0.14070
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.904526 -0.426419
|
|
Second local vector : 0.474069 -0.375457 0.796424
|
|
Third local vector : -0.880488 -0.202152 0.428808
|
|
-0.04390 0.00536 0.00000 -0.04097 -0.00210 0.01059 -0.00293 0.00746 -0.01059
|
|
0.00295 0.00520 0.00034 0.00768 0.00521 -0.00230 -0.00473 -0.00001 0.00264
|
|
0.00447 -0.00006 0.00501 -0.00758 -0.00015 0.00682 0.01206 0.00009 -0.00180
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.12204 0.00000 0.93327 0.04792 -0.24113 0.06673 -0.16996 0.24113
|
|
-0.06721 -0.11845 -0.00770 -0.17492 -0.11859 0.05237 0.10772 0.00014 -0.06006
|
|
-0.10186 0.00126 -0.11422 0.17275 0.00332 -0.15532 -0.27461 -0.00206 0.04109
|
|
|
|
5 interaction with atom 7 cell 19
|
|
with coordinates 7.038093E-01 3.160247E+00 7.203461E+00
|
|
and distance 4.922947E+00
|
|
-0.00366 0.00623 0.01958 -0.00007 0.01151 0.01814 -0.00360 -0.00528 0.00144
|
|
0.00530 0.00300 -0.01043 -0.00078 0.00613 0.00063 0.00609 -0.00313 -0.01106
|
|
0.01883 -0.01173 -0.02548 0.00853 -0.01603 -0.02055 0.01030 0.00429 -0.00494
|
|
Traces (and ratios) :
|
|
-0.02615 -0.01448 -0.01167
|
|
1.00000 0.55385 0.44615
|
|
Transformation to local coordinates
|
|
First local vector : -0.341491 0.197160 0.918973
|
|
Second local vector : 0.741228 -0.544685 0.392299
|
|
Third local vector : 0.577897 0.815136 0.039865
|
|
-0.03868 0.00862 0.00000 -0.02900 0.00543 -0.01077 -0.00967 0.00319 0.01077
|
|
0.00844 0.00620 0.00012 0.00315 0.00533 0.00146 0.00529 0.00087 -0.00135
|
|
0.00174 -0.00014 0.00633 0.01164 -0.00225 0.00919 -0.00990 0.00211 -0.00286
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.22287 0.00000 0.74988 -0.14033 0.27840 0.25012 -0.08254 -0.27840
|
|
-0.21829 -0.16033 -0.00301 -0.08146 -0.13792 -0.03784 -0.13684 -0.02241 0.03483
|
|
-0.04506 0.00364 -0.16360 -0.30094 0.05829 -0.23752 0.25588 -0.05466 0.07393
|
|
|
|
6 interaction with atom 9 cell 26
|
|
with coordinates 6.081051E+00 -9.706066E-01 3.909173E+00
|
|
and distance 5.016041E+00
|
|
-0.01076 0.01973 -0.00374 -0.01032 0.01547 0.00298 -0.00044 0.00425 -0.00672
|
|
0.02035 -0.01674 0.00469 0.01416 -0.01088 -0.00167 0.00619 -0.00587 0.00636
|
|
-0.00574 0.00678 0.00620 -0.01029 0.01342 0.00903 0.00455 -0.00664 -0.00283
|
|
Traces (and ratios) :
|
|
-0.02130 -0.01217 -0.00914
|
|
1.00000 0.57105 0.42895
|
|
Transformation to local coordinates
|
|
First local vector : 0.736857 -0.630028 0.245167
|
|
Second local vector : 0.415011 0.707821 0.571625
|
|
Third local vector : -0.533674 -0.319458 0.783031
|
|
-0.03420 0.00734 0.00000 -0.02627 0.01046 0.00756 -0.00793 -0.00312 -0.00756
|
|
0.00607 0.00595 0.00054 -0.00286 0.00745 0.00212 0.00893 -0.00150 -0.00157
|
|
-0.00264 0.00097 0.00695 -0.00735 0.00456 0.00666 0.00471 -0.00358 0.00030
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.21461 0.00000 0.76802 -0.30592 -0.22097 0.23198 0.09131 0.22097
|
|
-0.17746 -0.17396 -0.01589 0.08347 -0.21778 -0.06193 -0.26094 0.04382 0.04603
|
|
0.07718 -0.02849 -0.20321 0.21475 -0.13326 -0.19457 -0.13757 0.10477 -0.00864
|
|
|
|
7 interaction with atom 9 cell 29
|
|
with coordinates 1.496146E+00 6.970682E+00 3.909173E+00
|
|
and distance 5.016041E+00
|
|
0.00211 0.01229 0.00300 0.00209 0.00830 0.00648 0.00002 0.00398 -0.00348
|
|
0.01291 -0.02962 -0.00836 0.00699 -0.02329 -0.01562 0.00592 -0.00633 0.00726
|
|
0.00219 -0.00558 0.00621 0.00004 0.00341 0.00903 0.00215 -0.00899 -0.00283
|
|
Traces (and ratios) :
|
|
-0.02130 -0.01217 -0.00914
|
|
1.00000 0.57105 0.42895
|
|
Transformation to local coordinates
|
|
First local vector : -0.177192 0.953151 0.245167
|
|
Second local vector : 0.969018 0.125410 0.212783
|
|
Third local vector : 0.172068 0.275275 -0.945842
|
|
-0.03421 0.00661 0.00000 -0.02627 0.00030 0.00788 -0.00794 0.00631 -0.00788
|
|
0.00673 0.00556 -0.00037 0.00659 0.00489 -0.00379 0.00013 0.00067 0.00342
|
|
-0.00293 0.00006 0.00735 -0.01110 -0.00135 0.00922 0.00817 0.00141 -0.00187
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.19323 0.00000 0.76794 -0.00889 -0.23021 0.23206 -0.18434 0.23021
|
|
-0.19660 -0.16244 0.01081 -0.19270 -0.14283 0.11081 -0.00391 -0.01961 -0.10000
|
|
0.08560 -0.00177 -0.21479 0.32443 0.03948 -0.26948 -0.23883 -0.04125 0.05470
|
|
|
|
8 interaction with atom 5 cell 26
|
|
with coordinates 6.081051E+00 9.706066E-01 -6.148847E-01
|
|
and distance 5.098975E+00
|
|
-0.00932 0.00938 0.02027 -0.00773 0.01368 0.01282 -0.00159 -0.00430 0.00746
|
|
0.00280 0.00772 -0.00304 -0.00273 0.01182 0.00358 0.00553 -0.00410 -0.00662
|
|
0.01513 -0.00797 -0.01229 0.01109 -0.01297 -0.00809 0.00403 0.00500 -0.00419
|
|
Traces (and ratios) :
|
|
-0.01388 -0.00400 -0.00988
|
|
1.00000 0.28796 0.71204
|
|
Transformation to local coordinates
|
|
First local vector : 0.724872 -0.239074 -0.646069
|
|
Second local vector : 0.674499 0.436968 0.595072
|
|
Third local vector : 0.140045 -0.867123 0.478001
|
|
-0.02997 0.00672 0.00000 -0.02131 0.00672 -0.00858 -0.00866 -0.00000 0.00858
|
|
-0.00159 0.00782 -0.00135 -0.00494 0.00626 -0.00319 0.00336 0.00156 0.00184
|
|
0.00499 -0.00189 0.00827 0.01159 -0.00499 0.01105 -0.00660 0.00310 -0.00278
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.22410 0.00000 0.71092 -0.22413 0.28621 0.28908 0.00003 -0.28621
|
|
0.05289 -0.26089 0.04492 0.16484 -0.20871 0.10629 -0.11195 -0.05218 -0.06137
|
|
-0.16654 0.06311 -0.27595 -0.38681 0.16640 -0.36884 0.22027 -0.10329 0.09289
|
|
|
|
9 interaction with atom 6 cell 30
|
|
with coordinates 5.288714E+00 4.781042E+00 5.973692E+00
|
|
and distance 5.098975E+00
|
|
-0.00181 -0.01372 -0.01446 0.00220 -0.01941 -0.01678 -0.00401 0.00569 0.00232
|
|
-0.00713 0.00021 -0.00912 -0.00300 0.00190 -0.00312 -0.00413 -0.00168 -0.00600
|
|
-0.01277 -0.01604 -0.01229 -0.00331 -0.01289 -0.00809 -0.00946 -0.00315 -0.00419
|
|
Traces (and ratios) :
|
|
-0.01388 -0.00400 -0.00988
|
|
1.00000 0.28797 0.71203
|
|
Transformation to local coordinates
|
|
First local vector : 0.569480 0.508220 0.646069
|
|
Second local vector : 0.794922 -0.540581 -0.275447
|
|
Third local vector : 0.209265 0.670436 -0.711845
|
|
-0.02997 0.00524 0.00000 -0.02131 0.01254 -0.00120 -0.00866 -0.00731 0.00120
|
|
-0.00203 0.00916 -0.00092 -0.01021 0.01297 -0.00105 0.00818 -0.00381 0.00013
|
|
0.00640 -0.00146 0.00693 0.00381 -0.00285 0.00434 0.00260 0.00139 0.00259
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.17473 0.00000 0.71092 -0.41856 0.04002 0.28908 0.24383 -0.04002
|
|
0.06784 -0.30574 0.03068 0.34063 -0.43284 0.03511 -0.27280 0.12710 -0.00443
|
|
-0.21359 0.04886 -0.23110 -0.12698 0.09521 -0.14471 -0.08660 -0.04635 -0.08639
|
|
|
|
10 interaction with atom 7 cell 18
|
|
with coordinates 7.038093E-01 3.160247E+00 -2.679403E+00
|
|
and distance 5.699572E+00
|
|
0.00279 -0.00110 -0.00347 0.00640 -0.00299 -0.00353 -0.00361 0.00189 0.00006
|
|
0.00039 0.00238 0.00279 -0.00016 0.00459 0.00358 0.00054 -0.00221 -0.00079
|
|
-0.00415 0.00161 -0.00568 -0.00486 0.00126 -0.00584 0.00071 0.00034 0.00016
|
|
Traces (and ratios) :
|
|
-0.00051 0.00515 -0.00566
|
|
1.00000 -10.16803 11.16803
|
|
Transformation to local coordinates
|
|
First local vector : -0.294959 0.170295 -0.940212
|
|
Second local vector : 0.867653 0.459886 -0.188900
|
|
Third local vector : 0.400222 -0.871495 -0.283404
|
|
-0.00749 0.00108 0.00000 -0.00742 0.00117 -0.00137 -0.00007 -0.00010 0.00137
|
|
-0.00041 0.00299 0.00168 -0.00172 0.00528 0.00328 0.00131 -0.00230 -0.00160
|
|
0.00099 0.00075 0.00400 0.00056 0.00153 0.00729 0.00044 -0.00078 -0.00329
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.14387 0.00000 0.99021 -0.15682 0.18333 0.00979 0.01295 -0.18333
|
|
0.05519 -0.39864 -0.22390 0.22956 -0.70528 -0.43775 -0.17437 0.30664 0.21385
|
|
-0.13268 -0.10022 -0.53372 -0.07420 -0.20373 -0.97270 -0.05848 0.10351 0.43898
|
|
|
|
11 interaction with atom 8 cell 21
|
|
with coordinates -2.199956E+00 5.751648E+00 6.148847E-01
|
|
and distance 6.162101E+00
|
|
-0.00167 0.00401 -0.00010 -0.00212 0.00565 0.00047 0.00045 -0.00164 -0.00057
|
|
0.00272 0.00221 0.00318 0.00262 0.00339 0.00372 0.00010 -0.00118 -0.00055
|
|
-0.00231 0.00490 0.00304 -0.00274 0.00629 0.00517 0.00043 -0.00138 -0.00213
|
|
Traces (and ratios) :
|
|
0.00358 0.00643 -0.00285
|
|
1.00000 1.79556 -0.79556
|
|
Transformation to local coordinates
|
|
First local vector : -0.744049 0.578051 -0.335035
|
|
Second local vector : -0.066569 -0.563100 -0.823703
|
|
Third local vector : -0.664800 -0.590573 0.457454
|
|
-0.00491 0.00091 0.00000 -0.00552 0.00213 -0.00006 0.00062 -0.00122 0.00006
|
|
-0.00213 0.00663 0.00099 -0.00286 0.00940 0.00087 0.00073 -0.00278 0.00012
|
|
0.00029 0.00142 0.00186 -0.00059 0.00184 0.00256 0.00088 -0.00042 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.18519 0.00000 1.12623 -0.43343 0.01293 -0.12623 0.24824 -0.01293
|
|
0.43418 -1.35065 -0.20270 0.58297 -1.91681 -0.17728 -0.14879 0.56616 -0.02542
|
|
-0.06002 -0.28940 -0.37992 0.11953 -0.37412 -0.52119 -0.17955 0.08473 0.14127
|
|
|
|
12 interaction with atom 8 cell 29
|
|
with coordinates 6.969854E+00 5.751648E+00 6.148847E-01
|
|
and distance 6.162101E+00
|
|
-0.00167 -0.00272 0.00231 -0.00212 -0.00262 0.00274 0.00045 -0.00010 -0.00043
|
|
-0.00401 0.00221 0.00490 -0.00565 0.00339 0.00629 0.00165 -0.00118 -0.00139
|
|
0.00011 0.00318 0.00304 -0.00047 0.00372 0.00517 0.00058 -0.00055 -0.00213
|
|
Traces (and ratios) :
|
|
0.00358 0.00643 -0.00285
|
|
1.00000 1.79556 -0.79556
|
|
Transformation to local coordinates
|
|
First local vector : 0.744049 0.578051 -0.335035
|
|
Second local vector : 0.024968 0.477049 0.878522
|
|
Third local vector : 0.667658 -0.662028 0.340515
|
|
-0.00490 0.00215 0.00000 -0.00552 0.00275 -0.00097 0.00062 -0.00060 0.00097
|
|
-0.00090 0.00621 -0.00202 -0.00211 0.00891 -0.00271 0.00122 -0.00270 0.00070
|
|
0.00012 -0.00159 0.00228 0.00023 -0.00175 0.00305 -0.00010 0.00016 -0.00077
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.43916 0.00000 1.12684 -0.56146 0.19824 -0.12684 0.12229 -0.19824
|
|
0.18284 -1.26657 0.41140 0.43136 -1.81700 0.55317 -0.24852 0.55044 -0.14177
|
|
-0.02525 0.32454 -0.46439 -0.04649 0.35622 -0.62232 0.02124 -0.03168 0.15793
|
|
|
|
13 interaction with atom 2 cell 18
|
|
with coordinates -2.110969E+00 3.656305E+00 -1.647144E+00
|
|
and distance 6.409633E+00
|
|
0.00155 -0.00036 0.00748 0.00197 -0.00111 0.00941 -0.00041 0.00075 -0.00193
|
|
-0.00040 -0.00661 -0.00347 -0.00104 -0.00802 -0.00477 0.00064 0.00141 0.00130
|
|
0.00722 -0.00464 -0.00158 0.01000 -0.00705 0.00014 -0.00278 0.00241 -0.00172
|
|
Traces (and ratios) :
|
|
-0.00663 -0.00591 -0.00073
|
|
1.00000 0.89028 0.10972
|
|
Transformation to local coordinates
|
|
First local vector : -0.701431 0.228822 -0.675007
|
|
Second local vector : -0.682291 0.058274 0.728755
|
|
Third local vector : 0.206090 0.971723 0.115248
|
|
0.00803 0.00061 0.00000 0.01197 0.00025 0.00098 -0.00394 0.00037 -0.00098
|
|
0.00062 -0.00776 -0.00330 -0.00079 -0.00910 -0.00426 0.00141 0.00134 0.00096
|
|
-0.00079 -0.00239 -0.00691 -0.00059 -0.00284 -0.00878 -0.00019 0.00045 0.00187
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.07649 0.00000 1.49029 0.03073 0.12139 -0.49029 0.04576 -0.12139
|
|
0.07736 -0.96617 -0.41070 -0.09781 -1.13292 -0.52962 0.17517 0.16675 0.11892
|
|
-0.09799 -0.29770 -0.85956 -0.07398 -0.35321 -1.09250 -0.02400 0.05551 0.23294
|
|
|
|
14 interaction with atom 9 cell 18
|
|
with coordinates -3.088759E+00 -9.706066E-01 3.909173E+00
|
|
and distance 6.439019E+00
|
|
-0.00104 -0.00234 0.00018 -0.00066 -0.00363 0.00107 -0.00038 0.00128 -0.00088
|
|
-0.00275 0.00191 0.00055 -0.00443 0.00399 0.00127 0.00167 -0.00209 -0.00072
|
|
0.00057 -0.00012 0.00183 0.00163 0.00029 0.00311 -0.00106 -0.00041 -0.00128
|
|
Traces (and ratios) :
|
|
0.00271 0.00645 -0.00374
|
|
1.00000 2.38333 -1.38333
|
|
Transformation to local coordinates
|
|
First local vector : -0.850084 -0.490796 0.190987
|
|
Second local vector : 0.415753 -0.402796 0.815417
|
|
Third local vector : -0.323275 0.772577 0.546460
|
|
-0.00251 0.00049 0.00000 -0.00334 0.00003 -0.00058 0.00083 0.00047 0.00058
|
|
0.00019 0.00232 -0.00106 -0.00053 0.00435 -0.00180 0.00072 -0.00204 0.00074
|
|
0.00046 -0.00037 0.00290 0.00025 -0.00084 0.00544 0.00021 0.00047 -0.00254
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.19681 0.00000 1.33048 -0.01039 0.23224 -0.33048 -0.18642 -0.23224
|
|
-0.07516 -0.92289 0.42032 0.21085 -1.73304 0.71476 -0.28601 0.81015 -0.29444
|
|
-0.18159 0.14763 -1.15399 -0.09790 0.33379 -2.16400 -0.08370 -0.18615 1.01001
|
|
|
|
15 interaction with atom 1 cell 21
|
|
with coordinates -3.629673E-01 7.941288E+00 1.647144E+00
|
|
and distance 6.457404E+00
|
|
0.00214 -0.01316 -0.00356 -0.00070 -0.00824 -0.00107 0.00284 -0.00492 -0.00249
|
|
-0.00688 0.00806 -0.00099 -0.00998 0.01457 0.00171 0.00310 -0.00651 -0.00270
|
|
0.00345 -0.01472 -0.00877 0.00407 -0.00903 -0.00921 -0.00062 -0.00570 0.00044
|
|
Traces (and ratios) :
|
|
0.00143 0.00466 -0.00323
|
|
1.00000 3.26809 -2.26809
|
|
Transformation to local coordinates
|
|
First local vector : -0.425545 0.890706 -0.159857
|
|
Second local vector : -0.129834 0.114728 0.984876
|
|
Third local vector : 0.895575 0.439864 0.066822
|
|
0.01638 0.00472 0.00000 0.01935 0.00666 -0.00016 -0.00297 -0.00193 0.00016
|
|
-0.01024 -0.00983 -0.00369 -0.00534 -0.00969 -0.00064 -0.00490 -0.00014 -0.00305
|
|
-0.00717 -0.00509 -0.00513 0.00074 -0.00038 -0.00500 -0.00791 -0.00472 -0.00013
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.28841 0.00000 1.18108 0.40630 -0.00966 -0.18108 -0.11789 0.00966
|
|
-0.62482 -0.59999 -0.22511 -0.32583 -0.59159 -0.03908 -0.29899 -0.00840 -0.18603
|
|
-0.43754 -0.31088 -0.31300 0.04546 -0.02295 -0.30512 -0.48300 -0.28793 -0.00787
|
|
|
|
16 interaction with atom 5 cell 18
|
|
with coordinates -3.088759E+00 9.706066E-01 -6.148847E-01
|
|
and distance 6.503834E+00
|
|
-0.00166 -0.00056 -0.00268 -0.00161 -0.00141 -0.00449 -0.00004 0.00085 0.00180
|
|
-0.00066 0.00257 -0.00047 -0.00198 0.00368 -0.00130 0.00132 -0.00111 0.00083
|
|
-0.00149 -0.00017 0.00148 -0.00248 -0.00021 0.00237 0.00098 0.00004 -0.00089
|
|
Traces (and ratios) :
|
|
0.00239 0.00444 -0.00204
|
|
1.00000 1.85374 -0.85374
|
|
Transformation to local coordinates
|
|
First local vector : -0.841612 -0.187433 -0.506515
|
|
Second local vector : -0.062928 -0.897429 0.436648
|
|
Third local vector : -0.536403 0.399363 0.743492
|
|
-0.00274 0.00049 0.00000 -0.00405 0.00050 0.00074 0.00131 -0.00002 -0.00074
|
|
-0.00023 0.00265 -0.00004 -0.00131 0.00400 0.00010 0.00108 -0.00135 -0.00014
|
|
-0.00100 -0.00002 0.00249 -0.00075 -0.00015 0.00449 -0.00026 0.00013 -0.00200
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.17746 0.00000 1.47949 -0.18358 -0.26853 -0.47949 0.00612 0.26853
|
|
0.08215 -0.96631 0.01493 0.47798 -1.46094 -0.03685 -0.39582 0.49463 0.05178
|
|
0.36684 0.00860 -0.90764 0.27335 0.05644 -1.63863 0.09348 -0.04784 0.73098
|
|
|
|
================================================================================
|
|
|
|
Calculation of phonon density of states,
|
|
thermodynamical properties,
|
|
and Debye-Waller factors.
|
|
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 8000
|
|
greater than 80, so only write 20 of them
|
|
1) 0.00000000E+00 0.00000000E+00 2.50000000E-02
|
|
2) 5.00000000E-02 0.00000000E+00 2.50000000E-02
|
|
3) 1.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
4) 1.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
5) 2.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
6) 2.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
7) 3.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
8) 3.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
9) 4.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
10) 4.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
11) 5.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
12) -4.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
13) -4.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
14) -3.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
15) -3.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
16) -2.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
17) -2.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
18) -1.50000000E-01 0.00000000E+00 2.50000000E-02
|
|
19) -1.00000000E-01 0.00000000E+00 2.50000000E-02
|
|
20) -5.00000000E-02 0.00000000E+00 2.50000000E-02
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 770 .
