mirror of https://github.com/abinit/abinit.git
1490 lines
83 KiB
Plaintext
1490 lines
83 KiB
Plaintext
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.Version 10.2.4.2 of ANADDB, released Nov 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 : Tue 19 Nov 2024.
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- ( at 18h40 )
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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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symdynmat 0
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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 6.00000000E-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 12 12 12
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ngrids 3
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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)= 9.0985400 0.0000000 0.0000000 G(1)= 0.1099077 0.0634553 0.0000000
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R(2)= -4.5492700 7.8795668 0.0000000 G(2)= 0.0000000 0.1269105 0.0000000
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R(3)= 0.0000000 0.0000000 10.0573000 G(3)= 0.0000000 0.0000000 0.0994303
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Unit cell volume ucvol= 7.2103352E+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) 0.4613912 -0.0000000 0.1666667 no
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2) -0.0000000 0.4613912 0.8333333 no
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3) 0.5386088 0.5386088 0.5000000 no
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4) 0.4097731 0.2815209 0.2747237 no
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5) 0.7184791 0.1282521 0.9413904 no
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6) 0.8717479 0.5902269 0.6080571 no
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7) 0.2815209 0.4097731 0.7252763 no
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8) 0.1282521 0.7184791 0.0586096 no
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9) 0.5902269 0.8717479 0.3919429 no
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DDB file with 3 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 0.050612 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 0.050612 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 0.035845 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 3.016336E+00 3.866297E-18 0.000000E+00
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1 2 4.423283E-17 3.633411E+00 2.815603E-01
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1 3 -2.926185E-18 -3.238058E-01 3.452567E+00
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2 1 3.479143E+00 2.672014E-01 -2.438383E-01
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2 2 2.672014E-01 3.170605E+00 -1.407801E-01
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2 3 2.804240E-01 1.619029E-01 3.452567E+00
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3 1 3.479143E+00 -2.672014E-01 2.438383E-01
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3 2 -2.672014E-01 3.170605E+00 -1.407801E-01
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3 3 -2.804240E-01 1.619029E-01 3.452567E+00
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4 1 -1.325799E+00 4.287908E-01 2.222145E-01
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4 2 4.801308E-01 -1.999075E+00 -7.184202E-01
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4 3 2.982310E-01 -6.789314E-01 -1.726284E+00
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5 1 -1.437181E+00 -5.444371E-01 5.110629E-01
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5 2 -4.930971E-01 -1.887693E+00 5.516535E-01
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5 3 4.388564E-01 5.977413E-01 -1.726284E+00
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6 1 -2.224330E+00 3.863631E-02 -7.332774E-01
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6 2 8.997626E-02 -1.100544E+00 1.667667E-01
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6 3 -7.370874E-01 8.119013E-02 -1.726284E+00
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7 1 -2.224330E+00 -3.863631E-02 7.332774E-01
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7 2 -8.997626E-02 -1.100544E+00 1.667667E-01
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7 3 7.370874E-01 8.119013E-02 -1.726284E+00
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8 1 -1.325799E+00 -4.287908E-01 -2.222145E-01
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8 2 -4.801308E-01 -1.999075E+00 -7.184202E-01
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8 3 -2.982310E-01 -6.789314E-01 -1.726284E+00
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9 1 -1.437181E+00 5.444371E-01 -5.110629E-01
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9 2 4.930971E-01 -1.887693E+00 5.516535E-01
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9 3 -4.388564E-01 5.977413E-01 -1.726284E+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 0.036 and twall 0.037 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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NOTE: Open file ifcinfo.out, for the output of interatomic force constants. This is because prt_ifc==1.
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NOTE: Open file outfile.forceconstants_ABINIT, for the output of interatomic force constants in TDEP format. This is because prt_ifc==1.