|
|
DOS with channel width= 5 :
|
|
|
|
# At T F(J/mol-c) E(J/mol-c) S(J/(mol-c.K)) C(J/(mol-c.K)) Omega_mean(cm-1)
|
|
# (A mol-c is the abbreviation of a mole-cell, that is, the
|
|
# number of Avogadro times the atoms in a unit cell)
|
|
1.000E+02 8.9266489E+04 9.2214173E+04 2.9476841E+01 4.7619794E+01 1.8754572E+02
|
|
2.000E+02 8.3844408E+04 9.9669181E+04 7.9123867E+01 9.8257476E+01 2.9149640E+02
|
|
3.000E+02 7.3548416E+04 1.1135167E+05 1.2601084E+02 1.3340805E+02 3.7282014E+02
|
|
4.000E+02 5.8806622E+04 1.2600881E+05 1.6800547E+02 1.5824192E+02 4.3047566E+02
|
|
5.000E+02 4.0105100E+04 1.4274367E+05 2.0527715E+02 1.7538179E+02 4.6772802E+02
|
|
6.000E+02 1.7890829E+04 1.6090790E+05 2.3836178E+02 1.8718230E+02 4.9180080E+02
|
|
7.000E+02 -7.4481917E+03 1.8006265E+05 2.6787263E+02 1.9543785E+02 5.0784203E+02
|
|
8.000E+02 -3.5583571E+04 1.9991779E+05 2.9437671E+02 2.0134905E+02 5.1892385E+02
|
|
9.000E+02 -6.6239447E+04 2.2028030E+05 3.1835527E+02 2.0568643E+02 5.2684317E+02
|
|
1.000E+03 -9.9183679E+04 2.4101927E+05 3.4020294E+02 2.0894377E+02 5.3267404E+02
|
|
gij with channel width= 5:
|
|
iatom,iwchan,igqpt2(i),gij error= 10 5 20 20 20 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
5 1 1.000E+02 3.0639E-03 2.6314E-03 2.9877E-03 -5.2789E-05 -1.2845E-04 -1.8805E-05
|
|
5 2 1.000E+02 2.7562E-03 2.9392E-03 2.9877E-03 -1.5139E-04 1.4483E-04 6.8302E-06
|
|
5 3 1.000E+02 2.7229E-03 2.9724E-03 2.9877E-03 2.0418E-04 -1.6382E-05 1.1975E-05
|
|
5 4 1.000E+02 5.0715E-03 4.8885E-03 5.1783E-03 6.0419E-04 -2.3614E-04 -8.1288E-04
|
|
5 5 1.000E+02 5.4951E-03 4.4649E-03 5.1783E-03 -5.3985E-04 6.0903E-04 2.6939E-04
|
|
5 6 1.000E+02 4.3734E-03 5.5866E-03 5.1783E-03 -6.4341E-05 -3.7290E-04 5.4349E-04
|
|
5 7 1.000E+02 4.1194E-03 5.8406E-03 5.1783E-03 2.3623E-04 6.6569E-04 4.6149E-04
|
|
5 8 1.000E+02 5.2786E-03 4.6813E-03 5.1783E-03 -7.8806E-04 3.6976E-04 -7.6764E-04
|
|
5 9 1.000E+02 5.5419E-03 4.4181E-03 5.1783E-03 5.5183E-04 -1.0354E-03 3.0615E-04
|
|
5 1 2.000E+02 4.9707E-03 4.1447E-03 4.8252E-03 -1.0428E-04 -2.5597E-04 -2.6387E-05
|
|
5 2 2.000E+02 4.3833E-03 4.7321E-03 4.8252E-03 -2.8761E-04 2.7932E-04 7.8228E-06
|
|
5 3 2.000E+02 4.3190E-03 4.7964E-03 4.8252E-03 3.9189E-04 -2.3348E-05 1.8564E-05
|
|
5 4 2.000E+02 7.8546E-03 7.6619E-03 8.1143E-03 1.0098E-03 -4.9591E-04 -1.2996E-03
|
|
5 5 2.000E+02 8.6535E-03 6.8631E-03 8.1143E-03 -8.9950E-04 9.5513E-04 3.5549E-04
|
|
5 6 2.000E+02 6.7667E-03 8.7498E-03 8.1143E-03 -1.1031E-04 -4.5922E-04 9.4413E-04
|
|
5 7 2.000E+02 6.2612E-03 9.2553E-03 8.1143E-03 4.4522E-04 1.0410E-03 7.8635E-04
|
|
5 8 2.000E+02 8.2601E-03 7.2564E-03 8.1143E-03 -1.3736E-03 7.5832E-04 -1.2149E-03
|
|
5 9 2.000E+02 8.7535E-03 6.7631E-03 8.1143E-03 9.2840E-04 -1.7994E-03 4.2857E-04
|
|
5 1 3.000E+02 7.0265E-03 5.7923E-03 6.8052E-03 -1.5629E-04 -3.8399E-04 -3.6067E-05
|
|
5 2 3.000E+02 6.1490E-03 6.6698E-03 6.8052E-03 -4.2944E-04 4.1608E-04 1.0076E-05
|
|
5 3 3.000E+02 6.0527E-03 6.7661E-03 6.8052E-03 5.8573E-04 -3.2088E-05 2.5992E-05
|
|
5 4 3.000E+02 1.0964E-02 1.0729E-02 1.1370E-02 1.4656E-03 -7.5818E-04 -1.8689E-03
|
|
5 5 3.000E+02 1.2159E-02 9.5333E-03 1.1370E-02 -1.3007E-03 1.3707E-03 4.8059E-04
|
|
5 6 3.000E+02 9.4158E-03 1.2277E-02 1.1370E-02 -1.6481E-04 -6.1251E-04 1.3883E-03
|
|
5 7 3.000E+02 8.6576E-03 1.3035E-02 1.1370E-02 6.6634E-04 1.4850E-03 1.1521E-03
|
|
5 8 3.000E+02 1.1571E-02 1.0121E-02 1.1370E-02 -2.0109E-03 1.1515E-03 -1.7424E-03
|
|
5 9 3.000E+02 1.2310E-02 9.3825E-03 1.1370E-02 1.3445E-03 -2.6365E-03 5.9025E-04
|
|
5 1 4.000E+02 9.1403E-03 7.4961E-03 8.8437E-03 -2.0835E-04 -5.1203E-04 -4.6722E-05
|
|
5 2 4.000E+02 7.9713E-03 8.6651E-03 8.8437E-03 -5.7209E-04 5.5366E-04 1.2792E-05
|
|
5 3 4.000E+02 7.8430E-03 8.7934E-03 8.8437E-03 7.8044E-04 -4.1635E-05 3.3930E-05
|
|
5 4 4.000E+02 1.4197E-02 1.3905E-02 1.4746E-02 1.9366E-03 -1.0173E-03 -2.4634E-03
|
|
5 5 4.000E+02 1.5791E-02 1.2310E-02 1.4746E-02 -1.7164E-03 1.8062E-03 6.2094E-04
|
|
5 6 4.000E+02 1.2164E-02 1.5937E-02 1.4746E-02 -2.2026E-04 -7.8887E-04 1.8425E-03
|
|
5 7 4.000E+02 1.1153E-02 1.6948E-02 1.4746E-02 8.8872E-04 1.9522E-03 1.5275E-03
|
|
5 8 4.000E+02 1.5006E-02 1.3095E-02 1.4746E-02 -2.6636E-03 1.5417E-03 -2.2948E-03
|
|
5 9 4.000E+02 1.5993E-02 1.2109E-02 1.4746E-02 1.7749E-03 -3.4939E-03 7.6723E-04
|
|
5 1 5.000E+02 1.1284E-02 9.2291E-03 1.0912E-02 -2.6041E-04 -6.4005E-04 -5.7787E-05
|
|
5 2 5.000E+02 9.8230E-03 1.0690E-02 1.0912E-02 -7.1494E-04 6.9158E-04 1.5702E-05
|
|
5 3 5.000E+02 9.6626E-03 1.0850E-02 1.0912E-02 9.7535E-04 -5.1525E-05 4.2085E-05
|
|
5 4 5.000E+02 1.7489E-02 1.7133E-02 1.8178E-02 2.4133E-03 -1.2747E-03 -3.0671E-03
|
|
5 5 5.000E+02 1.9483E-02 1.5139E-02 1.8178E-02 -2.1376E-03 2.2487E-03 7.6741E-04
|
|
5 6 5.000E+02 1.4962E-02 1.9661E-02 1.8178E-02 -2.7571E-04 -9.7399E-04 2.2997E-03
|
|
5 7 5.000E+02 1.3698E-02 2.0925E-02 1.8178E-02 1.1112E-03 2.4281E-03 1.9060E-03
|
|
5 8 5.000E+02 1.8501E-02 1.6121E-02 1.8178E-02 -3.3220E-03 1.9302E-03 -2.8563E-03
|
|
5 9 5.000E+02 1.9735E-02 1.4888E-02 1.8178E-02 2.2108E-03 -4.3583E-03 9.5032E-04
|
|
5 1 6.000E+02 1.3445E-02 1.0979E-02 1.2998E-02 -3.1249E-04 -7.6807E-04 -6.9035E-05
|
|
5 2 6.000E+02 1.1692E-02 1.2732E-02 1.2998E-02 -8.5785E-04 8.2964E-04 1.8699E-05
|
|
5 3 6.000E+02 1.1499E-02 1.2925E-02 1.2998E-02 1.1703E-03 -6.1569E-05 5.0337E-05
|
|
5 4 6.000E+02 2.0814E-02 2.0392E-02 2.1643E-02 2.8923E-03 -1.5312E-03 -3.6745E-03
|
|
5 5 6.000E+02 2.3207E-02 1.7999E-02 2.1643E-02 -2.5612E-03 2.6940E-03 9.1653E-04
|
|
5 6 6.000E+02 1.7788E-02 2.3418E-02 2.1643E-02 -3.3108E-04 -1.1628E-03 2.7580E-03
|
|
5 7 6.000E+02 1.6272E-02 2.4935E-02 2.1643E-02 1.3336E-03 2.9078E-03 2.2855E-03
|
|
5 8 6.000E+02 2.2029E-02 1.9178E-02 2.1643E-02 -3.9827E-03 2.3178E-03 -3.4215E-03
|
|
5 9 6.000E+02 2.3509E-02 1.7697E-02 2.1643E-02 2.6491E-03 -5.2256E-03 1.1360E-03
|
|
5 1 7.000E+02 1.5616E-02 1.2740E-02 1.5095E-02 -3.6456E-04 -8.9609E-04 -8.0371E-05
|
|
5 2 7.000E+02 1.3571E-02 1.4785E-02 1.5095E-02 -1.0008E-03 9.6778E-04 2.1736E-05
|
|
5 3 7.000E+02 1.3347E-02 1.5009E-02 1.5095E-02 1.3653E-03 -7.1688E-05 5.8635E-05
|
|
5 4 7.000E+02 2.4160E-02 2.3670E-02 2.5128E-02 3.3724E-03 -1.7873E-03 -4.2837E-03
|
|
5 5 7.000E+02 2.6952E-02 2.0878E-02 2.5128E-02 -2.9860E-03 3.1407E-03 1.0669E-03
|
|
5 6 7.000E+02 2.0633E-02 2.7197E-02 2.5128E-02 -3.8641E-04 -1.3534E-03 3.2168E-03
|
|
5 7 7.000E+02 1.8864E-02 2.8966E-02 2.5128E-02 1.5560E-03 3.3891E-03 2.6656E-03
|
|
5 8 7.000E+02 2.5577E-02 2.2253E-02 2.5128E-02 -4.6444E-03 2.7050E-03 -3.9886E-03
|
|
5 9 7.000E+02 2.7304E-02 2.0526E-02 2.5128E-02 3.0885E-03 -6.0942E-03 1.3230E-03
|
|
5 1 8.000E+02 1.7795E-02 1.4508E-02 1.7199E-02 -4.1664E-04 -1.0241E-03 -9.1752E-05
|
|
5 2 8.000E+02 1.5458E-02 1.6845E-02 1.7199E-02 -1.1437E-03 1.1060E-03 2.4795E-05
|
|
5 3 8.000E+02 1.5201E-02 1.7102E-02 1.7199E-02 1.5604E-03 -8.1844E-05 6.6958E-05
|
|
5 4 8.000E+02 2.7519E-02 2.6960E-02 2.8625E-02 3.8530E-03 -2.0431E-03 -4.8938E-03
|
|
5 5 8.000E+02 3.0710E-02 2.3769E-02 2.8625E-02 -3.4113E-03 3.5879E-03 1.2179E-03
|
|
5 6 8.000E+02 2.3490E-02 3.0989E-02 2.8625E-02 -4.4170E-04 -1.5448E-03 3.6758E-03
|
|
5 7 8.000E+02 2.1468E-02 3.3011E-02 2.8625E-02 1.7783E-03 3.8714E-03 3.0458E-03
|
|
5 8 8.000E+02 2.9138E-02 2.5341E-02 2.8625E-02 -5.3068E-03 3.0920E-03 -4.5565E-03
|
|
5 9 8.000E+02 3.1112E-02 2.3367E-02 2.8625E-02 3.5284E-03 -6.9634E-03 1.5106E-03
|
|
5 1 9.000E+02 1.9979E-02 1.6281E-02 1.9308E-02 -4.6871E-04 -1.1521E-03 -1.0316E-04
|
|
5 2 9.000E+02 1.7349E-02 1.8910E-02 1.9308E-02 -1.2867E-03 1.2442E-03 2.7865E-05
|
|
5 3 9.000E+02 1.7061E-02 1.9199E-02 1.9308E-02 1.7554E-03 -9.2022E-05 7.5294E-05
|
|
5 4 9.000E+02 3.0886E-02 3.0259E-02 3.2131E-02 4.3339E-03 -2.2988E-03 -5.5043E-03
|
|
5 5 9.000E+02 3.4476E-02 2.6669E-02 3.2131E-02 -3.8370E-03 4.0356E-03 1.3693E-03
|
|
5 6 9.000E+02 2.6355E-02 3.4790E-02 3.2131E-02 -4.9697E-04 -1.7368E-03 4.1350E-03
|
|
5 7 9.000E+02 2.4081E-02 3.7064E-02 3.2131E-02 2.0006E-03 4.3541E-03 3.4263E-03
|
|
5 8 9.000E+02 3.2708E-02 2.8437E-02 3.2131E-02 -5.9694E-03 3.4788E-03 -5.1249E-03
|
|
5 9 9.000E+02 3.4929E-02 2.6216E-02 3.2131E-02 3.9687E-03 -7.8330E-03 1.6986E-03
|
|
5 1 1.000E+03 2.2166E-02 1.8057E-02 2.1421E-02 -5.2079E-04 -1.2801E-03 -1.1458E-04
|
|
5 2 1.000E+03 1.9245E-02 2.0978E-02 2.1421E-02 -1.4296E-03 1.3824E-03 3.0942E-05
|
|
5 3 1.000E+03 1.8924E-02 2.1299E-02 2.1421E-02 1.9504E-03 -1.0221E-04 8.3638E-05
|
|
5 4 1.000E+03 3.4260E-02 3.3564E-02 3.5644E-02 4.8150E-03 -2.5545E-03 -6.1152E-03
|
|
5 5 1.000E+03 3.8249E-02 2.9575E-02 3.5644E-02 -4.2628E-03 4.4834E-03 1.5209E-03
|
|
5 6 1.000E+03 2.9227E-02 3.8597E-02 3.5644E-02 -5.5222E-04 -1.9290E-03 4.5943E-03
|
|
5 7 1.000E+03 2.6700E-02 4.1125E-02 3.5644E-02 2.2230E-03 4.8372E-03 3.8068E-03
|
|
5 8 1.000E+03 3.6284E-02 3.1540E-02 3.5644E-02 -6.6322E-03 3.8656E-03 -5.6935E-03
|
|
5 9 1.000E+03 3.8753E-02 2.9072E-02 3.5644E-02 4.4092E-03 -8.7027E-03 1.8868E-03
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
5 1 1.000E+02 1.2885E+01 1.3175E+01 1.2642E+01 1.1975E-02 -3.6359E-03 2.3485E-01
|
|
5 2 1.000E+02 1.3093E+01 1.2967E+01 1.2642E+01 1.0855E-01 -1.9377E-01 -1.1132E-01
|
|
5 3 1.000E+02 1.3112E+01 1.2948E+01 1.2642E+01 -1.2052E-01 1.9741E-01 -1.2353E-01
|
|
5 4 1.000E+02 1.9118E+01 2.2708E+01 2.0265E+01 -3.0514E+00 -1.0469E+00 4.9841E+00
|
|
5 5 1.000E+02 1.9116E+01 2.2711E+01 2.0265E+01 3.1152E+00 -3.7708E+00 -3.4117E+00
|
|
5 6 1.000E+02 2.4506E+01 1.7321E+01 2.0265E+01 -6.3808E-02 4.8177E+00 -1.5724E+00
|
|
5 7 1.000E+02 2.4512E+01 1.7314E+01 2.0265E+01 -4.9384E-03 -4.8390E+00 -1.5673E+00
|
|
5 8 1.000E+02 1.9056E+01 2.2771E+01 2.0265E+01 3.0846E+00 1.0476E+00 4.9627E+00
|
|
5 9 1.000E+02 1.9172E+01 2.2655E+01 2.0265E+01 -3.0796E+00 3.7914E+00 -3.3954E+00
|
|
5 1 2.000E+02 1.3765E+01 1.3962E+01 1.3478E+01 8.6321E-03 -7.0133E-03 2.2290E-01
|
|
5 2 2.000E+02 1.3906E+01 1.3821E+01 1.3478E+01 7.2741E-02 -1.8024E-01 -1.0386E-01
|
|
5 3 2.000E+02 1.3920E+01 1.3807E+01 1.3478E+01 -8.1373E-02 1.8725E-01 -1.1904E-01
|
|
5 4 2.000E+02 2.1046E+01 2.4452E+01 2.2162E+01 -2.7491E+00 -1.0700E+00 4.4862E+00
|
|
5 5 2.000E+02 2.1183E+01 2.4315E+01 2.2162E+01 2.8677E+00 -3.3494E+00 -3.1835E+00
|
|
5 6 2.000E+02 2.6017E+01 1.9480E+01 2.2162E+01 -1.1857E-01 4.4194E+00 -1.3027E+00
|
|
5 7 2.000E+02 2.6016E+01 1.9482E+01 2.2162E+01 7.3292E-02 -4.4298E+00 -1.3147E+00
|
|
5 8 2.000E+02 2.1007E+01 2.4490E+01 2.2162E+01 2.7722E+00 1.0841E+00 4.4803E+00
|
|
5 9 2.000E+02 2.1223E+01 2.4274E+01 2.2162E+01 -2.8455E+00 3.3457E+00 -3.1656E+00
|
|
5 1 3.000E+02 1.5165E+01 1.5311E+01 1.4884E+01 7.3508E-03 -7.2827E-03 1.9900E-01
|
|
5 2 3.000E+02 1.5269E+01 1.5208E+01 1.4884E+01 5.1814E-02 -1.6022E-01 -9.2488E-02
|
|
5 3 3.000E+02 1.5280E+01 1.5196E+01 1.4884E+01 -5.9165E-02 1.6750E-01 -1.0651E-01
|
|
5 4 3.000E+02 2.4047E+01 2.7083E+01 2.5053E+01 -2.3681E+00 -9.9614E-01 3.8604E+00
|
|
5 5 3.000E+02 2.4243E+01 2.6887E+01 2.5053E+01 2.5122E+00 -2.8524E+00 -2.8077E+00
|
|
5 6 3.000E+02 2.8404E+01 2.2725E+01 2.5053E+01 -1.4406E-01 3.8485E+00 -1.0526E+00
|
|
5 7 3.000E+02 2.8402E+01 2.2727E+01 2.5053E+01 1.0681E-01 -3.8563E+00 -1.0723E+00
|
|
5 8 3.000E+02 2.4016E+01 2.7114E+01 2.5053E+01 2.3874E+00 1.0163E+00 3.8610E+00
|
|
5 9 3.000E+02 2.4276E+01 2.6853E+01 2.5053E+01 -2.4942E+00 2.8400E+00 -2.7887E+00
|
|
5 1 4.000E+02 1.6993E+01 1.7109E+01 1.6737E+01 6.7090E-03 -6.9093E-03 1.7354E-01
|
|
5 2 4.000E+02 1.7074E+01 1.7028E+01 1.6737E+01 3.9613E-02 -1.3926E-01 -8.0458E-02
|
|
5 3 4.000E+02 1.7085E+01 1.7017E+01 1.6737E+01 -4.6322E-02 1.4617E-01 -9.3086E-02
|
|
5 4 4.000E+02 2.7707E+01 3.0348E+01 2.8587E+01 -2.0211E+00 -8.8595E-01 3.2922E+00
|
|
5 5 4.000E+02 2.7912E+01 3.0144E+01 2.8587E+01 2.1653E+00 -2.4186E+00 -2.4284E+00
|
|
5 6 4.000E+02 3.1464E+01 2.6591E+01 2.8587E+01 -1.4425E-01 3.3046E+00 -8.6375E-01
|
|
5 7 4.000E+02 3.1462E+01 2.6593E+01 2.8587E+01 1.1168E-01 -3.3115E+00 -8.8613E-01
|
|
5 8 4.000E+02 2.7680E+01 3.0375E+01 2.8587E+01 2.0380E+00 9.0838E-01 3.2957E+00
|
|
5 9 4.000E+02 2.7941E+01 3.0115E+01 2.8587E+01 -2.1497E+00 2.4031E+00 -2.4096E+00
|
|
5 1 5.000E+02 1.9128E+01 1.9224E+01 1.8900E+01 6.1417E-03 -6.3339E-03 1.5113E-01
|
|
5 2 5.000E+02 1.9195E+01 1.9157E+01 1.8900E+01 3.1878E-02 -1.2097E-01 -6.9910E-02
|
|
5 3 5.000E+02 1.9205E+01 1.9147E+01 1.8900E+01 -3.8020E-02 1.2730E-01 -8.1224E-02
|
|
5 4 5.000E+02 3.1795E+01 3.4090E+01 3.2562E+01 -1.7373E+00 -7.7929E-01 2.8286E+00
|
|
5 5 5.000E+02 3.1989E+01 3.3896E+01 3.2562E+01 1.8722E+00 -2.0714E+00 -2.1037E+00
|
|
5 6 5.000E+02 3.5044E+01 3.0842E+01 3.2562E+01 -1.3486E-01 2.8507E+00 -7.2495E-01
|
|
5 7 5.000E+02 3.5042E+01 3.0843E+01 3.2562E+01 1.0601E-01 -2.8569E+00 -7.4746E-01
|
|
5 8 5.000E+02 3.1771E+01 3.4114E+01 3.2562E+01 1.7524E+00 8.0166E-01 2.8334E+00
|
|
5 9 5.000E+02 3.2015E+01 3.3871E+01 3.2562E+01 -1.8584E+00 2.0553E+00 -2.0859E+00
|
|
5 1 6.000E+02 2.1473E+01 2.1555E+01 2.1270E+01 5.5979E-03 -5.7402E-03 1.3259E-01
|
|
5 2 6.000E+02 2.1530E+01 2.1498E+01 2.1270E+01 2.6609E-02 -1.0593E-01 -6.1225E-02
|
|
5 3 6.000E+02 2.1539E+01 2.1489E+01 2.1270E+01 -3.2207E-02 1.1167E-01 -7.1367E-02
|
|
5 4 6.000E+02 3.6167E+01 3.8177E+01 3.6839E+01 -1.5118E+00 -6.8753E-01 2.4607E+00
|
|
5 5 6.000E+02 3.6345E+01 3.7999E+01 3.6839E+01 1.6350E+00 -1.7985E+00 -1.8393E+00
|
|
5 6 6.000E+02 3.9004E+01 3.5340E+01 3.6839E+01 -1.2321E-01 2.4860E+00 -6.2139E-01
|
|