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generic atom number 1
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with cartesian coordinates 4.19798664E+00 -1.81969603E-09 1.67621667E+00
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Third atom defining local coordinates :
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ib = 8 irpt = 18
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1 interaction with atom 1 cell 18
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with coordinates 4.197987E+00 -1.819696E-09 1.676217E+00
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and distance 0.000000E+00
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0.46438 0.00000 -0.00000 -0.15307 0.00000 0.00000 0.61745 0.00000 -0.00000
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0.00000 0.50444 0.01984 0.00000 -0.15536 0.12077 0.00000 0.65980 -0.10092
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-0.00090 0.01941 0.49356 0.00000 -0.11824 -0.15026 -0.00090 0.13766 0.64382
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Traces (and ratios) :
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1.46238 -0.45869 1.92107
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1.00000 -0.31366 1.31366
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Transformation to local coordinates
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First local vector : 0.000000 -0.898020 -0.439954
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Second local vector : -1.000000 0.000000 -0.000000
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Third local vector : 0.000000 0.439954 -0.898020
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0.51784 -0.00040 0.00795 -0.15337 0.00000 0.12229 0.67122 -0.00040 -0.11434
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0.00000 0.46438 -0.00000 0.00000 -0.15307 -0.00000 0.00000 0.61745 -0.00000
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0.00751 -0.00081 0.48015 -0.11672 -0.00000 -0.15225 0.12423 -0.00081 0.63240
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Ratio with respect to the (1,1) element
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1.00000 -0.00077 0.01534 -0.29618 0.00000 0.23615 1.29618 -0.00077 -0.22081
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0.00000 0.89676 -0.00000 0.00000 -0.29560 -0.00000 0.00000 1.19236 -0.00000
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0.01451 -0.00157 0.92722 -0.22539 -0.00000 -0.29400 0.23991 -0.00157 1.22122
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2 interaction with atom 4 cell 18
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with coordinates 2.447622E+00 2.218263E+00 2.762979E+00
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and distance 3.027461E+00
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-0.11326 0.10010 0.05064 0.02950 -0.11362 -0.03988 -0.14275 0.21372 0.09051
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0.09794 -0.15471 -0.06177 -0.12799 0.12932 0.05826 0.22593 -0.28402 -0.12003
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0.04794 -0.06057 -0.06364 -0.08248 0.10904 -0.02649 0.13043 -0.16960 -0.03715
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Traces (and ratios) :
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-0.33160 0.13232 -0.46393
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1.00000 -0.39904 1.39904
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Transformation to local coordinates
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First local vector : -0.578163 0.732714 0.358968
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Second local vector : 0.312081 0.605089 -0.732443
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Third local vector : -0.753879 -0.311444 -0.578506
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-0.26565 0.00276 0.00000 0.24762 0.03575 0.01119 -0.51327 -0.03299 -0.01119
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0.00227 -0.03273 -0.00043 -0.00749 -0.05579 -0.00697 0.00976 0.02306 0.00654
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-0.00359 0.00007 -0.03322 -0.04097 -0.01027 -0.05951 0.03737 0.01034 0.02629
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Ratio with respect to the longitudinal ifc
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1.00000 -0.01040 0.00000 -0.93214 -0.13457 -0.04211 1.93214 0.12417 0.04211
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-0.00853 0.12321 0.00163 0.02819 0.21002 0.02625 -0.03672 -0.08681 -0.02462
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0.01352 -0.00025 0.12506 0.15421 0.03866 0.22401 -0.14069 -0.03891 -0.09895
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3 interaction with atom 8 cell 18
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with coordinates 2.447622E+00 -2.218263E+00 5.894543E-01
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and distance 3.027461E+00
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-0.11326 -0.10010 -0.05064 0.02950 0.11362 0.03988 -0.14275 -0.21372 -0.09051
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-0.09794 -0.15471 -0.06177 0.12799 0.12932 0.05826 -0.22593 -0.28402 -0.12003
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-0.04794 -0.06056 -0.06364 0.08248 0.10904 -0.02649 -0.13043 -0.16959 -0.03715
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Traces (and ratios) :