5 7 6.000E+02 3.9003E+01 3.5342E+01 3.6839E+01 9.7515E-02 -2.4917E+00 -6.4291E-01
|
|
5 8 6.000E+02 3.6146E+01 3.8199E+01 3.6839E+01 1.5252E+00 7.0882E-01 2.4658E+00
|
|
5 9 6.000E+02 3.6368E+01 3.7976E+01 3.6839E+01 -1.6227E+00 1.7829E+00 -1.8229E+00
|
|
5 1 7.000E+02 2.3963E+01 2.4034E+01 2.3782E+01 5.0981E-03 -5.1962E-03 1.1748E-01
|
|
5 2 7.000E+02 2.4012E+01 2.3985E+01 2.3782E+01 2.2813E-02 -9.3737E-02 -5.4176E-02
|
|
5 3 7.000E+02 2.4020E+01 2.3976E+01 2.3782E+01 -2.7911E-02 9.8933E-02 -6.3304E-02
|
|
5 4 7.000E+02 4.0733E+01 4.2512E+01 4.1328E+01 -1.3323E+00 -6.1126E-01 2.1681E+00
|
|
5 5 7.000E+02 4.0895E+01 4.2349E+01 4.1328E+01 1.4443E+00 -1.5828E+00 -1.6259E+00
|
|
5 6 7.000E+02 4.3239E+01 4.0006E+01 4.1328E+01 -1.1196E-01 2.1940E+00 -5.4220E-01
|
|
5 7 7.000E+02 4.3238E+01 4.0007E+01 4.1328E+01 8.8919E-02 -2.1992E+00 -5.6233E-01
|
|
5 8 7.000E+02 4.0713E+01 4.2531E+01 4.1328E+01 1.3443E+00 6.3114E-01 2.1732E+00
|
|
5 9 7.000E+02 4.0915E+01 4.2329E+01 4.1328E+01 -1.4332E+00 1.5680E+00 -1.6109E+00
|
|
5 1 8.000E+02 2.6554E+01 2.6616E+01 2.6391E+01 4.6534E-03 -4.7190E-03 1.0513E-01
|
|
5 2 8.000E+02 2.6597E+01 2.6573E+01 2.6391E+01 1.9957E-02 -8.3805E-02 -4.8434E-02
|
|
5 3 8.000E+02 2.6605E+01 2.6565E+01 2.6391E+01 -2.4610E-02 8.8524E-02 -5.6696E-02
|
|
5 4 8.000E+02 4.5434E+01 4.7024E+01 4.5966E+01 -1.1879E+00 -5.4823E-01 1.9328E+00
|
|
5 5 8.000E+02 4.5582E+01 4.6877E+01 4.5966E+01 1.2898E+00 -1.4098E+00 -1.4527E+00
|
|
5 6 8.000E+02 4.7672E+01 4.4787E+01 4.5966E+01 -1.0188E-01 1.9581E+00 -4.8012E-01
|
|
5 7 8.000E+02 4.7671E+01 4.4787E+01 4.5966E+01 8.1073E-02 -1.9627E+00 -4.9881E-01
|
|
5 8 8.000E+02 4.5416E+01 4.7042E+01 4.5966E+01 1.1987E+00 5.6666E-01 1.9377E+00
|
|
5 9 8.000E+02 4.5600E+01 4.6858E+01 4.5966E+01 -1.2798E+00 1.3961E+00 -1.4389E+00
|
|
5 1 9.000E+02 2.9217E+01 2.9274E+01 2.9070E+01 4.2641E-03 -4.3068E-03 9.4943E-02
|
|
5 2 9.000E+02 2.9256E+01 2.9235E+01 2.9070E+01 1.7733E-02 -7.5632E-02 -4.3709E-02
|
|
5 3 9.000E+02 2.9263E+01 2.9228E+01 2.9070E+01 -2.1997E-02 7.9939E-02 -5.1233E-02
|
|
5 4 9.000E+02 5.0233E+01 5.1668E+01 5.0714E+01 -1.0700E+00 -4.9587E-01 1.7408E+00
|
|
5 5 9.000E+02 5.0368E+01 5.1533E+01 5.0714E+01 1.1631E+00 -1.2690E+00 -1.3104E+00
|
|
5 6 9.000E+02 5.2251E+01 4.9650E+01 5.0714E+01 -9.3077E-02 1.7649E+00 -4.3035E-01
|
|
5 7 9.000E+02 5.2250E+01 4.9651E+01 5.0714E+01 7.4163E-02 -1.7692E+00 -4.4767E-01
|
|
5 8 9.000E+02 5.0217E+01 5.1684E+01 5.0714E+01 1.0798E+00 5.1293E-01 1.7454E+00
|
|
5 9 9.000E+02 5.0385E+01 5.1516E+01 5.0714E+01 -1.1540E+00 1.2563E+00 -1.2977E+00
|
|
5 1 1.000E+03 3.1935E+01 3.1986E+01 3.1800E+01 3.9249E-03 -3.9517E-03 8.6444E-02
|
|
5 2 1.000E+03 3.1970E+01 3.1951E+01 3.1800E+01 1.5953E-02 -6.8827E-02 -3.9775E-02
|
|
5 3 1.000E+03 3.1977E+01 3.1945E+01 3.1800E+01 -1.9878E-02 7.2778E-02 -4.6669E-02
|
|
5 4 1.000E+03 5.5104E+01 5.6410E+01 5.5541E+01 -9.7234E-01 -4.5198E-01 1.5818E+00
|
|
5 5 1.000E+03 5.5228E+01 5.6286E+01 5.5541E+01 1.0578E+00 -1.1527E+00 -1.1921E+00
|
|
5 6 1.000E+03 5.6939E+01 5.4575E+01 5.5541E+01 -8.5458E-02 1.6046E+00 -3.8968E-01
|
|
5 7 1.000E+03 5.6939E+01 5.4576E+01 5.5541E+01 6.8148E-02 -1.6086E+00 -4.0574E-01
|
|
5 8 1.000E+03 5.5089E+01 5.6425E+01 5.5541E+01 9.8131E-01 4.6780E-01 1.5862E+00
|
|
5 9 1.000E+03 5.5243E+01 5.6271E+01 5.5541E+01 -1.0495E+00 1.1408E+00 -1.1804E+00
|
|
gij with channel width= 4:
|
|
iatom,iwchan,igqpt2(i),gij error= 10 4 20 20 20 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
4 1 1.000E+02 3.0910E-03 2.6598E-03 3.0189E-03 -5.3220E-05 -1.2845E-04 -1.8699E-05
|
|
4 2 1.000E+02 2.7844E-03 2.9664E-03 3.0189E-03 -1.5031E-04 1.4485E-04 6.7759E-06
|
|
4 3 1.000E+02 2.7508E-03 3.0000E-03 3.0189E-03 2.0353E-04 -1.6393E-05 1.1923E-05
|
|
4 4 1.000E+02 5.0976E-03 4.9149E-03 5.2086E-03 6.0251E-04 -2.3623E-04 -8.1139E-04
|
|
4 5 1.000E+02 5.5217E-03 4.4908E-03 5.2086E-03 -5.3913E-04 6.0998E-04 2.6925E-04
|
|
4 6 1.000E+02 4.3995E-03 5.6131E-03 5.2086E-03 -6.3383E-05 -3.7375E-04 5.4213E-04
|
|
4 7 1.000E+02 4.1471E-03 5.8654E-03 5.2086E-03 2.3685E-04 6.6606E-04 4.6162E-04
|
|
4 8 1.000E+02 5.3046E-03 4.7079E-03 5.2086E-03 -7.8665E-04 3.6855E-04 -7.6783E-04
|
|
4 9 1.000E+02 5.5671E-03 4.4455E-03 5.2086E-03 5.4980E-04 -1.0346E-03 3.0621E-04
|
|
4 1 2.000E+02 5.0250E-03 4.2013E-03 4.8876E-03 -1.0514E-04 -2.5598E-04 -2.6165E-05
|
|
4 2 2.000E+02 4.4398E-03 4.7866E-03 4.8876E-03 -2.8545E-04 2.7935E-04 7.7169E-06
|
|
4 3 2.000E+02 4.3748E-03 4.8516E-03 4.8876E-03 3.9058E-04 -2.3369E-05 1.8448E-05
|
|
4 4 2.000E+02 7.9070E-03 7.7148E-03 8.1750E-03 1.0065E-03 -4.9614E-04 -1.2967E-03
|
|
4 5 2.000E+02 8.7068E-03 6.9150E-03 8.1750E-03 -8.9803E-04 9.5708E-04 3.5520E-04
|
|
4 6 2.000E+02 6.8189E-03 8.8029E-03 8.1750E-03 -1.0843E-04 -4.6094E-04 9.4146E-04
|
|
4 7 2.000E+02 6.3167E-03 9.3051E-03 8.1750E-03 4.4647E-04 1.0418E-03 7.8664E-04
|
|
4 8 2.000E+02 8.3121E-03 7.3097E-03 8.1750E-03 -1.3708E-03 7.5590E-04 -1.2153E-03
|
|
4 9 2.000E+02 8.8039E-03 6.8179E-03 8.1750E-03 9.2432E-04 -1.7977E-03 4.2869E-04
|
|
4 1 3.000E+02 7.1079E-03 5.8773E-03 6.8988E-03 -1.5757E-04 -3.8400E-04 -3.5730E-05
|
|
4 2 3.000E+02 6.2337E-03 6.7516E-03 6.8988E-03 -4.2620E-04 4.1612E-04 9.9166E-06
|
|
4 3 3.000E+02 6.1363E-03 6.8489E-03 6.8988E-03 5.8377E-04 -3.2117E-05 2.5814E-05
|
|
4 4 3.000E+02 1.1042E-02 1.0808E-02 1.1461E-02 1.4605E-03 -7.5853E-04 -1.8645E-03
|
|
4 5 3.000E+02 1.2239E-02 9.6112E-03 1.1461E-02 -1.2985E-03 1.3736E-03 4.8015E-04
|
|
4 6 3.000E+02 9.4942E-03 1.2356E-02 1.1461E-02 -1.6199E-04 -6.1509E-04 1.3843E-03
|
|
4 7 3.000E+02 8.7409E-03 1.3110E-02 1.1461E-02 6.6822E-04 1.4861E-03 1.1526E-03
|
|
4 8 3.000E+02 1.1649E-02 1.0201E-02 1.1461E-02 -2.0066E-03 1.1478E-03 -1.7430E-03
|
|
4 9 3.000E+02 1.2386E-02 9.4648E-03 1.1461E-02 1.3384E-03 -2.6340E-03 5.9043E-04
|
|
4 1 4.000E+02 9.2489E-03 7.6094E-03 8.9685E-03 -2.1005E-04 -5.1204E-04 -4.6272E-05
|
|
4 2 4.000E+02 8.0842E-03 8.7741E-03 8.9685E-03 -5.6777E-04 5.5371E-04 1.2580E-05
|
|
4 3 4.000E+02 7.9544E-03 8.9039E-03 8.9685E-03 7.7783E-04 -4.1673E-05 3.3692E-05
|
|
4 4 4.000E+02 1.4301E-02 1.4010E-02 1.4867E-02 1.9299E-03 -1.0178E-03 -2.4575E-03
|
|
4 5 4.000E+02 1.5898E-02 1.2414E-02 1.4867E-02 -1.7134E-03 1.8101E-03 6.2036E-04
|
|
4 6 4.000E+02 1.2268E-02 1.6044E-02 1.4867E-02 -2.1650E-04 -7.9231E-04 1.8371E-03
|
|
4 7 4.000E+02 1.1264E-02 1.7048E-02 1.4867E-02 8.9123E-04 1.9537E-03 1.5281E-03
|
|
4 8 4.000E+02 1.5110E-02 1.3201E-02 1.4867E-02 -2.6579E-03 1.5369E-03 -2.2956E-03
|
|
4 9 4.000E+02 1.6094E-02 1.2218E-02 1.4867E-02 1.7667E-03 -3.4905E-03 7.6746E-04
|
|
4 1 5.000E+02 1.1420E-02 9.3708E-03 1.1068E-02 -2.6254E-04 -6.4007E-04 -5.7224E-05
|
|
4 2 5.000E+02 9.9641E-03 1.0826E-02 1.1068E-02 -7.0954E-04 6.9164E-04 1.5437E-05
|
|
4 3 5.000E+02 9.8019E-03 1.0989E-02 1.1068E-02 9.7209E-04 -5.1572E-05 4.1787E-05
|
|
4 4 5.000E+02 1.7620E-02 1.7266E-02 1.8330E-02 2.4050E-03 -1.2753E-03 -3.0597E-03
|
|
4 5 5.000E+02 1.9616E-02 1.5269E-02 1.8330E-02 -2.1339E-03 2.2536E-03 7.6668E-04
|
|
4 6 5.000E+02 1.5092E-02 1.9793E-02 1.8330E-02 -2.7101E-04 -9.7829E-04 2.2930E-03
|
|
4 7 5.000E+02 1.3837E-02 2.1049E-02 1.8330E-02 1.1143E-03 2.4300E-03 1.9067E-03
|
|
4 8 5.000E+02 1.8631E-02 1.6255E-02 1.8330E-02 -3.3149E-03 1.9242E-03 -2.8573E-03
|
|
4 9 5.000E+02 1.9861E-02 1.5025E-02 1.8330E-02 2.2006E-03 -4.3541E-03 9.5060E-04
|
|
4 1 6.000E+02 1.3608E-02 1.1149E-02 1.3186E-02 -3.1504E-04 -7.6810E-04 -6.8359E-05
|
|
4 2 6.000E+02 1.1861E-02 1.2896E-02 1.3186E-02 -8.5137E-04 8.2972E-04 1.8380E-05
|
|
4 3 6.000E+02 1.1667E-02 1.3090E-02 1.3186E-02 1.1664E-03 -6.1626E-05 4.9979E-05
|
|
4 4 6.000E+02 2.0972E-02 2.0551E-02 2.1825E-02 2.8823E-03 -1.5319E-03 -3.6656E-03
|
|
4 5 6.000E+02 2.3368E-02 1.8155E-02 2.1825E-02 -2.5568E-03 2.6999E-03 9.1566E-04
|
|
4 6 6.000E+02 1.7945E-02 2.3578E-02 2.1825E-02 -3.2544E-04 -1.1680E-03 2.7500E-03
|
|
4 7 6.000E+02 1.6438E-02 2.5084E-02 2.1825E-02 1.3374E-03 2.9100E-03 2.2864E-03
|
|
4 8 6.000E+02 2.2185E-02 1.9338E-02 2.1825E-02 -3.9742E-03 2.3106E-03 -3.4228E-03
|
|
4 9 6.000E+02 2.3661E-02 1.7862E-02 2.1825E-02 2.6368E-03 -5.2206E-03 1.1364E-03
|
|
4 1 7.000E+02 1.5806E-02 1.2938E-02 1.5314E-02 -3.6754E-04 -8.9612E-04 -7.9581E-05
|
|
4 2 7.000E+02 1.3769E-02 1.4976E-02 1.5314E-02 -9.9323E-04 9.6787E-04 2.1364E-05
|
|
4 3 7.000E+02 1.3542E-02 1.5203E-02 1.5314E-02 1.3608E-03 -7.1754E-05 5.8217E-05
|
|
4 4 7.000E+02 2.4343E-02 2.3855E-02 2.5340E-02 3.3607E-03 -1.7881E-03 -4.2733E-03
|
|
4 5 7.000E+02 2.7139E-02 2.1060E-02 2.5340E-02 -2.9808E-03 3.1475E-03 1.0659E-03
|
|
4 6 7.000E+02 2.0816E-02 2.7383E-02 2.5340E-02 -3.7982E-04 -1.3594E-03 3.2075E-03
|
|
4 7 7.000E+02 1.9058E-02 2.9140E-02 2.5340E-02 1.5604E-03 3.3917E-03 2.6666E-03
|
|
4 8 7.000E+02 2.5759E-02 2.2440E-02 2.5340E-02 -4.6345E-03 2.6966E-03 -3.9900E-03
|
|
4 9 7.000E+02 2.7481E-02 2.0718E-02 2.5340E-02 3.0742E-03 -6.0883E-03 1.3234E-03
|
|
4 1 8.000E+02 1.8012E-02 1.4735E-02 1.7449E-02 -4.2005E-04 -1.0241E-03 -9.0850E-05
|
|
4 2 8.000E+02 1.5684E-02 1.7063E-02 1.7449E-02 -1.1351E-03 1.1061E-03 2.4370E-05
|
|
4 3 8.000E+02 1.5424E-02 1.7322E-02 1.7449E-02 1.5551E-03 -8.1920E-05 6.6480E-05
|
|
4 4 8.000E+02 2.7728E-02 2.7172E-02 2.8868E-02 3.8396E-03 -2.0441E-03 -4.8819E-03
|
|
4 5 8.000E+02 3.0923E-02 2.3977E-02 2.8868E-02 -3.4054E-03 3.5958E-03 1.2168E-03
|
|
4 6 8.000E+02 2.3699E-02 3.1201E-02 2.8868E-02 -4.3417E-04 -1.5517E-03 3.6652E-03
|
|
4 7 8.000E+02 2.1690E-02 3.3210E-02 2.8868E-02 1.7833E-03 3.8744E-03 3.0470E-03
|
|
4 8 8.000E+02 2.9346E-02 2.5554E-02 2.8868E-02 -5.2954E-03 3.0823E-03 -4.5581E-03
|
|
4 9 8.000E+02 3.1314E-02 2.3586E-02 2.8868E-02 3.5121E-03 -6.9567E-03 1.5111E-03
|
|
4 1 9.000E+02 2.0223E-02 1.6536E-02 1.9589E-02 -4.7255E-04 -1.1522E-03 -1.0214E-04
|
|
4 2 9.000E+02 1.7603E-02 1.9155E-02 1.9589E-02 -1.2770E-03 1.2443E-03 2.7387E-05
|
|
4 3 9.000E+02 1.7312E-02 1.9447E-02 1.9589E-02 1.7495E-03 -9.2107E-05 7.4756E-05
|
|
4 4 9.000E+02 3.1122E-02 3.0497E-02 3.2404E-02 4.3188E-03 -2.2999E-03 -5.4910E-03
|
|
4 5 9.000E+02 3.4716E-02 2.6903E-02 3.2404E-02 -3.8303E-03 4.0444E-03 1.3680E-03
|
|
4 6 9.000E+02 2.6591E-02 3.5029E-02 3.2404E-02 -4.8850E-04 -1.7445E-03 4.1230E-03
|
|
4 7 9.000E+02 2.4331E-02 3.7289E-02 3.2404E-02 2.0063E-03 4.3575E-03 3.4276E-03
|
|
4 8 9.000E+02 3.2942E-02 2.8677E-02 3.2404E-02 -5.9566E-03 3.4679E-03 -5.1267E-03
|
|
4 9 9.000E+02 3.5156E-02 2.6463E-02 3.2404E-02 3.9503E-03 -7.8254E-03 1.6991E-03
|
|
4 1 1.000E+03 2.2437E-02 1.8340E-02 2.1733E-02 -5.2505E-04 -1.2802E-03 -1.1345E-04
|
|
4 2 1.000E+03 1.9527E-02 2.1251E-02 2.1733E-02 -1.4189E-03 1.3825E-03 3.0411E-05
|
|
4 3 1.000E+03 1.9202E-02 2.1575E-02 2.1733E-02 1.9439E-03 -1.0231E-04 8.3041E-05
|
|
4 4 1.000E+03 3.4522E-02 3.3829E-02 3.5947E-02 4.7983E-03 -2.5556E-03 -6.1004E-03
|
|
4 5 1.000E+03 3.8516E-02 2.9835E-02 3.5947E-02 -4.2554E-03 4.4932E-03 1.5194E-03
|
|
4 6 1.000E+03 2.9488E-02 3.8863E-02 3.5947E-02 -5.4282E-04 -1.9376E-03 4.5810E-03
|
|
4 7 1.000E+03 2.6977E-02 4.1374E-02 3.5947E-02 2.2293E-03 4.8409E-03 3.8082E-03
|
|
4 8 1.000E+03 3.6544E-02 3.1807E-02 3.5947E-02 -6.6180E-03 3.8535E-03 -5.6956E-03
|
|
4 9 1.000E+03 3.9005E-02 2.9346E-02 3.5947E-02 4.3888E-03 -8.6944E-03 1.8874E-03
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
4 1 1.000E+02 1.2885E+01 1.3175E+01 1.2642E+01 1.2065E-02 -3.6918E-03 2.3509E-01
|
|
4 2 1.000E+02 1.3093E+01 1.2967E+01 1.2642E+01 1.0844E-01 -1.9380E-01 -1.1134E-01
|
|
4 3 1.000E+02 1.3112E+01 1.2948E+01 1.2642E+01 -1.2050E-01 1.9749E-01 -1.2375E-01
|
|
4 4 1.000E+02 1.9119E+01 2.2709E+01 2.0265E+01 -3.0514E+00 -1.0474E+00 4.9841E+00
|
|
4 5 1.000E+02 1.9116E+01 2.2711E+01 2.0265E+01 3.1154E+00 -3.7704E+00 -3.4120E+00
|
|
4 6 1.000E+02 2.4507E+01 1.7321E+01 2.0265E+01 -6.4036E-02 4.8178E+00 -1.5721E+00
|
|
4 7 1.000E+02 2.4513E+01 1.7314E+01 2.0265E+01 -4.8297E-03 -4.8391E+00 -1.5670E+00
|
|
4 8 1.000E+02 1.9056E+01 2.2772E+01 2.0265E+01 3.0848E+00 1.0477E+00 4.9627E+00
|
|
4 9 1.000E+02 1.9172E+01 2.2655E+01 2.0265E+01 -3.0800E+00 3.7914E+00 -3.3957E+00
|
|
4 1 2.000E+02 1.3764E+01 1.3962E+01 1.3478E+01 8.7040E-03 -7.0713E-03 2.2312E-01
|
|
4 2 2.000E+02 1.3906E+01 1.3821E+01 1.3478E+01 7.2658E-02 -1.8027E-01 -1.0389E-01
|
|
4 3 2.000E+02 1.3920E+01 1.3807E+01 1.3478E+01 -8.1362E-02 1.8734E-01 -1.1923E-01
|
|
4 4 2.000E+02 2.1046E+01 2.4452E+01 2.2162E+01 -2.7492E+00 -1.0705E+00 4.4863E+00
|
|
4 5 2.000E+02 2.1183E+01 2.4315E+01 2.2162E+01 2.8679E+00 -3.3491E+00 -3.1838E+00
|
|
4 6 2.000E+02 2.6018E+01 1.9481E+01 2.2162E+01 -1.1873E-01 4.4196E+00 -1.3026E+00
|
|
4 7 2.000E+02 2.6017E+01 1.9482E+01 2.2162E+01 7.3389E-02 -4.4300E+00 -1.3145E+00
|
|
4 8 2.000E+02 2.1007E+01 2.4491E+01 2.2162E+01 2.7725E+00 1.0842E+00 4.4804E+00
|
|
4 9 2.000E+02 2.1224E+01 2.4275E+01 2.2162E+01 -2.8458E+00 3.3458E+00 -3.1659E+00
|
|
4 1 3.000E+02 1.5165E+01 1.5311E+01 1.4884E+01 7.4084E-03 -7.3338E-03 1.9921E-01
|
|
4 2 3.000E+02 1.5268E+01 1.5208E+01 1.4884E+01 5.1753E-02 -1.6025E-01 -9.2526E-02
|
|
4 3 3.000E+02 1.5280E+01 1.5196E+01 1.4884E+01 -5.9162E-02 1.6758E-01 -1.0668E-01
|
|
4 4 3.000E+02 2.4047E+01 2.7083E+01 2.5054E+01 -2.3682E+00 -9.9651E-01 3.8605E+00
|
|
4 5 3.000E+02 2.4243E+01 2.6887E+01 2.5054E+01 2.5124E+00 -2.8522E+00 -2.8079E+00
|
|
4 6 3.000E+02 2.8405E+01 2.2725E+01 2.5054E+01 -1.4417E-01 3.8487E+00 -1.0526E+00
|
|
4 7 3.000E+02 2.8403E+01 2.2727E+01 2.5054E+01 1.0690E-01 -3.8565E+00 -1.0721E+00
|
|
4 8 3.000E+02 2.4016E+01 2.7114E+01 2.5054E+01 2.3877E+00 1.0164E+00 3.8611E+00
|
|
4 9 3.000E+02 2.4277E+01 2.6853E+01 2.5054E+01 -2.4946E+00 2.8401E+00 -2.7890E+00
|
|
4 1 4.000E+02 1.6993E+01 1.7109E+01 1.6737E+01 6.7560E-03 -6.9527E-03 1.7373E-01
|
|
4 2 4.000E+02 1.7074E+01 1.7028E+01 1.6737E+01 3.9567E-02 -1.3929E-01 -8.0494E-02
|
|
4 3 4.000E+02 1.7085E+01 1.7016E+01 1.6737E+01 -4.6323E-02 1.4624E-01 -9.3232E-02
|
|
4 4 4.000E+02 2.7708E+01 3.0348E+01 2.8587E+01 -2.0212E+00 -8.8627E-01 3.2923E+00
|
|
4 5 4.000E+02 2.7912E+01 3.0144E+01 2.8587E+01 2.1655E+00 -2.4185E+00 -2.4286E+00
|
|
4 6 4.000E+02 3.1465E+01 2.6591E+01 2.8587E+01 -1.4434E-01 3.3047E+00 -8.6369E-01
|
|
4 7 4.000E+02 3.1463E+01 2.6593E+01 2.8587E+01 1.1175E-01 -3.3116E+00 -8.8596E-01
|
|
4 8 4.000E+02 2.7680E+01 3.0376E+01 2.8587E+01 2.0382E+00 9.0846E-01 3.2958E+00
|
|
4 9 4.000E+02 2.7941E+01 3.0115E+01 2.8587E+01 -2.1500E+00 2.4032E+00 -2.4099E+00
|
|
4 1 5.000E+02 1.9128E+01 1.9224E+01 1.8900E+01 6.1808E-03 -6.3710E-03 1.5129E-01
|
|
4 2 5.000E+02 1.9195E+01 1.9157E+01 1.8900E+01 3.1843E-02 -1.2099E-01 -6.9942E-02
|
|
4 3 5.000E+02 1.9205E+01 1.9147E+01 1.8900E+01 -3.8023E-02 1.2736E-01 -8.1351E-02
|
|
4 4 5.000E+02 3.1795E+01 3.4090E+01 3.2562E+01 -1.7374E+00 -7.7956E-01 2.8287E+00
|
|
4 5 5.000E+02 3.1989E+01 3.3897E+01 3.2562E+01 1.8723E+00 -2.0713E+00 -2.1038E+00
|
|
4 6 5.000E+02 3.5044E+01 3.0842E+01 3.2562E+01 -1.3493E-01 2.8509E+00 -7.2490E-01
|
|
4 7 5.000E+02 3.5042E+01 3.0843E+01 3.2562E+01 1.0608E-01 -2.8571E+00 -7.4732E-01
|
|
4 8 5.000E+02 3.1771E+01 3.4114E+01 3.2562E+01 1.7525E+00 8.0173E-01 2.8335E+00
|
|
4 9 5.000E+02 3.2015E+01 3.3871E+01 3.2562E+01 -1.8586E+00 2.0553E+00 -2.0862E+00
|
|
4 1 6.000E+02 2.1473E+01 2.1555E+01 2.1270E+01 5.6312E-03 -5.7724E-03 1.3273E-01
|
|
4 2 6.000E+02 2.1530E+01 2.1498E+01 2.1270E+01 2.6580E-02 -1.0596E-01 -6.1254E-02
|
|
4 3 6.000E+02 2.1539E+01 2.1489E+01 2.1270E+01 -3.2212E-02 1.1173E-01 -7.1478E-02
|
|
4 4 6.000E+02 3.6167E+01 3.8177E+01 3.6839E+01 -1.5119E+00 -6.8777E-01 2.4608E+00
|
|
4 5 6.000E+02 3.6345E+01 3.8000E+01 3.6839E+01 1.6351E+00 -1.7984E+00 -1.8394E+00
|
|
4 6 6.000E+02 3.9004E+01 3.5340E+01 3.6839E+01 -1.2327E-01 2.4862E+00 -6.2136E-01
|
|
4 7 6.000E+02 3.9003E+01 3.5342E+01 3.6839E+01 9.7573E-02 -2.4918E+00 -6.4278E-01
|
|
4 8 6.000E+02 3.6146E+01 3.8199E+01 3.6839E+01 1.5253E+00 7.0888E-01 2.4659E+00
|
|
4 9 6.000E+02 3.6368E+01 3.7977E+01 3.6839E+01 -1.6229E+00 1.7829E+00 -1.8231E+00
|
|
4 1 7.000E+02 2.3963E+01 2.4034E+01 2.3782E+01 5.1270E-03 -5.2244E-03 1.1760E-01
|
|
4 2 7.000E+02 2.4012E+01 2.3985E+01 2.3782E+01 2.2789E-02 -9.3759E-02 -5.4202E-02
|
|
4 3 7.000E+02 2.4020E+01 2.3976E+01 2.3782E+01 -2.7916E-02 9.8984E-02 -6.3402E-02
|
|
4 4 7.000E+02 4.0733E+01 4.2512E+01 4.1328E+01 -1.3324E+00 -6.1148E-01 2.1682E+00
|
|
4 5 7.000E+02 4.0895E+01 4.2350E+01 4.1328E+01 1.4444E+00 -1.5827E+00 -1.6260E+00
|
|
4 6 7.000E+02 4.3239E+01 4.0006E+01 4.1328E+01 -1.1201E-01 2.1942E+00 -5.4217E-01
|
|
4 7 7.000E+02 4.3238E+01 4.0007E+01 4.1328E+01 8.8970E-02 -2.1993E+00 -5.6222E-01
|
|
4 8 7.000E+02 4.0714E+01 4.2531E+01 4.1328E+01 1.3444E+00 6.3120E-01 2.1733E+00
|
|
4 9 7.000E+02 4.0916E+01 4.2329E+01 4.1328E+01 -1.4334E+00 1.5681E+00 -1.6111E+00
|
|
4 1 8.000E+02 2.6553E+01 2.6616E+01 2.6391E+01 4.6789E-03 -4.7441E-03 1.0524E-01
|
|
4 2 8.000E+02 2.6597E+01 2.6573E+01 2.6391E+01 1.9936E-02 -8.3825E-02 -4.8457E-02
|
|
4 3 8.000E+02 2.6605E+01 2.6565E+01 2.6391E+01 -2.4615E-02 8.8569E-02 -5.6784E-02
|
|
4 4 8.000E+02 4.5434E+01 4.7025E+01 4.5967E+01 -1.1880E+00 -5.4842E-01 1.9329E+00
|
|
4 5 8.000E+02 4.5582E+01 4.6877E+01 4.5967E+01 1.2899E+00 -1.4098E+00 -1.4528E+00
|
|
4 6 8.000E+02 4.7672E+01 4.4787E+01 4.5967E+01 -1.0192E-01 1.9582E+00 -4.8010E-01
|
|
4 7 8.000E+02 4.7671E+01 4.4788E+01 4.5967E+01 8.1119E-02 -1.9628E+00 -4.9871E-01
|
|
4 8 8.000E+02 4.5417E+01 4.7042E+01 4.5967E+01 1.1988E+00 5.6671E-01 1.9378E+00
|
|
4 9 8.000E+02 4.5600E+01 4.6858E+01 4.5967E+01 -1.2799E+00 1.3961E+00 -1.4391E+00
|
|
4 1 9.000E+02 2.9217E+01 2.9274E+01 2.9070E+01 4.2868E-03 -4.3293E-03 9.5043E-02
|
|
4 2 9.000E+02 2.9256E+01 2.9235E+01 2.9070E+01 1.7715E-02 -7.5650E-02 -4.3730E-02
|
|
4 3 9.000E+02 2.9263E+01 2.9228E+01 2.9070E+01 -2.2002E-02 7.9980E-02 -5.1313E-02
|
|
4 4 9.000E+02 5.0233E+01 5.1669E+01 5.0714E+01 -1.0700E+00 -4.9604E-01 1.7408E+00
|
|
4 5 9.000E+02 5.0368E+01 5.1533E+01 5.0714E+01 1.1632E+00 -1.2690E+00 -1.3105E+00
|
|
4 6 9.000E+02 5.2251E+01 4.9650E+01 5.0714E+01 -9.3115E-02 1.7650E+00 -4.3033E-01
|
|
4 7 9.000E+02 5.2250E+01 4.9651E+01 5.0714E+01 7.4205E-02 -1.7693E+00 -4.4758E-01
|
|
4 8 9.000E+02 5.0217E+01 5.1685E+01 5.0714E+01 1.0799E+00 5.1298E-01 1.7455E+00
|
|
4 9 9.000E+02 5.0385E+01 5.1517E+01 5.0714E+01 -1.1541E+00 1.2563E+00 -1.2979E+00
|
|
4 1 1.000E+03 3.1935E+01 3.1986E+01 3.1800E+01 3.9454E-03 -3.9722E-03 8.6536E-02
|
|
4 2 1.000E+03 3.1970E+01 3.1951E+01 3.1800E+01 1.5937E-02 -6.8843E-02 -3.9794E-02
|
|
4 3 1.000E+03 3.1977E+01 3.1944E+01 3.1800E+01 -1.9883E-02 7.2816E-02 -4.6741E-02
|
|
4 4 1.000E+03 5.5104E+01 5.6410E+01 5.5542E+01 -9.7239E-01 -4.5214E-01 1.5819E+00
|
|
4 5 1.000E+03 5.5228E+01 5.6286E+01 5.5542E+01 1.0579E+00 -1.1526E+00 -1.1922E+00
|
|
4 6 1.000E+03 5.6939E+01 5.4575E+01 5.5542E+01 -8.5492E-02 1.6048E+00 -3.8966E-01
|
|
4 7 1.000E+03 5.6939E+01 5.4576E+01 5.5542E+01 6.8186E-02 -1.6087E+00 -4.0566E-01
|
|
4 8 1.000E+03 5.5089E+01 5.6425E+01 5.5542E+01 9.8142E-01 4.6784E-01 1.5862E+00
|
|
4 9 1.000E+03 5.5244E+01 5.6271E+01 5.5542E+01 -1.0496E+00 1.1408E+00 -1.1806E+00
|
|
gij with channel width= 3:
|
|
iatom,iwchan,igqpt2(i),gij error= 10 3 20 20 20 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
3 1 1.000E+02 3.0570E-03 2.6243E-03 2.9999E-03 -5.2672E-05 -1.2798E-04 -1.8695E-05
|
|
3 2 1.000E+02 2.7492E-03 2.9321E-03 2.9999E-03 -1.5129E-04 1.4446E-04 6.9563E-06
|
|
3 3 1.000E+02 2.7157E-03 2.9655E-03 2.9999E-03 2.0396E-04 -1.6478E-05 1.1739E-05
|
|
3 4 1.000E+02 5.0635E-03 4.8803E-03 5.1893E-03 6.0373E-04 -2.3590E-04 -8.1253E-04
|
|
3 5 1.000E+02 5.4873E-03 4.4565E-03 5.1893E-03 -5.3945E-04 6.0913E-04 2.6911E-04
|
|
3 6 1.000E+02 4.3649E-03 5.5789E-03 5.1893E-03 -6.4285E-05 -3.7322E-04 5.4342E-04
|
|
3 7 1.000E+02 4.1117E-03 5.8321E-03 5.1893E-03 2.3578E-04 6.6452E-04 4.6129E-04
|
|
3 8 1.000E+02 5.2707E-03 4.6730E-03 5.1893E-03 -7.8684E-04 3.6921E-04 -7.6719E-04
|
|
3 9 1.000E+02 5.5332E-03 4.4106E-03 5.1893E-03 5.5106E-04 -1.0337E-03 3.0590E-04
|
|
3 1 2.000E+02 4.9569E-03 4.1304E-03 4.8496E-03 -1.0404E-04 -2.5502E-04 -2.6167E-05
|
|
3 2 2.000E+02 4.3694E-03 4.7179E-03 4.8496E-03 -2.8740E-04 2.7857E-04 8.0738E-06
|
|
3 3 2.000E+02 4.3046E-03 4.7826E-03 4.8496E-03 3.9144E-04 -2.3543E-05 1.8094E-05
|
|
3 4 2.000E+02 7.8388E-03 7.6455E-03 8.1364E-03 1.0089E-03 -4.9547E-04 -1.2989E-03
|
|
3 5 2.000E+02 8.6379E-03 6.8464E-03 8.1364E-03 -8.9868E-04 9.5536E-04 3.5493E-04
|
|
3 6 2.000E+02 6.7497E-03 8.7345E-03 8.1364E-03 -1.1022E-04 -4.5990E-04 9.4400E-04
|
|
3 7 2.000E+02 6.2458E-03 9.2384E-03 8.1364E-03 4.4433E-04 1.0387E-03 7.8596E-04
|
|
3 8 2.000E+02 8.2444E-03 7.2398E-03 8.1364E-03 -1.3712E-03 7.5722E-04 -1.2140E-03
|
|
3 9 2.000E+02 8.7361E-03 6.7481E-03 8.1364E-03 9.2684E-04 -1.7959E-03 4.2807E-04
|
|
3 1 3.000E+02 7.0057E-03 5.7709E-03 6.8419E-03 -1.5593E-04 -3.8257E-04 -3.5736E-05
|
|
3 2 3.000E+02 6.1280E-03 6.6485E-03 6.8419E-03 -4.2913E-04 4.1495E-04 1.0451E-05
|
|
3 3 3.000E+02 6.0311E-03 6.7454E-03 6.8419E-03 5.8506E-04 -3.2379E-05 2.5285E-05
|
|
3 4 3.000E+02 1.0940E-02 1.0704E-02 1.1404E-02 1.4642E-03 -7.5753E-04 -1.8679E-03
|
|
3 5 3.000E+02 1.2136E-02 9.5082E-03 1.1404E-02 -1.2995E-03 1.3710E-03 4.7975E-04
|
|
3 6 3.000E+02 9.3903E-03 1.2254E-02 1.1404E-02 -1.6468E-04 -6.1352E-04 1.3881E-03
|
|
3 7 3.000E+02 8.6345E-03 1.3010E-02 1.1404E-02 6.6501E-04 1.4815E-03 1.1515E-03
|
|
3 8 3.000E+02 1.1548E-02 1.0097E-02 1.1404E-02 -2.0072E-03 1.1498E-03 -1.7410E-03
|
|
3 9 3.000E+02 1.2284E-02 9.3601E-03 1.1404E-02 1.3422E-03 -2.6313E-03 5.8949E-04
|
|
3 1 4.000E+02 9.1126E-03 7.4675E-03 8.8925E-03 -2.0787E-04 -5.1013E-04 -4.6280E-05
|
|
3 2 4.000E+02 7.9433E-03 8.6367E-03 8.8925E-03 -5.7167E-04 5.5216E-04 1.3292E-05
|
|
3 3 4.000E+02 7.8142E-03 8.7659E-03 8.8925E-03 7.7954E-04 -4.2022E-05 3.2988E-05
|
|
3 4 4.000E+02 1.4165E-02 1.3872E-02 1.4790E-02 1.9348E-03 -1.0165E-03 -2.4621E-03
|
|
3 5 4.000E+02 1.5760E-02 1.2276E-02 1.4790E-02 -1.7147E-03 1.8067E-03 6.1983E-04
|
|
3 6 4.000E+02 1.2130E-02 1.5907E-02 1.4790E-02 -2.2008E-04 -7.9022E-04 1.8422E-03
|
|
3 7 4.000E+02 1.1122E-02 1.6915E-02 1.4790E-02 8.8695E-04 1.9475E-03 1.5268E-03
|
|
3 8 4.000E+02 1.4975E-02 1.3062E-02 1.4790E-02 -2.6587E-03 1.5395E-03 -2.2930E-03
|
|
3 9 4.000E+02 1.5958E-02 1.2079E-02 1.4790E-02 1.7718E-03 -3.4870E-03 7.6621E-04
|
|
3 1 5.000E+02 1.1249E-02 9.1934E-03 1.0973E-02 -2.5981E-04 -6.3769E-04 -5.7235E-05
|
|
3 2 5.000E+02 9.7880E-03 1.0655E-02 1.0973E-02 -7.1442E-04 6.8970E-04 1.6327E-05
|
|
3 3 5.000E+02 9.6266E-03 1.0816E-02 1.0973E-02 9.7423E-04 -5.2009E-05 4.0908E-05
|
|
3 4 5.000E+02 1.7449E-02 1.7092E-02 1.8234E-02 2.4111E-03 -1.2736E-03 -3.0654E-03
|
|
3 5 5.000E+02 1.9444E-02 1.5098E-02 1.8234E-02 -2.1356E-03 2.2493E-03 7.6602E-04
|
|
3 6 5.000E+02 1.4919E-02 1.9623E-02 1.8234E-02 -2.7549E-04 -9.7569E-04 2.2993E-03
|
|
3 7 5.000E+02 1.3659E-02 2.0882E-02 1.8234E-02 1.1090E-03 2.4223E-03 1.9050E-03
|
|
3 8 5.000E+02 1.8462E-02 1.6080E-02 1.8234E-02 -3.3158E-03 1.9274E-03 -2.8540E-03
|
|
3 9 5.000E+02 1.9691E-02 1.4850E-02 1.8234E-02 2.2069E-03 -4.3498E-03 9.4904E-04
|
|
3 1 6.000E+02 1.3403E-02 1.0936E-02 1.3072E-02 -3.1176E-04 -7.6524E-04 -6.8372E-05
|
|
3 2 6.000E+02 1.1650E-02 1.2690E-02 1.3072E-02 -8.5722E-04 8.2739E-04 1.9448E-05
|
|
3 3 6.000E+02 1.1456E-02 1.2883E-02 1.3072E-02 1.1690E-03 -6.2150E-05 4.8924E-05
|
|
3 4 6.000E+02 2.0767E-02 2.0343E-02 2.1710E-02 2.8896E-03 -1.5299E-03 -3.6725E-03
|
|
3 5 6.000E+02 2.3161E-02 1.7949E-02 2.1710E-02 -2.5588E-03 2.6948E-03 9.1486E-04
|
|
3 6 6.000E+02 1.7737E-02 2.3373E-02 2.1710E-02 -3.3082E-04 -1.1649E-03 2.7576E-03
|
|
3 7 6.000E+02 1.6226E-02 2.4884E-02 2.1710E-02 1.3309E-03 2.9008E-03 2.2843E-03
|
|
3 8 6.000E+02 2.1982E-02 1.9128E-02 2.1710E-02 -3.9753E-03 2.3145E-03 -3.4189E-03
|
|
3 9 6.000E+02 2.3457E-02 1.7652E-02 2.1710E-02 2.6444E-03 -5.2153E-03 1.1345E-03
|
|
3 1 7.000E+02 1.5568E-02 1.2690E-02 1.5181E-02 -3.6372E-04 -8.9278E-04 -7.9598E-05
|
|
3 2 7.000E+02 1.3522E-02 1.4735E-02 1.5181E-02 -1.0001E-03 9.6515E-04 2.2611E-05
|
|
3 3 7.000E+02 1.3296E-02 1.4961E-02 1.5181E-02 1.3638E-03 -7.2365E-05 5.6987E-05
|
|
3 4 7.000E+02 2.4104E-02 2.3613E-02 2.5205E-02 3.3692E-03 -1.7857E-03 -4.2813E-03
|
|
3 5 7.000E+02 2.6897E-02 2.0819E-02 2.5205E-02 -2.9831E-03 3.1415E-03 1.0650E-03
|
|
3 6 7.000E+02 2.0574E-02 2.7143E-02 2.5205E-02 -3.8610E-04 -1.3558E-03 3.2164E-03
|
|
3 7 7.000E+02 1.8810E-02 2.8907E-02 2.5205E-02 1.5529E-03 3.3810E-03 2.6642E-03
|
|
3 8 7.000E+02 2.5522E-02 2.2195E-02 2.5205E-02 -4.6359E-03 2.7012E-03 -3.9854E-03
|
|
3 9 7.000E+02 2.7244E-02 2.0473E-02 2.5205E-02 3.0830E-03 -6.0822E-03 1.3212E-03
|
|
3 1 8.000E+02 1.7740E-02 1.4451E-02 1.7297E-02 -4.1568E-04 -1.0203E-03 -9.0868E-05
|
|
3 2 8.000E+02 1.5402E-02 1.6788E-02 1.7297E-02 -1.1429E-03 1.1029E-03 2.5794E-05
|
|
3 3 8.000E+02 1.5144E-02 1.7046E-02 1.7297E-02 1.5586E-03 -8.2619E-05 6.5074E-05
|
|
3 4 8.000E+02 2.7455E-02 2.6895E-02 2.8714E-02 3.8494E-03 -2.0414E-03 -4.8910E-03
|
|
3 5 8.000E+02 3.0647E-02 2.3702E-02 2.8714E-02 -3.4080E-03 3.5889E-03 1.2157E-03
|
|
3 6 8.000E+02 2.3422E-02 3.0927E-02 2.8714E-02 -4.4135E-04 -1.5475E-03 3.6753E-03
|
|
3 7 8.000E+02 2.1407E-02 3.2943E-02 2.8714E-02 1.7748E-03 3.8621E-03 3.0443E-03
|
|
3 8 8.000E+02 2.9075E-02 2.5275E-02 2.8714E-02 -5.2970E-03 3.0876E-03 -4.5529E-03
|
|
3 9 8.000E+02 3.1043E-02 2.3307E-02 2.8714E-02 3.5222E-03 -6.9497E-03 1.5086E-03
|
|
3 1 9.000E+02 1.9916E-02 1.6216E-02 1.9418E-02 -4.6763E-04 -1.1479E-03 -1.0216E-04
|
|
3 2 9.000E+02 1.7287E-02 1.8846E-02 1.9418E-02 -1.2858E-03 1.2408E-03 2.8990E-05
|
|
3 3 9.000E+02 1.6996E-02 1.9137E-02 1.9418E-02 1.7534E-03 -9.2893E-05 7.3175E-05
|
|
3 4 9.000E+02 3.0815E-02 3.0185E-02 3.2231E-02 4.3298E-03 -2.2969E-03 -5.5013E-03
|
|
3 5 9.000E+02 3.4406E-02 2.6594E-02 3.2231E-02 -3.8333E-03 4.0367E-03 1.3668E-03
|
|
3 6 9.000E+02 2.6279E-02 3.4721E-02 3.2231E-02 -4.9657E-04 -1.7398E-03 4.1345E-03
|
|
3 7 9.000E+02 2.4011E-02 3.6988E-02 3.2231E-02 1.9967E-03 4.3437E-03 3.4245E-03
|
|
3 8 9.000E+02 3.2637E-02 2.8363E-02 3.2231E-02 -5.9584E-03 3.4739E-03 -5.1209E-03
|
|
3 9 9.000E+02 3.4851E-02 2.6149E-02 3.2231E-02 3.9617E-03 -7.8176E-03 1.6963E-03
|
|
3 1 1.000E+03 2.2097E-02 1.7985E-02 2.1543E-02 -5.1959E-04 -1.2754E-03 -1.1347E-04
|
|
3 2 1.000E+03 1.9175E-02 2.0907E-02 2.1543E-02 -1.4286E-03 1.3786E-03 3.2192E-05
|
|
3 3 1.000E+03 1.8852E-02 2.1230E-02 2.1543E-02 1.9482E-03 -1.0318E-04 8.1283E-05
|
|
3 4 1.000E+03 3.4181E-02 3.3482E-02 3.5755E-02 4.8105E-03 -2.5523E-03 -6.1118E-03
|
|
3 5 1.000E+03 3.8171E-02 2.9491E-02 3.5755E-02 -4.2587E-03 4.4846E-03 1.5181E-03
|
|
3 6 1.000E+03 2.9142E-02 3.8521E-02 3.5755E-02 -5.5179E-04 -1.9324E-03 4.5937E-03
|
|
3 7 1.000E+03 2.6623E-02 4.1040E-02 3.5755E-02 2.2186E-03 4.8256E-03 3.8048E-03
|
|
3 8 1.000E+03 3.6206E-02 3.1457E-02 3.5755E-02 -6.6199E-03 3.8601E-03 -5.6891E-03
|
|
3 9 1.000E+03 3.8666E-02 2.8997E-02 3.5755E-02 4.4014E-03 -8.6856E-03 1.8842E-03