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-0.33160 0.13232 -0.46392
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1.00000 -0.39904 1.39904
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Transformation to local coordinates
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First local vector : -0.578163 -0.732714 -0.358968
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Second local vector : 0.312713 -0.605350 0.731958
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Third local vector : -0.753617 0.310936 0.579120
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-0.26565 0.00276 0.00000 0.24762 0.03574 0.01122 -0.51327 -0.03297 -0.01122
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0.00226 -0.03274 -0.00043 -0.00745 -0.05578 -0.00697 0.00972 0.02304 0.00654
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-0.00360 0.00006 -0.03322 -0.04097 -0.01027 -0.05952 0.03738 0.01033 0.02630
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Ratio with respect to the longitudinal ifc
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1.00000 -0.01040 0.00000 -0.93215 -0.13453 -0.04222 1.93215 0.12413 0.04222
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-0.00852 0.12323 0.00161 0.02806 0.20997 0.02624 -0.03658 -0.08674 -0.02462
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0.01353 -0.00024 0.12505 0.15424 0.03864 0.22407 -0.14071 -0.03889 -0.09902
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4 interaction with atom 9 cell 26
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with coordinates 5.953657E+00 -1.010571E+00 3.941888E+00
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and distance 3.039226E+00
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-0.10722 0.04504 -0.09624 0.04215 -0.03351 0.12993 -0.14937 0.07855 -0.22617
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0.04173 -0.05983 0.05218 -0.07735 -0.03845 -0.11400 0.11908 -0.02137 0.16619
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-0.09639 0.05469 -0.15640 0.10970 -0.04984 0.10887 -0.20608 0.10453 -0.26527
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Traces (and ratios) :
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-0.32345 0.11257 -0.43601
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1.00000 -0.34802 1.34802
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Transformation to local coordinates
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First local vector : 0.577670 -0.332509 0.745476
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Second local vector : -0.060506 0.893316 0.445337
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Third local vector : -0.814025 -0.302363 0.495923
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-0.25542 0.00196 0.00000 0.23541 0.03942 0.00217 -0.49083 -0.03745 -0.00217
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-0.00177 -0.03613 0.00040 -0.04068 -0.07458 0.00468 0.03891 0.03845 -0.00428
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0.00150 -0.00067 -0.03189 0.00750 0.00234 -0.04826 -0.00600 -0.00301 0.01637
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00769 0.00000 -0.92167 -0.15432 -0.00848 1.92167 0.14663 0.00848
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0.00692 0.14147 -0.00157 0.15925 0.29200 -0.01832 -0.15233 -0.15053 0.01675
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-0.00586 0.00264 0.12486 -0.02937 -0.00915 0.18896 0.02351 0.01178 -0.06410
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5 interaction with atom 5 cell 26
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with coordinates 5.953657E+00 1.010571E+00 -5.894543E-01
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and distance 3.039226E+00
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-0.10722 -0.04504 0.09624 0.04215 0.03351 -0.12993 -0.14937 -0.07855 0.22617
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-0.04173 -0.05983 0.05218 0.07735 -0.03845 -0.11400 -0.11908 -0.02137 0.16618
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0.09649 0.05463 -0.15652 -0.10970 -0.04984 0.10887 0.20619 0.10447 -0.26539
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Traces (and ratios) :
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-0.32357 0.11257 -0.43614
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1.00000 -0.34788 1.34788
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Transformation to local coordinates
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First local vector : 0.577670 0.332509 -0.745476
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Second local vector : -0.074707 -0.887902 -0.453927
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Third local vector : -0.812844 0.317912 -0.488074
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-0.25552 0.00189 0.00000 0.23541 0.03945 0.00148 -0.49094 -0.03756 -0.00148
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-0.00180 -0.03618 0.00050 -0.04054 -0.07445 0.00514 0.03874 0.03827 -0.00464
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0.00146 -0.00065 -0.03187 0.00821 0.00279 -0.04840 -0.00675 -0.00344 0.01653
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Ratio with respect to the longitudinal ifc
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1.00000 -0.00738 0.00000 -0.92130 -0.15438 -0.00578 1.92130 0.14700 0.00578