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
3 1 1.000E+02 1.2885E+01 1.3175E+01 1.2642E+01 1.2054E-02 -3.6686E-03 2.3495E-01
|
|
3 2 1.000E+02 1.3093E+01 1.2967E+01 1.2642E+01 1.0851E-01 -1.9378E-01 -1.1140E-01
|
|
3 3 1.000E+02 1.3113E+01 1.2948E+01 1.2642E+01 -1.2056E-01 1.9745E-01 -1.2356E-01
|
|
3 4 1.000E+02 1.9119E+01 2.2709E+01 2.0265E+01 -3.0514E+00 -1.0473E+00 4.9841E+00
|
|
3 5 1.000E+02 1.9116E+01 2.2712E+01 2.0265E+01 3.1154E+00 -3.7704E+00 -3.4118E+00
|
|
3 6 1.000E+02 2.4507E+01 1.7321E+01 2.0265E+01 -6.3960E-02 4.8176E+00 -1.5723E+00
|
|
3 7 1.000E+02 2.4513E+01 1.7315E+01 2.0265E+01 -4.7950E-03 -4.8389E+00 -1.5669E+00
|
|
3 8 1.000E+02 1.9056E+01 2.2772E+01 2.0265E+01 3.0847E+00 1.0477E+00 4.9628E+00
|
|
3 9 1.000E+02 1.9172E+01 2.2655E+01 2.0265E+01 -3.0799E+00 3.7913E+00 -3.3958E+00
|
|
3 1 2.000E+02 1.3765E+01 1.3962E+01 1.3479E+01 8.7046E-03 -7.0494E-03 2.2301E-01
|
|
3 2 2.000E+02 1.3906E+01 1.3821E+01 1.3479E+01 7.2701E-02 -1.8026E-01 -1.0394E-01
|
|
3 3 2.000E+02 1.3920E+01 1.3807E+01 1.3479E+01 -8.1405E-02 1.8730E-01 -1.1907E-01
|
|
3 4 2.000E+02 2.1046E+01 2.4452E+01 2.2162E+01 -2.7492E+00 -1.0704E+00 4.4863E+00
|
|
3 5 2.000E+02 2.1183E+01 2.4315E+01 2.2162E+01 2.8679E+00 -3.3491E+00 -3.1836E+00
|
|
3 6 2.000E+02 2.6018E+01 1.9481E+01 2.2162E+01 -1.1868E-01 4.4195E+00 -1.3027E+00
|
|
3 7 2.000E+02 2.6017E+01 1.9482E+01 2.2162E+01 7.3416E-02 -4.4298E+00 -1.3145E+00
|
|
3 8 2.000E+02 2.1008E+01 2.4491E+01 2.2162E+01 2.7724E+00 1.0842E+00 4.4805E+00
|
|
3 9 2.000E+02 2.1224E+01 2.4275E+01 2.2162E+01 -2.8458E+00 3.3456E+00 -3.1660E+00
|
|
3 1 3.000E+02 1.5165E+01 1.5311E+01 1.4884E+01 7.4134E-03 -7.3167E-03 1.9911E-01
|
|
3 2 3.000E+02 1.5268E+01 1.5208E+01 1.4884E+01 5.1780E-02 -1.6024E-01 -9.2567E-02
|
|
3 3 3.000E+02 1.5280E+01 1.5196E+01 1.4884E+01 -5.9193E-02 1.6756E-01 -1.0654E-01
|
|
3 4 3.000E+02 2.4047E+01 2.7083E+01 2.5054E+01 -2.3682E+00 -9.9641E-01 3.8605E+00
|
|
3 5 3.000E+02 2.4243E+01 2.6887E+01 2.5054E+01 2.5123E+00 -2.8521E+00 -2.8078E+00
|
|
3 6 3.000E+02 2.8405E+01 2.2725E+01 2.5054E+01 -1.4413E-01 3.8486E+00 -1.0527E+00
|
|
3 7 3.000E+02 2.8403E+01 2.2728E+01 2.5054E+01 1.0692E-01 -3.8564E+00 -1.0720E+00
|
|
3 8 3.000E+02 2.4016E+01 2.7114E+01 2.5054E+01 2.3876E+00 1.0164E+00 3.8611E+00
|
|
3 9 3.000E+02 2.4277E+01 2.6853E+01 2.5054E+01 -2.4945E+00 2.8400E+00 -2.7891E+00
|
|
3 1 4.000E+02 1.6993E+01 1.7109E+01 1.6737E+01 6.7622E-03 -6.9393E-03 1.7365E-01
|
|
3 2 4.000E+02 1.7074E+01 1.7028E+01 1.6737E+01 3.9586E-02 -1.3928E-01 -8.0529E-02
|
|
3 3 4.000E+02 1.7085E+01 1.7016E+01 1.6737E+01 -4.6348E-02 1.4622E-01 -9.3116E-02
|
|
3 4 4.000E+02 2.7708E+01 3.0348E+01 2.8587E+01 -2.0212E+00 -8.8619E-01 3.2923E+00
|
|
3 5 4.000E+02 2.7912E+01 3.0144E+01 2.8587E+01 2.1655E+00 -2.4184E+00 -2.4285E+00
|
|
3 6 4.000E+02 3.1465E+01 2.6591E+01 2.8587E+01 -1.4430E-01 3.3046E+00 -8.6377E-01
|
|
3 7 4.000E+02 3.1463E+01 2.6594E+01 2.8587E+01 1.1177E-01 -3.3115E+00 -8.8593E-01
|
|
3 8 4.000E+02 2.7680E+01 3.0376E+01 2.8587E+01 2.0382E+00 9.0843E-01 3.2959E+00
|
|
3 9 4.000E+02 2.7941E+01 3.0115E+01 2.8587E+01 -2.1500E+00 2.4031E+00 -2.4099E+00
|
|
3 1 5.000E+02 1.9128E+01 1.9224E+01 1.8900E+01 6.1873E-03 -6.3601E-03 1.5122E-01
|
|
3 2 5.000E+02 1.9195E+01 1.9157E+01 1.8900E+01 3.1856E-02 -1.2098E-01 -6.9972E-02
|
|
3 3 5.000E+02 1.9205E+01 1.9147E+01 1.8900E+01 -3.8043E-02 1.2734E-01 -8.1252E-02
|
|
3 4 5.000E+02 3.1796E+01 3.4090E+01 3.2562E+01 -1.7374E+00 -7.7949E-01 2.8287E+00
|
|
3 5 5.000E+02 3.1989E+01 3.3897E+01 3.2562E+01 1.8723E+00 -2.0712E+00 -2.1038E+00
|
|
3 6 5.000E+02 3.5044E+01 3.0842E+01 3.2562E+01 -1.3489E-01 2.8507E+00 -7.2497E-01
|
|
3 7 5.000E+02 3.5042E+01 3.0843E+01 3.2562E+01 1.0609E-01 -2.8570E+00 -7.4729E-01
|
|
3 8 5.000E+02 3.1771E+01 3.4114E+01 3.2562E+01 1.7525E+00 8.0170E-01 2.8335E+00
|
|
3 9 5.000E+02 3.2015E+01 3.3871E+01 3.2562E+01 -1.8586E+00 2.0553E+00 -2.0862E+00
|
|
3 1 6.000E+02 2.1473E+01 2.1555E+01 2.1270E+01 5.6373E-03 -5.7632E-03 1.3267E-01
|
|
3 2 6.000E+02 2.1530E+01 2.1498E+01 2.1270E+01 2.6591E-02 -1.0595E-01 -6.1280E-02
|
|
3 3 6.000E+02 2.1539E+01 2.1489E+01 2.1270E+01 -3.2228E-02 1.1171E-01 -7.1393E-02
|
|
3 4 6.000E+02 3.6167E+01 3.8177E+01 3.6839E+01 -1.5119E+00 -6.8771E-01 2.4608E+00
|
|
3 5 6.000E+02 3.6345E+01 3.8000E+01 3.6839E+01 1.6351E+00 -1.7984E+00 -1.8393E+00
|
|
3 6 6.000E+02 3.9004E+01 3.5340E+01 3.6839E+01 -1.2324E-01 2.4861E+00 -6.2142E-01
|
|
3 7 6.000E+02 3.9003E+01 3.5342E+01 3.6839E+01 9.7586E-02 -2.4917E+00 -6.4276E-01
|
|
3 8 6.000E+02 3.6146E+01 3.8199E+01 3.6839E+01 1.5253E+00 7.0886E-01 2.4659E+00
|
|
3 9 6.000E+02 3.6368E+01 3.7977E+01 3.6839E+01 -1.6229E+00 1.7829E+00 -1.8231E+00
|
|
3 1 7.000E+02 2.3963E+01 2.4034E+01 2.3782E+01 5.1327E-03 -5.2166E-03 1.1755E-01
|
|
3 2 7.000E+02 2.4012E+01 2.3985E+01 2.3782E+01 2.2798E-02 -9.3753E-02 -5.4225E-02
|
|
3 3 7.000E+02 2.4020E+01 2.3976E+01 2.3782E+01 -2.7931E-02 9.8969E-02 -6.3328E-02
|
|
3 4 7.000E+02 4.0733E+01 4.2512E+01 4.1328E+01 -1.3324E+00 -6.1142E-01 2.1682E+00
|
|
3 5 7.000E+02 4.0895E+01 4.2350E+01 4.1328E+01 1.4444E+00 -1.5827E+00 -1.6260E+00
|
|
3 6 7.000E+02 4.3239E+01 4.0006E+01 4.1328E+01 -1.1198E-01 2.1941E+00 -5.4222E-01
|
|
3 7 7.000E+02 4.3238E+01 4.0007E+01 4.1328E+01 8.8981E-02 -2.1992E+00 -5.6221E-01
|
|
3 8 7.000E+02 4.0714E+01 4.2531E+01 4.1328E+01 1.3444E+00 6.3117E-01 2.1733E+00
|
|
3 9 7.000E+02 4.0916E+01 4.2329E+01 4.1328E+01 -1.4334E+00 1.5680E+00 -1.6111E+00
|
|
3 1 8.000E+02 2.6553E+01 2.6616E+01 2.6391E+01 4.6842E-03 -4.7372E-03 1.0520E-01
|
|
3 2 8.000E+02 2.6597E+01 2.6573E+01 2.6391E+01 1.9944E-02 -8.3819E-02 -4.8478E-02
|
|
3 3 8.000E+02 2.6605E+01 2.6565E+01 2.6391E+01 -2.4628E-02 8.8556E-02 -5.6718E-02
|
|
3 4 8.000E+02 4.5434E+01 4.7025E+01 4.5967E+01 -1.1880E+00 -5.4837E-01 1.9329E+00
|
|
3 5 8.000E+02 4.5582E+01 4.6877E+01 4.5967E+01 1.2899E+00 -1.4097E+00 -1.4527E+00
|
|
3 6 8.000E+02 4.7672E+01 4.4787E+01 4.5967E+01 -1.0190E-01 1.9581E+00 -4.8014E-01
|
|
3 7 8.000E+02 4.7671E+01 4.4788E+01 4.5967E+01 8.1129E-02 -1.9628E+00 -4.9869E-01
|
|
3 8 8.000E+02 4.5417E+01 4.7042E+01 4.5967E+01 1.1988E+00 5.6669E-01 1.9378E+00
|
|
3 9 8.000E+02 4.5600E+01 4.6858E+01 4.5967E+01 -1.2799E+00 1.3961E+00 -1.4391E+00
|
|
3 1 9.000E+02 2.9217E+01 2.9274E+01 2.9070E+01 4.2917E-03 -4.3232E-03 9.5003E-02
|
|
3 2 9.000E+02 2.9256E+01 2.9235E+01 2.9070E+01 1.7721E-02 -7.5645E-02 -4.3749E-02
|
|
3 3 9.000E+02 2.9263E+01 2.9228E+01 2.9070E+01 -2.2013E-02 7.9969E-02 -5.1254E-02
|
|
3 4 9.000E+02 5.0233E+01 5.1668E+01 5.0714E+01 -1.0700E+00 -4.9600E-01 1.7408E+00
|
|
3 5 9.000E+02 5.0368E+01 5.1533E+01 5.0714E+01 1.1631E+00 -1.2690E+00 -1.3105E+00
|
|
3 6 9.000E+02 5.2251E+01 4.9650E+01 5.0714E+01 -9.3094E-02 1.7650E+00 -4.3037E-01
|
|
3 7 9.000E+02 5.2250E+01 4.9651E+01 5.0714E+01 7.4214E-02 -1.7692E+00 -4.4757E-01
|
|
3 8 9.000E+02 5.0217E+01 5.1685E+01 5.0714E+01 1.0799E+00 5.1295E-01 1.7455E+00
|
|
3 9 9.000E+02 5.0385E+01 5.1517E+01 5.0714E+01 -1.1541E+00 1.2563E+00 -1.2979E+00
|
|
3 1 1.000E+03 3.1935E+01 3.1986E+01 3.1800E+01 3.9500E-03 -3.9666E-03 8.6499E-02
|
|
3 2 1.000E+03 3.1970E+01 3.1951E+01 3.1800E+01 1.5943E-02 -6.8839E-02 -3.9811E-02
|
|
3 3 1.000E+03 3.1977E+01 3.1945E+01 3.1800E+01 -1.9893E-02 7.2805E-02 -4.6688E-02
|
|
3 4 1.000E+03 5.5104E+01 5.6410E+01 5.5542E+01 -9.7239E-01 -4.5210E-01 1.5818E+00
|
|
3 5 1.000E+03 5.5228E+01 5.6286E+01 5.5542E+01 1.0579E+00 -1.1526E+00 -1.1921E+00
|
|
3 6 1.000E+03 5.6939E+01 5.4575E+01 5.5542E+01 -8.5472E-02 1.6047E+00 -3.8969E-01
|
|
3 7 1.000E+03 5.6939E+01 5.4576E+01 5.5542E+01 6.8195E-02 -1.6086E+00 -4.0565E-01
|
|
3 8 1.000E+03 5.5089E+01 5.6425E+01 5.5542E+01 9.8141E-01 4.6782E-01 1.5863E+00
|
|
3 9 1.000E+03 5.5244E+01 5.6271E+01 5.5542E+01 -1.0496E+00 1.1408E+00 -1.1806E+00
|
|
gij with channel width= 2:
|
|
iatom,iwchan,igqpt2(i),gij error= 10 2 20 20 20 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
2 1 1.000E+02 3.0661E-03 2.6342E-03 2.9961E-03 -5.3022E-05 -1.2822E-04 -1.8702E-05
|
|
2 2 1.000E+02 2.7589E-03 2.9414E-03 2.9961E-03 -1.5074E-04 1.4464E-04 6.9708E-06
|
|
2 3 1.000E+02 2.7254E-03 2.9749E-03 2.9961E-03 2.0376E-04 -1.6412E-05 1.1732E-05
|
|
2 4 1.000E+02 5.0723E-03 4.8893E-03 5.1852E-03 6.0302E-04 -2.3605E-04 -8.1188E-04
|
|
2 5 1.000E+02 5.4960E-03 4.4655E-03 5.1852E-03 -5.3928E-04 6.0934E-04 2.6927E-04
|
|
2 6 1.000E+02 4.3740E-03 5.5875E-03 5.1852E-03 -6.3741E-05 -3.7329E-04 5.4261E-04
|
|
2 7 1.000E+02 4.1214E-03 5.8401E-03 5.1852E-03 2.3651E-04 6.6532E-04 4.6132E-04
|
|
2 8 1.000E+02 5.2792E-03 4.6824E-03 5.1852E-03 -7.8671E-04 3.6873E-04 -7.6711E-04
|
|
2 9 1.000E+02 5.5417E-03 4.4198E-03 5.1852E-03 5.5019E-04 -1.0340E-03 3.0578E-04
|
|
2 1 2.000E+02 4.9752E-03 4.1502E-03 4.8419E-03 -1.0474E-04 -2.5552E-04 -2.6182E-05
|
|
2 2 2.000E+02 4.3889E-03 4.7365E-03 4.8419E-03 -2.8631E-04 2.7893E-04 8.1044E-06
|
|
2 3 2.000E+02 4.3240E-03 4.8014E-03 4.8419E-03 3.9105E-04 -2.3410E-05 1.8078E-05
|
|
2 4 2.000E+02 7.8563E-03 7.6635E-03 8.1282E-03 1.0075E-03 -4.9577E-04 -1.2976E-03
|
|
2 5 2.000E+02 8.6554E-03 6.8644E-03 8.1282E-03 -8.9836E-04 9.5578E-04 3.5523E-04
|
|
2 6 2.000E+02 6.7680E-03 8.7519E-03 8.1282E-03 -1.0912E-04 -4.6001E-04 9.4240E-04
|
|
2 7 2.000E+02 6.2653E-03 9.2545E-03 8.1282E-03 4.4580E-04 1.0403E-03 7.8603E-04
|
|
2 8 2.000E+02 8.2613E-03 7.2585E-03 8.1282E-03 -1.3709E-03 7.5626E-04 -1.2139E-03
|
|
2 9 2.000E+02 8.7531E-03 6.7667E-03 8.1282E-03 9.2511E-04 -1.7966E-03 4.2784E-04
|
|
2 1 3.000E+02 7.0331E-03 5.8006E-03 6.8303E-03 -1.5698E-04 -3.8331E-04 -3.5758E-05
|
|
2 2 3.000E+02 6.1573E-03 6.6764E-03 6.8303E-03 -4.2750E-04 4.1549E-04 1.0498E-05
|
|
2 3 3.000E+02 6.0602E-03 6.7736E-03 6.8303E-03 5.8447E-04 -3.2181E-05 2.5261E-05
|
|
2 4 3.000E+02 1.0966E-02 1.0731E-02 1.1391E-02 1.4621E-03 -7.5797E-04 -1.8660E-03
|
|
2 5 3.000E+02 1.2162E-02 9.5352E-03 1.1391E-02 -1.2990E-03 1.3717E-03 4.8020E-04
|
|
2 6 3.000E+02 9.4177E-03 1.2280E-02 1.1391E-02 -1.6303E-04 -6.1370E-04 1.3858E-03
|
|
2 7 3.000E+02 8.6638E-03 1.3034E-02 1.1391E-02 6.6721E-04 1.4839E-03 1.1516E-03
|
|
2 8 3.000E+02 1.1573E-02 1.0125E-02 1.1391E-02 -2.0068E-03 1.1484E-03 -1.7408E-03
|
|
2 9 3.000E+02 1.2310E-02 9.3880E-03 1.1391E-02 1.3396E-03 -2.6323E-03 5.8916E-04
|
|
2 1 4.000E+02 9.1492E-03 7.5072E-03 8.8772E-03 -2.0926E-04 -5.1112E-04 -4.6309E-05
|
|
2 2 4.000E+02 7.9824E-03 8.6739E-03 8.8772E-03 -5.6950E-04 5.5288E-04 1.3355E-05
|
|
2 3 4.000E+02 7.8529E-03 8.8034E-03 8.8772E-03 7.7876E-04 -4.1758E-05 3.2955E-05
|
|
2 4 4.000E+02 1.4200E-02 1.3908E-02 1.4773E-02 1.9320E-03 -1.0171E-03 -2.4595E-03
|
|
2 5 4.000E+02 1.5795E-02 1.2313E-02 1.4773E-02 -1.7141E-03 1.8075E-03 6.2043E-04
|
|
2 6 4.000E+02 1.2166E-02 1.5941E-02 1.4773E-02 -2.1789E-04 -7.9046E-04 1.8390E-03
|
|
2 7 4.000E+02 1.1161E-02 1.6947E-02 1.4773E-02 8.8988E-04 1.9507E-03 1.5269E-03
|
|
2 8 4.000E+02 1.5009E-02 1.3099E-02 1.4773E-02 -2.6582E-03 1.5376E-03 -2.2927E-03
|
|
2 9 4.000E+02 1.5992E-02 1.2116E-02 1.4773E-02 1.7683E-03 -3.4883E-03 7.6577E-04
|
|
2 1 5.000E+02 1.1295E-02 9.2430E-03 1.0954E-02 -2.6156E-04 -6.3892E-04 -5.7271E-05
|
|
2 2 5.000E+02 9.8369E-03 1.0701E-02 1.0954E-02 -7.1170E-04 6.9060E-04 1.6405E-05
|
|
2 3 5.000E+02 9.6750E-03 1.0863E-02 1.0954E-02 9.7326E-04 -5.1679E-05 4.0866E-05
|
|
2 4 5.000E+02 1.7493E-02 1.7137E-02 1.8213E-02 2.4075E-03 -1.2744E-03 -3.0621E-03
|
|
2 5 5.000E+02 1.9488E-02 1.5143E-02 1.8213E-02 -2.1348E-03 2.2503E-03 7.6677E-04
|
|
2 6 5.000E+02 1.4965E-02 1.9666E-02 1.8213E-02 -2.7275E-04 -9.7598E-04 2.2954E-03
|
|
2 7 5.000E+02 1.3708E-02 2.0923E-02 1.8213E-02 1.1126E-03 2.4263E-03 1.9052E-03
|
|
2 8 5.000E+02 1.8504E-02 1.6127E-02 1.8213E-02 -3.3152E-03 1.9250E-03 -2.8536E-03
|
|
2 9 5.000E+02 1.9734E-02 1.4897E-02 1.8213E-02 2.2026E-03 -4.3513E-03 9.4849E-04
|
|
2 1 6.000E+02 1.3458E-02 1.0996E-02 1.3049E-02 -3.1386E-04 -7.6671E-04 -6.8416E-05
|
|
2 2 6.000E+02 1.1708E-02 1.2745E-02 1.3049E-02 -8.5396E-04 8.2847E-04 1.9542E-05
|
|
2 3 6.000E+02 1.1514E-02 1.2940E-02 1.3049E-02 1.1678E-03 -6.1754E-05 4.8874E-05
|
|
2 4 6.000E+02 2.0820E-02 2.0397E-02 2.1685E-02 2.8854E-03 -1.5308E-03 -3.6686E-03
|
|
2 5 6.000E+02 2.3213E-02 1.8003E-02 2.1685E-02 -2.5578E-03 2.6960E-03 9.1576E-04
|
|
2 6 6.000E+02 1.7792E-02 2.3425E-02 2.1685E-02 -3.2753E-04 -1.1652E-03 2.7528E-03
|
|
2 7 6.000E+02 1.6284E-02 2.4933E-02 2.1685E-02 1.3353E-03 2.9056E-03 2.2845E-03
|
|
2 8 6.000E+02 2.2032E-02 1.9184E-02 2.1685E-02 -3.9745E-03 2.3117E-03 -3.4184E-03
|
|
2 9 6.000E+02 2.3508E-02 1.7708E-02 2.1685E-02 2.6392E-03 -5.2172E-03 1.1339E-03
|
|
2 1 7.000E+02 1.5632E-02 1.2759E-02 1.5154E-02 -3.6616E-04 -8.9451E-04 -7.9648E-05
|
|
2 2 7.000E+02 1.3591E-02 1.4800E-02 1.5154E-02 -9.9625E-04 9.6641E-04 2.2720E-05
|
|
2 3 7.000E+02 1.3364E-02 1.5027E-02 1.5154E-02 1.3624E-03 -7.1903E-05 5.6928E-05
|
|
2 4 7.000E+02 2.4166E-02 2.3676E-02 2.5176E-02 3.3643E-03 -1.7868E-03 -4.2768E-03
|
|
2 5 7.000E+02 2.6959E-02 2.0883E-02 2.5176E-02 -2.9820E-03 3.1430E-03 1.0660E-03
|
|
2 6 7.000E+02 2.0638E-02 2.7204E-02 2.5176E-02 -3.8226E-04 -1.3562E-03 3.2108E-03
|
|
2 7 7.000E+02 1.8878E-02 2.8963E-02 2.5176E-02 1.5580E-03 3.3866E-03 2.6644E-03
|
|
2 8 7.000E+02 2.5581E-02 2.2261E-02 2.5176E-02 -4.6350E-03 2.6978E-03 -3.9849E-03
|
|
2 9 7.000E+02 2.7303E-02 2.0538E-02 2.5176E-02 3.0770E-03 -6.0844E-03 1.3205E-03
|
|
2 1 8.000E+02 1.7813E-02 1.4530E-02 1.7266E-02 -4.1847E-04 -1.0223E-03 -9.0926E-05
|
|
2 2 8.000E+02 1.5480E-02 1.6863E-02 1.7266E-02 -1.1385E-03 1.1044E-03 2.5919E-05
|
|
2 3 8.000E+02 1.5221E-02 1.7122E-02 1.7266E-02 1.5570E-03 -8.2091E-05 6.5007E-05
|
|
2 4 8.000E+02 2.7525E-02 2.6967E-02 2.8681E-02 3.8437E-03 -2.0426E-03 -4.8859E-03
|
|
2 5 8.000E+02 3.0718E-02 2.3774E-02 2.8681E-02 -3.4068E-03 3.5906E-03 1.2169E-03
|
|
2 6 8.000E+02 2.3495E-02 3.0997E-02 2.8681E-02 -4.3696E-04 -1.5480E-03 3.6690E-03
|
|
2 7 8.000E+02 2.1485E-02 3.3008E-02 2.8681E-02 1.7806E-03 3.8685E-03 3.0446E-03
|
|
2 8 8.000E+02 2.9143E-02 2.5349E-02 2.8681E-02 -5.2959E-03 3.0838E-03 -4.5523E-03
|
|
2 9 8.000E+02 3.1111E-02 2.3381E-02 2.8681E-02 3.5153E-03 -6.9522E-03 1.5077E-03
|
|
2 1 9.000E+02 1.9999E-02 1.6306E-02 1.9384E-02 -4.7078E-04 -1.1501E-03 -1.0223E-04
|
|
2 2 9.000E+02 1.7374E-02 1.8930E-02 1.9384E-02 -1.2809E-03 1.2424E-03 2.9130E-05
|
|
2 3 9.000E+02 1.7083E-02 1.9221E-02 1.9384E-02 1.7516E-03 -9.2299E-05 7.3099E-05
|
|
2 4 9.000E+02 3.0894E-02 3.0266E-02 3.2194E-02 4.3235E-03 -2.2982E-03 -5.4954E-03
|
|
2 5 9.000E+02 3.4485E-02 2.6675E-02 3.2194E-02 -3.8318E-03 4.0386E-03 1.3681E-03
|
|
2 6 9.000E+02 2.6361E-02 3.4799E-02 3.2194E-02 -4.9163E-04 -1.7403E-03 4.1273E-03
|
|
2 7 9.000E+02 2.4099E-02 3.7061E-02 3.2194E-02 2.0033E-03 4.3508E-03 3.4248E-03
|
|
2 8 9.000E+02 3.2713E-02 2.8447E-02 3.2194E-02 -5.9572E-03 3.4696E-03 -5.1201E-03
|
|
2 9 9.000E+02 3.4928E-02 2.6232E-02 3.2194E-02 3.9539E-03 -7.8204E-03 1.6953E-03
|
|
2 1 1.000E+03 2.2188E-02 1.8085E-02 2.1505E-02 -5.2308E-04 -1.2779E-03 -1.1355E-04
|
|
2 2 1.000E+03 1.9272E-02 2.1000E-02 2.1505E-02 -1.4232E-03 1.3804E-03 3.2348E-05
|
|
2 3 1.000E+03 1.8949E-02 2.1324E-02 2.1505E-02 1.9462E-03 -1.0252E-04 8.1199E-05
|
|
2 4 1.000E+03 3.4269E-02 3.3572E-02 3.5714E-02 4.8034E-03 -2.5538E-03 -6.1053E-03
|
|
2 5 1.000E+03 3.8259E-02 2.9582E-02 3.5714E-02 -4.2571E-03 4.4867E-03 1.5196E-03
|
|
2 6 1.000E+03 2.9233E-02 3.8607E-02 3.5714E-02 -5.4630E-04 -1.9329E-03 4.5857E-03
|
|
2 7 1.000E+03 2.6720E-02 4.1121E-02 3.5714E-02 2.2259E-03 4.8335E-03 3.8052E-03
|
|
2 8 1.000E+03 3.6290E-02 3.1551E-02 3.5714E-02 -6.6186E-03 3.8553E-03 -5.6883E-03
|
|
2 9 1.000E+03 3.8751E-02 2.9090E-02 3.5714E-02 4.3928E-03 -8.6888E-03 1.8831E-03
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
2 1 1.000E+02 1.2885E+01 1.3175E+01 1.2642E+01 1.2051E-02 -3.6650E-03 2.3497E-01
|
|
2 2 1.000E+02 1.3093E+01 1.2968E+01 1.2642E+01 1.0848E-01 -1.9378E-01 -1.1136E-01
|
|
2 3 1.000E+02 1.3113E+01 1.2948E+01 1.2642E+01 -1.2053E-01 1.9745E-01 -1.2361E-01
|
|
2 4 1.000E+02 1.9119E+01 2.2709E+01 2.0265E+01 -3.0513E+00 -1.0472E+00 4.9841E+00
|
|
2 5 1.000E+02 1.9116E+01 2.2712E+01 2.0265E+01 3.1152E+00 -3.7705E+00 -3.4119E+00
|
|
2 6 1.000E+02 2.4507E+01 1.7321E+01 2.0265E+01 -6.3889E-02 4.8177E+00 -1.5722E+00
|
|
2 7 1.000E+02 2.4513E+01 1.7315E+01 2.0265E+01 -4.8679E-03 -4.8390E+00 -1.5671E+00
|
|
2 8 1.000E+02 1.9056E+01 2.2772E+01 2.0265E+01 3.0847E+00 1.0477E+00 4.9627E+00
|
|
2 9 1.000E+02 1.9173E+01 2.2655E+01 2.0265E+01 -3.0798E+00 3.7913E+00 -3.3956E+00
|
|
2 1 2.000E+02 1.3765E+01 1.3962E+01 1.3479E+01 8.6957E-03 -7.0489E-03 2.2302E-01
|
|
2 2 2.000E+02 1.3906E+01 1.3821E+01 1.3479E+01 7.2685E-02 -1.8025E-01 -1.0390E-01
|
|
2 3 2.000E+02 1.3920E+01 1.3807E+01 1.3479E+01 -8.1381E-02 1.8730E-01 -1.1912E-01
|
|
2 4 2.000E+02 2.1047E+01 2.4452E+01 2.2162E+01 -2.7491E+00 -1.0703E+00 4.4863E+00
|
|
2 5 2.000E+02 2.1184E+01 2.4315E+01 2.2162E+01 2.8678E+00 -3.3492E+00 -3.1837E+00
|
|
2 6 2.000E+02 2.6018E+01 1.9481E+01 2.2162E+01 -1.1862E-01 4.4195E+00 -1.3026E+00
|
|
2 7 2.000E+02 2.6017E+01 1.9482E+01 2.2162E+01 7.3356E-02 -4.4298E+00 -1.3146E+00
|
|
2 8 2.000E+02 2.1008E+01 2.4491E+01 2.2162E+01 2.7724E+00 1.0842E+00 4.4804E+00
|
|
2 9 2.000E+02 2.1224E+01 2.4275E+01 2.2162E+01 -2.8457E+00 3.3457E+00 -3.1658E+00
|
|
2 1 3.000E+02 1.5165E+01 1.5311E+01 1.4884E+01 7.4036E-03 -7.3175E-03 1.9912E-01
|
|
2 2 3.000E+02 1.5268E+01 1.5208E+01 1.4884E+01 5.1772E-02 -1.6024E-01 -9.2532E-02
|
|
2 3 3.000E+02 1.5280E+01 1.5196E+01 1.4884E+01 -5.9175E-02 1.6755E-01 -1.0659E-01
|
|
2 4 3.000E+02 2.4047E+01 2.7083E+01 2.5054E+01 -2.3681E+00 -9.9637E-01 3.8605E+00
|
|
2 5 3.000E+02 2.4243E+01 2.6887E+01 2.5054E+01 2.5122E+00 -2.8522E+00 -2.8079E+00
|
|
2 6 3.000E+02 2.8405E+01 2.2725E+01 2.5054E+01 -1.4408E-01 3.8486E+00 -1.0526E+00
|
|
2 7 3.000E+02 2.8403E+01 2.2728E+01 2.5054E+01 1.0687E-01 -3.8564E+00 -1.0721E+00
|
|
2 8 3.000E+02 2.4016E+01 2.7114E+01 2.5054E+01 2.3876E+00 1.0164E+00 3.8611E+00
|
|
2 9 3.000E+02 2.4277E+01 2.6853E+01 2.5054E+01 -2.4944E+00 2.8400E+00 -2.7889E+00
|
|
2 1 4.000E+02 1.6993E+01 1.7109E+01 1.6737E+01 6.7529E-03 -6.9406E-03 1.7365E-01
|
|
2 2 4.000E+02 1.7074E+01 1.7028E+01 1.6737E+01 3.9581E-02 -1.3928E-01 -8.0499E-02
|
|
2 3 4.000E+02 1.7085E+01 1.7016E+01 1.6737E+01 -4.6334E-02 1.4622E-01 -9.3155E-02
|
|
2 4 4.000E+02 2.7708E+01 3.0348E+01 2.8587E+01 -2.0211E+00 -8.8616E-01 3.2923E+00
|
|
2 5 4.000E+02 2.7912E+01 3.0144E+01 2.8587E+01 2.1654E+00 -2.4185E+00 -2.4286E+00
|
|
2 6 4.000E+02 3.1465E+01 2.6592E+01 2.8587E+01 -1.4427E-01 3.3046E+00 -8.6373E-01
|
|
2 7 4.000E+02 3.1463E+01 2.6594E+01 2.8587E+01 1.1173E-01 -3.3115E+00 -8.8601E-01
|
|
2 8 4.000E+02 2.7681E+01 3.0376E+01 2.8587E+01 2.0382E+00 9.0842E-01 3.2958E+00
|
|
2 9 4.000E+02 2.7941E+01 3.0115E+01 2.8587E+01 -2.1499E+00 2.4031E+00 -2.4098E+00
|
|
2 1 5.000E+02 1.9128E+01 1.9224E+01 1.8900E+01 6.1788E-03 -6.3615E-03 1.5123E-01
|
|
2 2 5.000E+02 1.9195E+01 1.9157E+01 1.8900E+01 3.1853E-02 -1.2098E-01 -6.9946E-02
|
|
2 3 5.000E+02 1.9205E+01 1.9147E+01 1.8900E+01 -3.8032E-02 1.2734E-01 -8.1285E-02
|
|
2 4 5.000E+02 3.1796E+01 3.4090E+01 3.2562E+01 -1.7374E+00 -7.7946E-01 2.8287E+00
|
|
2 5 5.000E+02 3.1989E+01 3.3897E+01 3.2562E+01 1.8722E+00 -2.0713E+00 -2.1038E+00
|
|
2 6 5.000E+02 3.5044E+01 3.0842E+01 3.2562E+01 -1.3487E-01 2.8508E+00 -7.2494E-01
|
|
2 7 5.000E+02 3.5042E+01 3.0843E+01 3.2562E+01 1.0606E-01 -2.8570E+00 -7.4736E-01
|
|
2 8 5.000E+02 3.1771E+01 3.4114E+01 3.2562E+01 1.7525E+00 8.0170E-01 2.8334E+00
|
|
2 9 5.000E+02 3.2015E+01 3.3871E+01 3.2562E+01 -1.8585E+00 2.0553E+00 -2.0861E+00
|
|
2 1 6.000E+02 2.1473E+01 2.1555E+01 2.1270E+01 5.6297E-03 -5.7646E-03 1.3268E-01
|
|
2 2 6.000E+02 2.1530E+01 2.1498E+01 2.1270E+01 2.6589E-02 -1.0595E-01 -6.1257E-02
|
|
2 3 6.000E+02 2.1539E+01 2.1489E+01 2.1270E+01 -3.2219E-02 1.1171E-01 -7.1421E-02
|
|
2 4 6.000E+02 3.6168E+01 3.8177E+01 3.6839E+01 -1.5118E+00 -6.8768E-01 2.4608E+00
|
|
2 5 6.000E+02 3.6345E+01 3.8000E+01 3.6839E+01 1.6351E+00 -1.7984E+00 -1.8394E+00
|
|
2 6 6.000E+02 3.9004E+01 3.5340E+01 3.6839E+01 -1.2322E-01 2.4861E+00 -6.2139E-01
|
|
2 7 6.000E+02 3.9003E+01 3.5342E+01 3.6839E+01 9.7559E-02 -2.4917E+00 -6.4282E-01
|
|
2 8 6.000E+02 3.6146E+01 3.8199E+01 3.6839E+01 1.5253E+00 7.0886E-01 2.4658E+00
|
|
2 9 6.000E+02 3.6368E+01 3.7977E+01 3.6839E+01 -1.6228E+00 1.7829E+00 -1.8230E+00
|
|
2 1 7.000E+02 2.3963E+01 2.4034E+01 2.3782E+01 5.1258E-03 -5.2179E-03 1.1756E-01
|
|
2 2 7.000E+02 2.4012E+01 2.3985E+01 2.3782E+01 2.2797E-02 -9.3751E-02 -5.4205E-02
|
|
2 3 7.000E+02 2.4020E+01 2.3976E+01 2.3782E+01 -2.7923E-02 9.8969E-02 -6.3353E-02
|
|
2 4 7.000E+02 4.0733E+01 4.2512E+01 4.1328E+01 -1.3324E+00 -6.1140E-01 2.1682E+00
|
|
2 5 7.000E+02 4.0895E+01 4.2350E+01 4.1328E+01 1.4443E+00 -1.5827E+00 -1.6260E+00
|
|
2 6 7.000E+02 4.3239E+01 4.0006E+01 4.1328E+01 -1.1196E-01 2.1941E+00 -5.4220E-01
|
|
2 7 7.000E+02 4.3238E+01 4.0007E+01 4.1328E+01 8.8957E-02 -2.1992E+00 -5.6225E-01
|
|
2 8 7.000E+02 4.0714E+01 4.2531E+01 4.1328E+01 1.3444E+00 6.3117E-01 2.1733E+00
|
|
2 9 7.000E+02 4.0916E+01 4.2329E+01 4.1328E+01 -1.4334E+00 1.5680E+00 -1.6110E+00
|
|
2 1 8.000E+02 2.6553E+01 2.6616E+01 2.6391E+01 4.6780E-03 -4.7385E-03 1.0520E-01
|
|
2 2 8.000E+02 2.6597E+01 2.6573E+01 2.6391E+01 1.9943E-02 -8.3818E-02 -4.8460E-02
|
|
2 3 8.000E+02 2.6605E+01 2.6565E+01 2.6391E+01 -2.4621E-02 8.8556E-02 -5.6740E-02
|
|
2 4 8.000E+02 4.5434E+01 4.7025E+01 4.5967E+01 -1.1879E+00 -5.4835E-01 1.9329E+00
|
|
2 5 8.000E+02 4.5582E+01 4.6877E+01 4.5967E+01 1.2898E+00 -1.4098E+00 -1.4528E+00
|
|
2 6 8.000E+02 4.7672E+01 4.4787E+01 4.5967E+01 -1.0188E-01 1.9581E+00 -4.8012E-01
|
|
2 7 8.000E+02 4.7671E+01 4.4788E+01 4.5967E+01 8.1108E-02 -1.9628E+00 -4.9874E-01
|
|
2 8 8.000E+02 4.5417E+01 4.7042E+01 4.5967E+01 1.1988E+00 5.6669E-01 1.9377E+00
|
|
2 9 8.000E+02 4.5600E+01 4.6858E+01 4.5967E+01 -1.2799E+00 1.3961E+00 -1.4390E+00
|
|
2 1 9.000E+02 2.9217E+01 2.9274E+01 2.9070E+01 4.2860E-03 -4.3244E-03 9.5006E-02
|
|
2 2 9.000E+02 2.9256E+01 2.9235E+01 2.9070E+01 1.7721E-02 -7.5644E-02 -4.3732E-02
|
|
2 3 9.000E+02 2.9263E+01 2.9228E+01 2.9070E+01 -2.2007E-02 7.9968E-02 -5.1274E-02
|
|
2 4 9.000E+02 5.0233E+01 5.1668E+01 5.0714E+01 -1.0700E+00 -4.9598E-01 1.7408E+00
|
|
2 5 9.000E+02 5.0368E+01 5.1533E+01 5.0714E+01 1.1631E+00 -1.2690E+00 -1.3105E+00
|
|
2 6 9.000E+02 5.2251E+01 4.9650E+01 5.0714E+01 -9.3080E-02 1.7650E+00 -4.3035E-01
|
|
2 7 9.000E+02 5.2250E+01 4.9651E+01 5.0714E+01 7.4195E-02 -1.7692E+00 -4.4761E-01
|
|
2 8 9.000E+02 5.0217E+01 5.1684E+01 5.0714E+01 1.0799E+00 5.1296E-01 1.7455E+00
|
|
2 9 9.000E+02 5.0385E+01 5.1517E+01 5.0714E+01 -1.1541E+00 1.2563E+00 -1.2979E+00
|
|
2 1 1.000E+03 3.1935E+01 3.1986E+01 3.1800E+01 3.9448E-03 -3.9677E-03 8.6502E-02
|
|
2 2 1.000E+03 3.1970E+01 3.1951E+01 3.1800E+01 1.5943E-02 -6.8838E-02 -3.9796E-02
|
|
2 3 1.000E+03 3.1977E+01 3.1945E+01 3.1800E+01 -1.9888E-02 7.2805E-02 -4.6706E-02
|
|
2 4 1.000E+03 5.5104E+01 5.6410E+01 5.5542E+01 -9.7238E-01 -4.5208E-01 1.5818E+00
|
|
2 5 1.000E+03 5.5228E+01 5.6286E+01 5.5542E+01 1.0578E+00 -1.1526E+00 -1.1922E+00
|
|
2 6 1.000E+03 5.6939E+01 5.4575E+01 5.5542E+01 -8.5460E-02 1.6047E+00 -3.8968E-01
|
|
2 7 1.000E+03 5.6939E+01 5.4576E+01 5.5542E+01 6.8177E-02 -1.6086E+00 -4.0568E-01
|
|
2 8 1.000E+03 5.5089E+01 5.6425E+01 5.5542E+01 9.8139E-01 4.6782E-01 1.5862E+00
|
|
2 9 1.000E+03 5.5244E+01 5.6271E+01 5.5542E+01 -1.0496E+00 1.1408E+00 -1.1805E+00
|
|
gij with channel width= 1:
|
|
iatom,iwchan,igqpt2(i),gij error= 10 1 20 20 20 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
1 1 1.000E+02 3.0774E-03 2.6453E-03 3.0027E-03 -5.2966E-05 -1.2812E-04 -1.8660E-05
|
|
1 2 1.000E+02 2.7701E-03 2.9526E-03 3.0027E-03 -1.5084E-04 1.4464E-04 6.9062E-06
|
|
1 3 1.000E+02 2.7365E-03 2.9861E-03 3.0027E-03 2.0381E-04 -1.6526E-05 1.1754E-05
|
|
1 4 1.000E+02 5.0836E-03 4.9007E-03 5.1919E-03 6.0321E-04 -2.3614E-04 -8.1198E-04
|
|
1 5 1.000E+02 5.5075E-03 4.4768E-03 5.1919E-03 -5.3931E-04 6.0946E-04 2.6933E-04
|
|
1 6 1.000E+02 4.3853E-03 5.5989E-03 5.1919E-03 -6.3901E-05 -3.7332E-04 5.4265E-04
|
|
1 7 1.000E+02 4.1327E-03 5.8515E-03 5.1919E-03 2.3641E-04 6.6503E-04 4.6129E-04
|
|
1 8 1.000E+02 5.2906E-03 4.6937E-03 5.1919E-03 -7.8672E-04 3.6879E-04 -7.6731E-04
|
|
1 9 1.000E+02 5.5531E-03 4.4312E-03 5.1919E-03 5.5031E-04 -1.0338E-03 3.0603E-04
|
|
1 1 2.000E+02 4.9977E-03 4.1724E-03 4.8552E-03 -1.0463E-04 -2.5530E-04 -2.6099E-05
|
|
1 2 2.000E+02 4.4112E-03 4.7589E-03 4.8552E-03 -2.8651E-04 2.7894E-04 7.9757E-06
|
|
1 3 2.000E+02 4.3463E-03 4.8239E-03 4.8552E-03 3.9114E-04 -2.3640E-05 1.8123E-05
|
|
1 4 2.000E+02 7.8789E-03 7.6863E-03 8.1417E-03 1.0079E-03 -4.9593E-04 -1.2978E-03
|
|
1 5 2.000E+02 8.6783E-03 6.8869E-03 8.1417E-03 -8.9842E-04 9.5602E-04 3.5537E-04
|
|
1 6 2.000E+02 6.7906E-03 8.7746E-03 8.1417E-03 -1.0944E-04 -4.6008E-04 9.4247E-04
|
|
1 7 2.000E+02 6.2879E-03 9.2774E-03 8.1417E-03 4.4559E-04 1.0397E-03 7.8596E-04
|
|
1 8 2.000E+02 8.2841E-03 7.2811E-03 8.1417E-03 -1.3709E-03 7.5640E-04 -1.2143E-03
|
|
1 9 2.000E+02 8.7759E-03 6.7894E-03 8.1417E-03 9.2534E-04 -1.7961E-03 4.2833E-04
|
|
1 1 3.000E+02 7.0669E-03 5.8340E-03 6.8503E-03 -1.5681E-04 -3.8299E-04 -3.5634E-05
|
|
1 2 3.000E+02 6.1908E-03 6.7101E-03 6.8503E-03 -4.2780E-04 4.1551E-04 1.0305E-05
|
|
1 3 3.000E+02 6.0936E-03 6.8073E-03 6.8503E-03 5.8461E-04 -3.2525E-05 2.5329E-05
|
|
1 4 3.000E+02 1.1000E-02 1.0766E-02 1.1411E-02 1.4626E-03 -7.5822E-04 -1.8662E-03
|
|
1 5 3.000E+02 1.2197E-02 9.5690E-03 1.1411E-02 -1.2991E-03 1.3720E-03 4.8040E-04
|
|
1 6 3.000E+02 9.4517E-03 1.2314E-02 1.1411E-02 -1.6351E-04 -6.1380E-04 1.3858E-03
|
|
1 7 3.000E+02 8.6976E-03 1.3068E-02 1.1411E-02 6.6690E-04 1.4831E-03 1.1515E-03
|
|
1 8 3.000E+02 1.1607E-02 1.0159E-02 1.1411E-02 -2.0068E-03 1.1486E-03 -1.7414E-03
|
|
1 9 3.000E+02 1.2344E-02 9.4219E-03 1.1411E-02 1.3399E-03 -2.6317E-03 5.8988E-04
|
|
1 1 4.000E+02 9.1943E-03 7.5516E-03 8.9038E-03 -2.0904E-04 -5.1068E-04 -4.6144E-05
|
|
1 2 4.000E+02 8.0271E-03 8.7188E-03 8.9038E-03 -5.6990E-04 5.5290E-04 1.3098E-05
|
|
1 3 4.000E+02 7.8975E-03 8.8484E-03 8.9038E-03 7.7894E-04 -4.2217E-05 3.3046E-05
|
|
1 4 4.000E+02 1.4245E-02 1.3953E-02 1.4800E-02 1.9328E-03 -1.0174E-03 -2.4599E-03
|
|
1 5 4.000E+02 1.5841E-02 1.2358E-02 1.4800E-02 -1.7142E-03 1.8080E-03 6.2070E-04
|
|
1 6 4.000E+02 1.2212E-02 1.5987E-02 1.4800E-02 -2.1852E-04 -7.9060E-04 1.8392E-03
|
|
1 7 4.000E+02 1.1206E-02 1.6992E-02 1.4800E-02 8.8947E-04 1.9496E-03 1.5268E-03
|
|
1 8 4.000E+02 1.5054E-02 1.3144E-02 1.4800E-02 -2.6582E-03 1.5379E-03 -2.2935E-03
|
|
1 9 4.000E+02 1.6037E-02 1.2161E-02 1.4800E-02 1.7688E-03 -3.4874E-03 7.6673E-04
|
|
1 1 5.000E+02 1.1351E-02 9.2985E-03 1.0987E-02 -2.6128E-04 -6.3838E-04 -5.7064E-05
|
|
1 2 5.000E+02 9.8927E-03 1.0757E-02 1.0987E-02 -7.1220E-04 6.9063E-04 1.6084E-05
|
|
1 3 5.000E+02 9.7308E-03 1.0919E-02 1.0987E-02 9.7348E-04 -5.2253E-05 4.0980E-05
|
|
1 4 5.000E+02 1.7550E-02 1.7194E-02 1.8247E-02 2.4085E-03 -1.2748E-03 -3.0626E-03
|
|
1 5 5.000E+02 1.9545E-02 1.5199E-02 1.8247E-02 -2.1349E-03 2.2509E-03 7.6711E-04
|
|
1 6 5.000E+02 1.5021E-02 1.9723E-02 1.8247E-02 -2.7353E-04 -9.7615E-04 2.2955E-03
|
|
1 7 5.000E+02 1.3765E-02 2.0980E-02 1.8247E-02 1.1121E-03 2.4249E-03 1.9050E-03
|
|
1 8 5.000E+02 1.8561E-02 1.6183E-02 1.8247E-02 -3.3153E-03 1.9254E-03 -2.8547E-03
|
|
1 9 5.000E+02 1.9791E-02 1.4954E-02 1.8247E-02 2.2031E-03 -4.3503E-03 9.4970E-04
|
|
1 1 6.000E+02 1.3526E-02 1.1062E-02 1.3089E-02 -3.1353E-04 -7.6606E-04 -6.8167E-05
|
|
1 2 6.000E+02 1.1775E-02 1.2813E-02 1.3089E-02 -8.5456E-04 8.2850E-04 1.9157E-05
|
|
1 3 6.000E+02 1.1581E-02 1.3007E-02 1.3089E-02 1.1681E-03 -6.2443E-05 4.9011E-05
|
|
1 4 6.000E+02 2.0887E-02 2.0466E-02 2.1725E-02 2.8865E-03 -1.5313E-03 -3.6692E-03
|
|
1 5 6.000E+02 2.3282E-02 1.8071E-02 2.1725E-02 -2.5580E-03 2.6967E-03 9.1617E-04
|
|
1 6 6.000E+02 1.7860E-02 2.3493E-02 2.1725E-02 -3.2847E-04 -1.1654E-03 2.7530E-03
|
|
1 7 6.000E+02 1.6352E-02 2.5001E-02 2.1725E-02 1.3347E-03 2.9039E-03 2.2843E-03
|
|
1 8 6.000E+02 2.2101E-02 1.9252E-02 2.1725E-02 -3.9746E-03 2.3121E-03 -3.4196E-03
|
|
1 9 6.000E+02 2.3577E-02 1.7776E-02 2.1725E-02 2.6399E-03 -5.2159E-03 1.1353E-03
|
|
1 1 7.000E+02 1.5711E-02 1.2837E-02 1.5201E-02 -3.6577E-04 -8.9375E-04 -7.9358E-05
|
|
1 2 7.000E+02 1.3669E-02 1.4879E-02 1.5201E-02 -9.9695E-04 9.6645E-04 2.2271E-05
|
|
1 3 7.000E+02 1.3442E-02 1.5106E-02 1.5201E-02 1.3627E-03 -7.2707E-05 5.7088E-05
|
|
1 4 7.000E+02 2.4245E-02 2.3756E-02 2.5223E-02 3.3656E-03 -1.7874E-03 -4.2775E-03
|
|
1 5 7.000E+02 2.7039E-02 2.0961E-02 2.5223E-02 -2.9822E-03 3.1438E-03 1.0665E-03
|
|
1 6 7.000E+02 2.0717E-02 2.7284E-02 2.5223E-02 -3.8336E-04 -1.3564E-03 3.2110E-03
|
|
1 7 7.000E+02 1.8957E-02 2.9043E-02 2.5223E-02 1.5573E-03 3.3846E-03 2.6642E-03
|
|
1 8 7.000E+02 2.5661E-02 2.2340E-02 2.5223E-02 -4.6350E-03 2.6983E-03 -3.9863E-03
|
|
1 9 7.000E+02 2.7383E-02 2.0618E-02 2.5223E-02 3.0778E-03 -6.0829E-03 1.3222E-03
|
|
1 1 8.000E+02 1.7903E-02 1.4619E-02 1.7320E-02 -4.1802E-04 -1.0214E-03 -9.0595E-05
|
|
1 2 8.000E+02 1.5569E-02 1.6952E-02 1.7320E-02 -1.1393E-03 1.1044E-03 2.5406E-05
|
|
1 3 8.000E+02 1.5310E-02 1.7211E-02 1.7320E-02 1.5574E-03 -8.3009E-05 6.5190E-05
|
|
1 4 8.000E+02 2.7616E-02 2.7058E-02 2.8735E-02 3.8452E-03 -2.0432E-03 -4.8866E-03
|
|
1 5 8.000E+02 3.0809E-02 2.3864E-02 2.8735E-02 -3.4070E-03 3.5915E-03 1.2174E-03
|
|
1 6 8.000E+02 2.3586E-02 3.1088E-02 2.8735E-02 -4.3822E-04 -1.5483E-03 3.6692E-03
|
|
1 7 8.000E+02 2.1575E-02 3.3099E-02 2.8735E-02 1.7798E-03 3.8662E-03 3.0443E-03
|
|
1 8 8.000E+02 2.9234E-02 2.5440E-02 2.8735E-02 -5.2960E-03 3.0843E-03 -4.5539E-03
|
|
1 9 8.000E+02 3.1202E-02 2.3472E-02 2.8735E-02 3.5162E-03 -6.9505E-03 1.5096E-03
|
|
1 1 9.000E+02 2.0100E-02 1.6406E-02 1.9444E-02 -4.7027E-04 -1.1491E-03 -1.0186E-04
|
|
1 2 9.000E+02 1.7475E-02 1.9031E-02 1.9444E-02 -1.2818E-03 1.2424E-03 2.8552E-05
|
|
1 3 9.000E+02 1.7183E-02 1.9322E-02 1.9444E-02 1.7520E-03 -9.3332E-05 7.3305E-05
|
|
1 4 9.000E+02 3.0995E-02 3.0369E-02 3.2254E-02 4.3252E-03 -2.2990E-03 -5.4963E-03
|
|
1 5 9.000E+02 3.4588E-02 2.6776E-02 3.2254E-02 -3.8321E-03 4.0396E-03 1.3687E-03
|
|
1 6 9.000E+02 2.6463E-02 3.4901E-02 3.2254E-02 -4.9305E-04 -1.7407E-03 4.1276E-03
|
|
1 7 9.000E+02 2.4201E-02 3.7164E-02 3.2254E-02 2.0023E-03 4.3483E-03 3.4245E-03
|
|
1 8 9.000E+02 3.2816E-02 2.8549E-02 3.2254E-02 -5.9573E-03 3.4702E-03 -5.1220E-03
|
|
1 9 9.000E+02 3.5030E-02 2.6334E-02 3.2254E-02 3.9550E-03 -7.8185E-03 1.6975E-03
|
|
1 1 1.000E+03 2.2301E-02 1.8196E-02 2.1572E-02 -5.2253E-04 -1.2768E-03 -1.1313E-04
|
|
1 2 1.000E+03 1.9384E-02 2.1113E-02 2.1572E-02 -1.4242E-03 1.3805E-03 3.1706E-05
|
|
1 3 1.000E+03 1.9060E-02 2.1436E-02 2.1572E-02 1.9467E-03 -1.0367E-04 8.1428E-05
|
|
1 4 1.000E+03 3.4382E-02 3.3686E-02 3.5781E-02 4.8053E-03 -2.5546E-03 -6.1062E-03
|
|
1 5 1.000E+03 3.8374E-02 2.9694E-02 3.5781E-02 -4.2574E-03 4.4879E-03 1.5203E-03
|
|
1 6 1.000E+03 2.9347E-02 3.8721E-02 3.5781E-02 -5.4787E-04 -1.9333E-03 4.5860E-03
|
|
1 7 1.000E+03 2.6833E-02 4.1235E-02 3.5781E-02 2.2248E-03 4.8307E-03 3.8048E-03
|
|
1 8 1.000E+03 3.6404E-02 3.1664E-02 3.5781E-02 -6.6188E-03 3.8560E-03 -5.6903E-03
|
|
1 9 1.000E+03 3.8865E-02 2.9203E-02 3.5781E-02 4.3939E-03 -8.6867E-03 1.8855E-03
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
1 1 1.000E+02 1.2885E+01 1.3175E+01 1.2642E+01 1.2057E-02 -3.6520E-03 2.3495E-01
|
|
1 2 1.000E+02 1.3093E+01 1.2968E+01 1.2642E+01 1.0851E-01 -1.9377E-01 -1.1134E-01
|
|
1 3 1.000E+02 1.3113E+01 1.2948E+01 1.2642E+01 -1.2057E-01 1.9743E-01 -1.2361E-01
|
|
1 4 1.000E+02 1.9119E+01 2.2709E+01 2.0265E+01 -3.0514E+00 -1.0472E+00 4.9842E+00
|
|
1 5 1.000E+02 1.9116E+01 2.2712E+01 2.0265E+01 3.1152E+00 -3.7705E+00 -3.4119E+00
|
|
1 6 1.000E+02 2.4507E+01 1.7321E+01 2.0265E+01 -6.3861E-02 4.8177E+00 -1.5723E+00
|
|
1 7 1.000E+02 2.4513E+01 1.7315E+01 2.0265E+01 -4.8578E-03 -4.8390E+00 -1.5670E+00
|
|
1 8 1.000E+02 1.9056E+01 2.2772E+01 2.0265E+01 3.0847E+00 1.0477E+00 4.9627E+00
|
|
1 9 1.000E+02 1.9173E+01 2.2656E+01 2.0265E+01 -3.0798E+00 3.7913E+00 -3.3957E+00
|
|
1 1 2.000E+02 1.3765E+01 1.3962E+01 1.3479E+01 8.7032E-03 -7.0347E-03 2.2300E-01
|
|
1 2 2.000E+02 1.3906E+01 1.3821E+01 1.3479E+01 7.2713E-02 -1.8025E-01 -1.0388E-01
|
|
1 3 2.000E+02 1.3920E+01 1.3807E+01 1.3479E+01 -8.1416E-02 1.8728E-01 -1.1912E-01
|
|
1 4 2.000E+02 2.1047E+01 2.4452E+01 2.2162E+01 -2.7492E+00 -1.0703E+00 4.4864E+00
|
|
1 5 2.000E+02 2.1184E+01 2.4315E+01 2.2162E+01 2.8678E+00 -3.3492E+00 -3.1837E+00
|
|
1 6 2.000E+02 2.6018E+01 1.9481E+01 2.2162E+01 -1.1860E-01 4.4195E+00 -1.3027E+00
|
|
1 7 2.000E+02 2.6017E+01 1.9482E+01 2.2162E+01 7.3365E-02 -4.4299E+00 -1.3146E+00
|
|
1 8 2.000E+02 2.1008E+01 2.4491E+01 2.2162E+01 2.7724E+00 1.0842E+00 4.4804E+00
|
|
1 9 2.000E+02 2.1224E+01 2.4275E+01 2.2162E+01 -2.8457E+00 3.3457E+00 -3.1659E+00
|
|
1 1 3.000E+02 1.5165E+01 1.5311E+01 1.4884E+01 7.4114E-03 -7.3043E-03 1.9910E-01
|
|
1 2 3.000E+02 1.5269E+01 1.5208E+01 1.4884E+01 5.1794E-02 -1.6023E-01 -9.2515E-02
|
|
1 3 3.000E+02 1.5280E+01 1.5196E+01 1.4884E+01 -5.9205E-02 1.6753E-01 -1.0659E-01
|
|
1 4 3.000E+02 2.4047E+01 2.7083E+01 2.5054E+01 -2.3682E+00 -9.9639E-01 3.8605E+00
|
|
1 5 3.000E+02 2.4243E+01 2.6887E+01 2.5054E+01 2.5122E+00 -2.8522E+00 -2.8079E+00
|
|
1 6 3.000E+02 2.8405E+01 2.2725E+01 2.5054E+01 -1.4407E-01 3.8486E+00 -1.0526E+00
|
|
1 7 3.000E+02 2.8403E+01 2.2728E+01 2.5054E+01 1.0688E-01 -3.8564E+00 -1.0721E+00
|
|
1 8 3.000E+02 2.4016E+01 2.7114E+01 2.5054E+01 2.3876E+00 1.0164E+00 3.8611E+00
|
|
1 9 3.000E+02 2.4277E+01 2.6854E+01 2.5054E+01 -2.4945E+00 2.8400E+00 -2.7890E+00
|
|
1 1 4.000E+02 1.6993E+01 1.7109E+01 1.6737E+01 6.7603E-03 -6.9290E-03 1.7364E-01
|
|
1 2 4.000E+02 1.7074E+01 1.7028E+01 1.6737E+01 3.9599E-02 -1.3927E-01 -8.0484E-02
|
|
1 3 4.000E+02 1.7085E+01 1.7016E+01 1.6737E+01 -4.6359E-02 1.4620E-01 -9.3157E-02
|
|
1 4 4.000E+02 2.7708E+01 3.0348E+01 2.8587E+01 -2.0211E+00 -8.8617E-01 3.2923E+00
|
|
1 5 4.000E+02 2.7912E+01 3.0144E+01 2.8587E+01 2.1654E+00 -2.4185E+00 -2.4286E+00
|
|
1 6 4.000E+02 3.1465E+01 2.6592E+01 2.8587E+01 -1.4426E-01 3.3047E+00 -8.6374E-01
|
|
1 7 4.000E+02 3.1463E+01 2.6594E+01 2.8587E+01 1.1174E-01 -3.3115E+00 -8.8600E-01
|
|
1 8 4.000E+02 2.7681E+01 3.0376E+01 2.8587E+01 2.0382E+00 9.0845E-01 3.2959E+00
|
|
1 9 4.000E+02 2.7941E+01 3.0115E+01 2.8587E+01 -2.1499E+00 2.4031E+00 -2.4099E+00
|
|
1 1 5.000E+02 1.9128E+01 1.9224E+01 1.8900E+01 6.1855E-03 -6.3514E-03 1.5122E-01
|
|
1 2 5.000E+02 1.9195E+01 1.9157E+01 1.8900E+01 3.1868E-02 -1.2098E-01 -6.9933E-02
|
|
1 3 5.000E+02 1.9205E+01 1.9147E+01 1.8900E+01 -3.8053E-02 1.2733E-01 -8.1287E-02
|
|
1 4 5.000E+02 3.1796E+01 3.4090E+01 3.2562E+01 -1.7374E+00 -7.7948E-01 2.8288E+00
|
|
1 5 5.000E+02 3.1989E+01 3.3897E+01 3.2562E+01 1.8723E+00 -2.0713E+00 -2.1038E+00
|
|
1 6 5.000E+02 3.5044E+01 3.0842E+01 3.2562E+01 -1.3486E-01 2.8508E+00 -7.2495E-01
|
|
1 7 5.000E+02 3.5042E+01 3.0843E+01 3.2562E+01 1.0607E-01 -2.8570E+00 -7.4735E-01
|
|
1 8 5.000E+02 3.1771E+01 3.4114E+01 3.2562E+01 1.7525E+00 8.0172E-01 2.8335E+00
|
|
1 9 5.000E+02 3.2015E+01 3.3871E+01 3.2562E+01 -1.8586E+00 2.0553E+00 -2.0861E+00
|
|
1 1 6.000E+02 2.1473E+01 2.1555E+01 2.1270E+01 5.6358E-03 -5.7558E-03 1.3267E-01
|
|
1 2 6.000E+02 2.1530E+01 2.1498E+01 2.1270E+01 2.6601E-02 -1.0594E-01 -6.1245E-02
|
|
1 3 6.000E+02 2.1539E+01 2.1489E+01 2.1270E+01 -3.2237E-02 1.1170E-01 -7.1423E-02
|
|
1 4 6.000E+02 3.6168E+01 3.8177E+01 3.6839E+01 -1.5119E+00 -6.8769E-01 2.4608E+00
|
|
1 5 6.000E+02 3.6345E+01 3.8000E+01 3.6839E+01 1.6351E+00 -1.7984E+00 -1.8394E+00
|
|
1 6 6.000E+02 3.9004E+01 3.5340E+01 3.6839E+01 -1.2322E-01 2.4861E+00 -6.2139E-01
|
|
1 7 6.000E+02 3.9003E+01 3.5342E+01 3.6839E+01 9.7565E-02 -2.4918E+00 -6.4281E-01
|
|
1 8 6.000E+02 3.6146E+01 3.8199E+01 3.6839E+01 1.5253E+00 7.0887E-01 2.4659E+00
|
|
1 9 6.000E+02 3.6368E+01 3.7977E+01 3.6839E+01 -1.6229E+00 1.7829E+00 -1.8231E+00
|
|
1 1 7.000E+02 2.3963E+01 2.4034E+01 2.3782E+01 5.1313E-03 -5.2101E-03 1.1755E-01
|
|
1 2 7.000E+02 2.4012E+01 2.3985E+01 2.3782E+01 2.2807E-02 -9.3747E-02 -5.4195E-02
|
|
1 3 7.000E+02 2.4020E+01 2.3976E+01 2.3782E+01 -2.7938E-02 9.8957E-02 -6.3355E-02
|
|
1 4 7.000E+02 4.0733E+01 4.2512E+01 4.1328E+01 -1.3324E+00 -6.1141E-01 2.1682E+00
|
|
1 5 7.000E+02 4.0895E+01 4.2350E+01 4.1328E+01 1.4444E+00 -1.5827E+00 -1.6260E+00
|
|
1 6 7.000E+02 4.3239E+01 4.0006E+01 4.1328E+01 -1.1196E-01 2.1941E+00 -5.4220E-01
|
|
1 7 7.000E+02 4.3238E+01 4.0007E+01 4.1328E+01 8.8963E-02 -2.1992E+00 -5.6225E-01
|
|
1 8 7.000E+02 4.0714E+01 4.2531E+01 4.1328E+01 1.3444E+00 6.3119E-01 2.1733E+00
|
|
1 9 7.000E+02 4.0916E+01 4.2329E+01 4.1328E+01 -1.4334E+00 1.5680E+00 -1.6110E+00
|
|
1 1 8.000E+02 2.6553E+01 2.6616E+01 2.6391E+01 4.6830E-03 -4.7315E-03 1.0519E-01
|
|
1 2 8.000E+02 2.6597E+01 2.6573E+01 2.6391E+01 1.9952E-02 -8.3814E-02 -4.8451E-02
|
|
1 3 8.000E+02 2.6605E+01 2.6565E+01 2.6391E+01 -2.4635E-02 8.8546E-02 -5.6742E-02
|
|
1 4 8.000E+02 4.5434E+01 4.7025E+01 4.5967E+01 -1.1880E+00 -5.4836E-01 1.9329E+00
|
|
1 5 8.000E+02 4.5582E+01 4.6877E+01 4.5967E+01 1.2898E+00 -1.4098E+00 -1.4528E+00
|
|
1 6 8.000E+02 4.7672E+01 4.4787E+01 4.5967E+01 -1.0188E-01 1.9581E+00 -4.8012E-01
|
|
1 7 8.000E+02 4.7671E+01 4.4788E+01 4.5967E+01 8.1113E-02 -1.9628E+00 -4.9873E-01
|
|
1 8 8.000E+02 4.5417E+01 4.7042E+01 4.5967E+01 1.1988E+00 5.6670E-01 1.9378E+00
|
|
1 9 8.000E+02 4.5600E+01 4.6858E+01 4.5967E+01 -1.2799E+00 1.3961E+00 -1.4391E+00
|
|
1 1 9.000E+02 2.9217E+01 2.9274E+01 2.9070E+01 4.2906E-03 -4.3181E-03 9.5000E-02
|
|
1 2 9.000E+02 2.9256E+01 2.9235E+01 2.9070E+01 1.7729E-02 -7.5641E-02 -4.3724E-02
|
|
1 3 9.000E+02 2.9263E+01 2.9228E+01 2.9070E+01 -2.2019E-02 7.9959E-02 -5.1275E-02
|
|
1 4 9.000E+02 5.0233E+01 5.1669E+01 5.0714E+01 -1.0700E+00 -4.9599E-01 1.7408E+00
|
|
1 5 9.000E+02 5.0368E+01 5.1533E+01 5.0714E+01 1.1631E+00 -1.2690E+00 -1.3105E+00
|
|
1 6 9.000E+02 5.2251E+01 4.9650E+01 5.0714E+01 -9.3078E-02 1.7650E+00 -4.3036E-01
|
|
1 7 9.000E+02 5.2250E+01 4.9651E+01 5.0714E+01 7.4199E-02 -1.7692E+00 -4.4760E-01
|
|
1 8 9.000E+02 5.0217E+01 5.1685E+01 5.0714E+01 1.0799E+00 5.1297E-01 1.7455E+00
|
|
1 9 9.000E+02 5.0385E+01 5.1517E+01 5.0714E+01 -1.1541E+00 1.2563E+00 -1.2979E+00
|
|
1 1 1.000E+03 3.1935E+01 3.1986E+01 3.1800E+01 3.9490E-03 -3.9620E-03 8.6496E-02
|
|
1 2 1.000E+03 3.1970E+01 3.1951E+01 3.1800E+01 1.5950E-02 -6.8835E-02 -3.9789E-02
|
|
1 3 1.000E+03 3.1977E+01 3.1945E+01 3.1800E+01 -1.9899E-02 7.2797E-02 -4.6708E-02
|
|
1 4 1.000E+03 5.5104E+01 5.6410E+01 5.5542E+01 -9.7239E-01 -4.5209E-01 1.5819E+00
|
|
1 5 1.000E+03 5.5228E+01 5.6286E+01 5.5542E+01 1.0578E+00 -1.1526E+00 -1.1922E+00
|
|
1 6 1.000E+03 5.6939E+01 5.4575E+01 5.5542E+01 -8.5458E-02 1.6047E+00 -3.8968E-01
|
|
1 7 1.000E+03 5.6939E+01 5.4576E+01 5.5542E+01 6.8181E-02 -1.6086E+00 -4.0567E-01
|
|
1 8 1.000E+03 5.5089E+01 5.6425E+01 5.5542E+01 9.8140E-01 4.6783E-01 1.5862E+00
|
|
1 9 1.000E+03 5.5244E+01 5.6271E+01 5.5542E+01 -1.0496E+00 1.1408E+00 -1.1806E+00
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-8.269578E-06 -8.269576E-06 -3.455740E-06 6.526687E-04 6.526687E-04
|
|
1.105907E-03 1.222499E-03 1.222499E-03 1.546785E-03 1.574501E-03
|
|
1.673116E-03 1.673116E-03 2.005742E-03 2.005742E-03 2.173465E-03
|
|
2.252244E-03 3.148131E-03 3.148131E-03 3.451296E-03 3.690984E-03
|
|
3.690984E-03 4.792763E-03 4.792763E-03 4.814841E-03 4.962405E-03
|
|
5.100442E-03 5.100442E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.814963E+00 -1.814962E+00 -7.584472E-01 1.432442E+02 1.432442E+02
|
|
- 2.427185E+02 2.683076E+02 2.683076E+02 3.394802E+02 3.455630E+02
|
|
- 3.672064E+02 3.672064E+02 4.402096E+02 4.402096E+02 4.770204E+02
|
|
- 4.943104E+02 6.909349E+02 6.909349E+02 7.574719E+02 8.100774E+02
|
|
- 8.100774E+02 1.051890E+03 1.051890E+03 1.056735E+03 1.089122E+03
|
|
- 1.119418E+03 1.119418E+03
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
|
|
For each vibration mode, or group of modes if degenerate,
|
|
the characters are given for each symmetry operation (see the list in the log file).
|
|
Symmetry characters of vibration mode # 1
|
|
degenerate with vibration mode # 2
|
|
2.0 -0.0 -1.0 0.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 3
|
|
1.0 -1.0 1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration mode # 5
|
|
2.0 -0.0 -1.0 0.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 6
|
|
1.0 1.0 1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 7
|
|
degenerate with vibration mode # 8
|
|
2.0 0.0 -1.0 0.0 -1.0 -0.0
|
|
Symmetry characters of vibration mode # 9
|
|
1.0 -1.0 1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 10
|
|
1.0 1.0 1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 11
|
|
degenerate with vibration mode # 12
|
|
2.0 0.0 -1.0 0.0 -1.0 -0.0
|
|
Symmetry characters of vibration mode # 13
|
|
degenerate with vibration mode # 14
|
|
2.0 -0.0 -1.0 -0.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 15
|
|
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
|
|
Symmetry characters of vibration mode # 17
|
|
degenerate with vibration mode # 18
|
|
2.0 0.0 -1.0 0.0 -1.0 -0.0
|
|
Symmetry characters of vibration mode # 19
|
|
1.0 -1.0 1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 20
|
|
degenerate with vibration mode # 21
|
|
2.0 -0.0 -1.0 -0.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 22
|
|
degenerate with vibration mode # 23
|
|
2.0 -0.0 -1.0 0.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 24
|
|
1.0 -1.0 1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 25
|
|
1.0 1.0 1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 26
|
|
degenerate with vibration mode # 27
|
|
2.0 0.0 -1.0 0.0 -1.0 -0.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.034534E-04 6.214043E-04 6.214043E-04 7.722409E-04 8.311109E-04
|
|
8.311109E-04 9.147310E-04 1.276357E-03 1.276357E-03 1.749260E-03
|
|
1.798787E-03 1.910393E-03 1.910393E-03 2.069404E-03 2.069404E-03
|
|
2.597333E-03 2.597333E-03 3.523234E-03 3.644749E-03 3.644749E-03
|
|
3.657978E-03 4.739536E-03 4.907740E-03 4.907740E-03 4.913959E-03
|
|
5.361588E-03 5.361588E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.660033E+01 1.363825E+02 1.363825E+02 1.694873E+02 1.824078E+02
|
|
- 1.824078E+02 2.007603E+02 2.801280E+02 2.801280E+02 3.839182E+02
|
|
- 3.947880E+02 4.192828E+02 4.192828E+02 4.541818E+02 4.541818E+02
|
|
- 5.700488E+02 5.700488E+02 7.732605E+02 7.999299E+02 7.999299E+02
|
|
- 8.028334E+02 1.040208E+03 1.077124E+03 1.077124E+03 1.078489E+03
|
|
- 1.176733E+03 1.176733E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.45000
|
|
Phonon energies in Hartree :
|
|
3.009011E-04 6.124163E-04 6.142798E-04 7.648363E-04 7.660155E-04
|
|
8.950093E-04 9.262146E-04 1.277019E-03 1.281209E-03 1.735574E-03
|
|
1.812385E-03 1.900534E-03 1.910745E-03 2.066054E-03 2.076251E-03
|
|
2.563290E-03 2.636983E-03 3.518466E-03 3.635537E-03 3.654137E-03
|
|
3.658544E-03 4.740006E-03 4.897029E-03 4.916638E-03 4.917734E-03
|
|
5.339525E-03 5.382028E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.604016E+01 1.344098E+02 1.348188E+02 1.678622E+02 1.681210E+02
|
|
- 1.964318E+02 2.032806E+02 2.802732E+02 2.811928E+02 3.809145E+02
|
|
- 3.977725E+02 4.171190E+02 4.193601E+02 4.534464E+02 4.556844E+02
|
|
- 5.625771E+02 5.787508E+02 7.722141E+02 7.979081E+02 8.019904E+02
|
|
- 8.029575E+02 1.040311E+03 1.074774E+03 1.079077E+03 1.079318E+03
|
|
- 1.171890E+03 1.181219E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.40000
|
|
Phonon energies in Hartree :
|
|
2.930258E-04 5.847227E-04 5.887552E-04 7.113279E-04 7.483650E-04
|
|
9.514134E-04 9.546203E-04 1.286954E-03 1.287872E-03 1.711004E-03
|
|
1.836966E-03 1.883333E-03 1.900986E-03 2.064431E-03 2.087090E-03
|
|
2.534734E-03 2.682001E-03 3.504342E-03 3.626890E-03 3.660204E-03
|
|
3.663274E-03 4.741454E-03 4.885742E-03 4.924501E-03 4.926891E-03
|
|
5.316025E-03 5.400679E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.431172E+01 1.283318E+02 1.292168E+02 1.561184E+02 1.642471E+02
|
|
- 2.088111E+02 2.095149E+02 2.824537E+02 2.826553E+02 3.755221E+02
|
|
- 4.031674E+02 4.133438E+02 4.172181E+02 4.530902E+02 4.580632E+02
|
|
- 5.563098E+02 5.886311E+02 7.691142E+02 7.960104E+02 8.033219E+02
|
|
- 8.039957E+02 1.040629E+03 1.072297E+03 1.080803E+03 1.081328E+03
|
|
- 1.166733E+03 1.185312E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.35000
|
|
Phonon energies in Hartree :
|
|
2.792985E-04 5.276311E-04 5.505654E-04 6.771303E-04 7.306539E-04
|
|
9.911509E-04 9.971579E-04 1.293414E-03 1.308562E-03 1.686089E-03
|
|
1.861165E-03 1.862795E-03 1.882340E-03 2.062765E-03 2.100875E-03
|
|
2.511226E-03 2.731847E-03 3.481371E-03 3.619127E-03 3.662855E-03
|
|
3.671734E-03 4.743965E-03 4.874029E-03 4.935110E-03 4.937067E-03
|
|
5.291285E-03 5.417401E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.129894E+01 1.158016E+02 1.208351E+02 1.486129E+02 1.603600E+02
|
|
- 2.175325E+02 2.188509E+02 2.838715E+02 2.871961E+02 3.700539E+02
|
|
- 4.084785E+02 4.088362E+02 4.131259E+02 4.527247E+02 4.610887E+02
|
|
- 5.511504E+02 5.995712E+02 7.640725E+02 7.943066E+02 8.039037E+02
|
|
- 8.058526E+02 1.041180E+03 1.069726E+03 1.083131E+03 1.083561E+03
|
|
- 1.161303E+03 1.188982E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.30000
|
|
Phonon energies in Hartree :
|
|
2.591718E-04 4.531871E-04 4.985128E-04 6.576606E-04 7.152252E-04
|
|
1.030543E-03 1.031828E-03 1.295846E-03 1.341412E-03 1.664047E-03
|
|
1.835842E-03 1.856807E-03 1.887908E-03 2.059954E-03 2.115996E-03
|
|
2.492124E-03 2.785780E-03 3.450313E-03 3.612465E-03 3.666341E-03
|
|
3.679135E-03 4.747623E-03 4.862046E-03 4.942312E-03 4.953663E-03
|
|
5.265514E-03 5.432076E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.688163E+01 9.946307E+01 1.094109E+02 1.443398E+02 1.569738E+02
|
|
- 2.261782E+02 2.264601E+02 2.844054E+02 2.944059E+02 3.652161E+02
|
|
- 4.029208E+02 4.075219E+02 4.143480E+02 4.521077E+02 4.644073E+02
|
|
- 5.469580E+02 6.114081E+02 7.572561E+02 7.928443E+02 8.046689E+02
|
|
- 8.074769E+02 1.041983E+03 1.067096E+03 1.084712E+03 1.087203E+03
|
|
- 1.155647E+03 1.192203E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.25000
|
|
Phonon energies in Hartree :
|
|
2.323318E-04 3.725237E-04 4.340858E-04 6.455778E-04 7.026681E-04
|
|
1.057243E-03 1.069771E-03 1.294065E-03 1.382400E-03 1.647010E-03
|
|
1.808596E-03 1.826276E-03 1.911707E-03 2.055487E-03 2.131035E-03
|
|
2.476748E-03 2.842957E-03 3.412091E-03 3.607011E-03 3.670462E-03
|
|
3.685166E-03 4.752471E-03 4.849949E-03 4.948444E-03 4.973549E-03
|
|
5.238920E-03 5.444613E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.099093E+01 8.175951E+01 9.527083E+01 1.416879E+02 1.542178E+02
|
|
- 2.320381E+02 2.347876E+02 2.840145E+02 3.034017E+02 3.614770E+02
|
|
- 3.969410E+02 4.008213E+02 4.195712E+02 4.511273E+02 4.677081E+02
|
|
- 5.435834E+02 6.239570E+02 7.488673E+02 7.916474E+02 8.055733E+02
|
|
- 8.088005E+02 1.043047E+03 1.064441E+03 1.086058E+03 1.091568E+03
|
|
- 1.149810E+03 1.194954E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.20000
|
|
Phonon energies in Hartree :
|
|
1.987521E-04 2.910370E-04 3.593064E-04 6.385996E-04 6.921638E-04
|
|
1.075811E-03 1.106928E-03 1.287683E-03 1.427601E-03 1.636732E-03
|
|
1.780305E-03 1.792306E-03 1.933944E-03 2.049192E-03 2.144902E-03
|
|
2.464529E-03 2.902513E-03 3.367705E-03 3.602771E-03 3.674973E-03
|
|
3.689611E-03 4.758497E-03 4.837889E-03 4.953474E-03 4.996010E-03
|
|
5.211703E-03 5.454943E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.362104E+01 6.387523E+01 7.885864E+01 1.401564E+02 1.519124E+02
|
|
- 2.361133E+02 2.429427E+02 2.826137E+02 3.133222E+02 3.592212E+02
|
|
- 3.907317E+02 3.933658E+02 4.244517E+02 4.497456E+02 4.707515E+02
|
|
- 5.409015E+02 6.370279E+02 7.391258E+02 7.907167E+02 8.065634E+02
|
|
- 8.097761E+02 1.044369E+03 1.061794E+03 1.087162E+03 1.096497E+03
|
|
- 1.143837E+03 1.197222E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1563092282E-02
|
|
in units km/s: 3.41956
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.6798663860E-03
|
|
in SI units K : 214.68457
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2288869933E-02
|
|
in units km/s: 5.00734
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9955430954E-03
|
|
in SI units K : 314.36727
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2825777228E-02
|
|
in units km/s: 6.18193
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1229070717E-02
|
|
in SI units K : 388.10938
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.15000
|
|
Phonon energies in Hartree :
|
|
1.585671E-04 2.115080E-04 2.763784E-04 6.362857E-04 6.824780E-04
|
|
1.089283E-03 1.140917E-03 1.276841E-03 1.473700E-03 1.634387E-03
|
|
1.751708E-03 1.756242E-03 1.954506E-03 2.041044E-03 2.156730E-03
|
|
2.455097E-03 2.963602E-03 3.318168E-03 3.599668E-03 3.679595E-03
|
|
3.692364E-03 4.765638E-03 4.826010E-03 4.957386E-03 5.020412E-03
|
|
5.184060E-03 5.463019E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 3.480145E+01 4.642065E+01 6.065804E+01 1.396486E+02 1.497866E+02
|
|
- 2.390701E+02 2.504022E+02 2.802341E+02 3.234398E+02 3.587066E+02
|
|
- 3.844555E+02 3.854506E+02 4.289645E+02 4.479573E+02 4.733475E+02
|
|
- 5.388315E+02 6.504355E+02 7.282537E+02 7.900359E+02 8.075778E+02
|
|
- 8.103803E+02 1.045937E+03 1.059187E+03 1.088021E+03 1.101853E+03
|
|
- 1.137770E+03 1.198994E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1662741290E-02
|
|
in units km/s: 3.63756
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.7232086835E-03
|
|
in SI units K : 228.37097
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2217882766E-02
|
|
in units km/s: 4.85204
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9646672545E-03
|
|
in SI units K : 304.61746
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2898116169E-02
|
|
in units km/s: 6.34018
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1260534511E-02
|
|
in SI units K : 398.04484
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.10000
|
|
Phonon energies in Hartree :
|
|
1.119049E-04 1.356585E-04 1.874746E-04 6.383585E-04 6.726768E-04
|
|
1.098580E-03 1.171363E-03 1.262003E-03 1.517933E-03 1.640258E-03
|
|
1.719681E-03 1.723597E-03 1.973340E-03 2.031068E-03 2.165797E-03
|
|
2.448305E-03 3.025418E-03 3.264457E-03 3.597585E-03 3.684020E-03
|
|
3.693428E-03 4.773804E-03 4.814445E-03 4.960177E-03 5.046223E-03
|
|
5.156176E-03 5.468807E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.456030E+01 2.977360E+01 4.114592E+01 1.401035E+02 1.476355E+02
|
|
- 2.411104E+02 2.570844E+02 2.769777E+02 3.331479E+02 3.599950E+02
|
|
- 3.774263E+02 3.782859E+02 4.330981E+02 4.457679E+02 4.753376E+02
|
|
- 5.373407E+02 6.640025E+02 7.164654E+02 7.895787E+02 8.085488E+02
|
|
- 8.106137E+02 1.047729E+03 1.056649E+03 1.088633E+03 1.107518E+03
|
|
- 1.131650E+03 1.200264E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1760160468E-02
|
|
in units km/s: 3.85069
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.7655811176E-03
|
|
in SI units K : 241.75111
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2133781772E-02
|
|
in units km/s: 4.66806
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9280875596E-03
|
|
in SI units K : 293.06652
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2948800334E-02
|
|
in units km/s: 6.45106
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1282579569E-02
|
|
in SI units K : 405.00611
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.05000
|
|
Phonon energies in Hartree :
|
|
5.872727E-05 6.452349E-05 9.465251E-05 6.441759E-04 6.625471E-04
|
|
1.104081E-03 1.198437E-03 1.243739E-03 1.556069E-03 1.653644E-03
|
|
1.686293E-03 1.696966E-03 1.990422E-03 2.019295E-03 2.171511E-03
|
|
2.444171E-03 3.087182E-03 3.207491E-03 3.596397E-03 3.687923E-03
|
|
3.692904E-03 4.782884E-03 4.803323E-03 4.961848E-03 5.073014E-03
|
|
5.128237E-03 5.472288E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.288915E+01 1.416127E+01 2.077383E+01 1.413803E+02 1.454123E+02
|
|
- 2.423178E+02 2.630266E+02 2.729692E+02 3.415177E+02 3.629328E+02
|
|
- 3.700985E+02 3.724411E+02 4.368472E+02 4.431839E+02 4.765916E+02
|
|
- 5.364335E+02 6.775581E+02 7.039630E+02 7.893178E+02 8.094055E+02
|
|
- 8.104988E+02 1.049722E+03 1.054207E+03 1.089000E+03 1.113398E+03
|
|
- 1.125518E+03 1.201028E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1847450311E-02
|
|
in units km/s: 4.04165
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8035478012E-03
|
|
in SI units K : 253.74003
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2029788486E-02
|
|
in units km/s: 4.44055
|
|
Partial Debye temperature for this q and mode:
|
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in atomic units: 0.8828557201E-03
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in SI units K : 278.78346
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Speed of sound for this q and mode:
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in atomic units: 0.2977591481E-02
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in units km/s: 6.51405
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1295102267E-02
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in SI units K : 408.96047
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================================================================================
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Mode effective charges
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Mode number. x y z length
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- 1 -0.000001 -0.001275 0.000000 0.001275
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- 2 -0.001275 0.000001 -0.000000 0.001275
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; 3 -0.000000 0.000000 -0.001975 0.001975
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- 4 -0.053769 -0.047744 -0.000000 0.071907
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- 5 -0.047744 0.053769 0.000000 0.071907
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; 6 -0.000000 -0.000000 0.000035 0.000035
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- 7 -0.257336 -0.467715 0.000000 0.533835
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- 8 -0.467715 0.257336 -0.000000 0.533835
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; 9 0.000000 -0.000000 1.884827 1.884827
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; 10 -0.000000 -0.000000 -0.000774 0.000774
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- 11 -0.765113 -1.288850 -0.000000 1.498843
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- 12 -1.288850 0.765113 0.000000 1.498843
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- 13 2.142942 -1.049166 -0.000000 2.385990
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- 14 1.049166 2.142942 0.000000 2.385990
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; 15 -0.000000 -0.000000 -0.000776 0.000776
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; 16 0.000000 -0.000000 2.440426 2.440426
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- 17 -0.653936 0.302544 0.000000 0.720532
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- 18 -0.302544 -0.653936 -0.000000 0.720532
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; 19 0.000000 -0.000000 3.074391 3.074391
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- 20 1.682015 -0.765654 -0.000000 1.848080
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- 21 0.765654 1.682015 0.000000 1.848080
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- 22 5.017332 -2.273264 0.000000 5.508299
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- 23 2.273264 5.017332 -0.000000 5.508299
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; 24 0.000000 -0.000000 -5.310555 5.310555
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; 25 0.000000 0.000000 0.000088 0.000088
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- 26 -0.506388 -1.120679 -0.000000 1.229776
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- 27 -1.120679 0.506388 0.000000 1.229776
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Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs()<tol14.
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Mode number. xx yy zz xy xz yz trace
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- 1 Real 0.0000E+00 4.4517E-11 0.0000E+00 4.1043E-14 0.0000E+00 0.0000E+00 4.4517E-11
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 2 Real 4.4517E-11 0.0000E+00 0.0000E+00 -4.1043E-14 0.0000E+00 0.0000E+00 4.4517E-11
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 3 Real 0.0000E+00 0.0000E+00 1.0686E-10 0.0000E+00 0.0000E+00 0.0000E+00 1.0686E-10
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 4 Real 9.6594E-08 7.6161E-08 0.0000E+00 8.5771E-08 0.0000E+00 0.0000E+00 1.7276E-07
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 5 Real 7.6161E-08 9.6594E-08 0.0000E+00 -8.5771E-08 0.0000E+00 0.0000E+00 1.7276E-07
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 6 Real 0.0000E+00 0.0000E+00 3.6660E-14 0.0000E+00 0.0000E+00 0.0000E+00 3.6660E-14
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 7 Real 2.1515E-06 7.1073E-06 0.0000E+00 3.9104E-06 0.0000E+00 0.0000E+00 9.2588E-06
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 8 Real 7.1073E-06 2.1515E-06 0.0000E+00 -3.9104E-06 0.0000E+00 0.0000E+00 9.2588E-06
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 9 Real 0.0000E+00 0.0000E+00 1.1530E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.1530E-04
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 10 Real 0.0000E+00 0.0000E+00 1.7179E-11 0.0000E+00 0.0000E+00 0.0000E+00 1.7179E-11
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 11 Real 1.7010E-05 4.8267E-05 0.0000E+00 2.8653E-05 0.0000E+00 0.0000E+00 6.5276E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 12 Real 4.8267E-05 1.7010E-05 0.0000E+00 -2.8653E-05 0.0000E+00 0.0000E+00 6.5276E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 13 Real 1.4309E-04 3.4299E-05 0.0000E+00 -7.0057E-05 0.0000E+00 0.0000E+00 1.7739E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 14 Real 3.4299E-05 1.4309E-04 0.0000E+00 7.0057E-05 0.0000E+00 0.0000E+00 1.7739E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 15 Real 0.0000E+00 0.0000E+00 2.0170E-11 0.0000E+00 0.0000E+00 0.0000E+00 2.0170E-11
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 16 Real 0.0000E+00 0.0000E+00 1.7979E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.7979E-04
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 17 Real 1.0660E-05 2.2817E-06 0.0000E+00 -4.9317E-06 0.0000E+00 0.0000E+00 1.2941E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 18 Real 2.2817E-06 1.0660E-05 0.0000E+00 4.9317E-06 0.0000E+00 0.0000E+00 1.2941E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 19 Real 0.0000E+00 0.0000E+00 2.0306E-04 0.0000E+00 2.5344E-14 -2.1642E-14 2.0306E-04
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 20 Real 6.6012E-05 1.3678E-05 0.0000E+00 -3.0049E-05 -3.0363E-14 1.3821E-14 7.9690E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 21 Real 1.3678E-05 6.6012E-05 0.0000E+00 3.0049E-05 0.0000E+00 0.0000E+00 7.9690E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 22 Real 7.7185E-04 1.5845E-04 0.0000E+00 -3.4971E-04 8.3115E-14 -3.7658E-14 9.3030E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 23 Real 1.5845E-04 7.7185E-04 0.0000E+00 3.4971E-04 -1.6581E-14 -3.6596E-14 9.3030E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 24 Real 0.0000E+00 0.0000E+00 8.5779E-04 0.0000E+00 -3.3410E-14 4.2662E-14 8.5779E-04
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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; 25 Real 0.0000E+00 0.0000E+00 2.4068E-13 0.0000E+00 0.0000E+00 0.0000E+00 2.4068E-13
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; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 26 Real 8.1781E-06 4.0054E-05 0.0000E+00 1.8099E-05 0.0000E+00 1.0191E-14 4.8232E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 27 Real 4.0054E-05 8.1781E-06 0.0000E+00 -1.8099E-05 -3.1655E-14 1.4304E-14 4.8232E-05
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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Electronic dielectric tensor
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2.59649421 -0.00000000 -0.00000000
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-0.00000000 2.59649421 -0.00000000
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-0.00000000 0.00000000 2.60612930
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Relaxed ion dielectric tensor
|
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4.75336339 -0.00000000 0.00000000
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-0.00000000 4.75336339 -0.00000000
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0.00000000 -0.00000000 5.01028496
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Frequency dependent dielectric constant:
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Full dielectric tensor at frequency 0.0000E+00 Hartree
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4.75336339 -0.00000000 0.00000000
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-0.00000000 4.75336339 -0.00000000
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0.00000000 -0.00000000 5.01028496
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================================================================================
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Treat the second list of vectors
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Phonon at Gamma, with non-analyticity in the
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direction (cartesian coordinates) 0.00000 0.00000 1.00000
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Phonon energies in Hartree :
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-8.269578E-06 -8.269576E-06 -3.401429E-06 6.526687E-04 6.526687E-04
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1.105907E-03 1.222499E-03 1.222499E-03 1.574501E-03 1.669462E-03
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1.673116E-03 1.673116E-03 2.005742E-03 2.005742E-03 2.173465E-03
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2.442779E-03 3.148131E-03 3.148131E-03 3.596012E-03 3.690984E-03
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3.690984E-03 4.792763E-03 4.792763E-03 4.962405E-03 5.100442E-03
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5.100442E-03 5.473449E-03
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Phonon frequencies in cm-1 :
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- -1.814963E+00 -1.814962E+00 -7.465275E-01 1.432442E+02 1.432442E+02
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- 2.427185E+02 2.683076E+02 2.683076E+02 3.455630E+02 3.664046E+02
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- 3.672064E+02 3.672064E+02 4.402096E+02 4.402096E+02 4.770204E+02
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- 5.361280E+02 6.909349E+02 6.909349E+02 7.892333E+02 8.100774E+02
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- 8.100774E+02 1.051890E+03 1.051890E+03 1.089122E+03 1.119418E+03
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- 1.119418E+03 1.201283E+03
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Generalized Lyddane-Sachs-Teller relation at zero frequency :
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Direction Dielectric constant
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0.00000 0.00000 1.00000 5.01028515
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-
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- Proc. 0 individual time (sec): cpu= 15.8 wall= 16.0
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================================================================================
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+Total cpu time 15.841 and wall time 15.981 sec
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anaddb : the run completed succesfully.
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