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0.00706 0.14161 -0.00194 0.15865 0.29137 -0.02010 -0.15159 -0.14977 0.01816
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-0.00572 0.00254 0.12471 -0.03213 -0.01093 0.18940 0.02641 0.01347 -0.06469
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6 interaction with atom 3 cell 26
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with coordinates 6.999547E+00 -3.635563E+00 5.028650E+00
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and distance 5.683737E+00
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-0.01317 0.02070 -0.02380 0.00302 0.02654 -0.02719 -0.01620 -0.00584 0.00340
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0.03716 -0.02200 0.04587 0.01993 -0.00674 0.02900 0.01722 -0.01526 0.01686
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-0.02024 0.02499 -0.01880 -0.01887 0.02811 -0.00018 -0.00137 -0.00312 -0.01863
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Traces (and ratios) :
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-0.05397 -0.00389 -0.05008
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1.00000 0.07209 0.92791
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Transformation to local coordinates
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First local vector : 0.492908 -0.639643 0.589829
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Second local vector : -0.345643 -0.766066 -0.541917
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Third local vector : 0.798481 0.063245 -0.598688
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-0.07652 0.01297 0.00000 -0.05168 -0.00091 0.00346 -0.02484 0.01388 -0.00346
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-0.01378 0.01648 -0.00057 0.00180 0.02374 0.00154 -0.01559 -0.00726 -0.00210
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-0.00102 0.00112 0.00607 -0.00680 0.00253 0.02404 0.00578 -0.00140 -0.01798
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Ratio with respect to the longitudinal ifc
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1.00000 -0.16946 0.00000 0.67535 0.01190 -0.04525 0.32465 -0.18136 0.04525
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0.18013 -0.21540 0.00740 -0.02356 -0.31026 -0.02011 0.20369 0.09486 0.02750
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0.01338 -0.01467 -0.07928 0.08887 -0.03300 -0.31424 -0.07548 0.01833 0.23497
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7 interaction with atom 3 cell 29
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with coordinates 2.450277E+00 4.244004E+00 5.028650E+00
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and distance 5.683737E+00
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|
0.00526 0.01006 0.01152 0.01582 0.01915 0.01491 -0.01056 -0.00909 -0.00339
|
|
0.02651 -0.04043 -0.03002 0.01254 -0.01954 -0.03040 0.01397 -0.02089 0.00038
|
|
0.02782 -0.04354 -0.01880 0.01152 -0.03805 -0.00018 0.01630 -0.00549 -0.01863
|
|
Traces (and ratios) :
|
|
-0.05397 -0.00389 -0.05008
|
|
1.00000 0.07209 0.92791
|
|
Transformation to local coordinates
|
|
First local vector : -0.307493 0.746692 0.589829
|
|
Second local vector : 0.800318 -0.132358 0.584785
|
|
Third local vector : 0.514723 0.651868 -0.556892
|
|
-0.07652 0.01382 0.00000 -0.05168 -0.00129 -0.00691 -0.02484 0.01512 0.00691
|
|
-0.01293 0.01647 -0.00035 0.00065 0.02404 -0.00253 -0.01358 -0.00758 0.00218
|
|
-0.00096 0.00134 0.00608 0.00352 -0.00154 0.02374 -0.00448 0.00288 -0.01766
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.18063 0.00000 0.67535 0.01691 0.09037 0.32465 -0.19754 -0.09037
|
|
0.16899 -0.21519 0.00457 -0.00852 -0.31421 0.03300 0.17751 0.09901 -0.02843
|
|
0.01256 -0.01750 -0.07949 -0.04601 0.02011 -0.31030 0.05856 -0.03761 0.23081
|
|
|
|
8 interaction with atom 2 cell 26
|
|
with coordinates 6.999547E+00 3.635563E+00 -1.676217E+00
|
|
and distance 5.683737E+00
|
|
-0.01317 -0.02070 0.02380 0.00302 -0.02654 0.02719 -0.01620 0.00584 -0.00340
|
|
-0.03716 -0.02200 0.04587 -0.01993 -0.00674 0.02900 -0.01722 -0.01526 0.01686
|
|
0.02024 0.02499 -0.01880 0.01887 0.02811 -0.00018 0.00137 -0.00312 -0.01863
|
|
Traces (and ratios) :
|
|
-0.05397 -0.00389 -0.05008
|
|
1.00000 0.07209 0.92791
|
|
Transformation to local coordinates
|
|
First local vector : 0.492908 0.639643 -0.589829
|
|
Second local vector : -0.345643 0.766066 0.541917
|
|
Third local vector : 0.798481 -0.063245 0.598689
|
|
-0.07652 0.01297 0.00000 -0.05168 -0.00091 0.00346 -0.02484 0.01388 -0.00346
|
|
-0.01378 0.01648 -0.00057 0.00180 0.02374 0.00154 -0.01559 -0.00726 -0.00210
|
|
-0.00102 0.00112 0.00607 -0.00680 0.00253 0.02404 0.00578 -0.00140 -0.01798
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.16946 0.00000 0.67535 0.01190 -0.04525 0.32465 -0.18136 0.04525
|
|
0.18013 -0.21540 0.00740 -0.02356 -0.31026 -0.02011 0.20369 0.09486 0.02751
|
|
0.01338 -0.01467 -0.07928 0.08887 -0.03300 -0.31424 -0.07548 0.01833 0.23497
|
|
|
|
9 interaction with atom 2 cell 15
|
|
with coordinates 2.450277E+00 -4.244004E+00 -1.676217E+00
|
|
and distance 5.683737E+00
|
|
0.00526 -0.01006 -0.01152 0.01582 -0.01915 -0.01491 -0.01056 0.00909 0.00339
|
|
-0.02651 -0.04043 -0.03002 -0.01254 -0.01954 -0.03040 -0.01397 -0.02089 0.00038
|
|
-0.02782 -0.04354 -0.01880 -0.01152 -0.03805 -0.00018 -0.01630 -0.00549 -0.01863
|
|
Traces (and ratios) :
|
|
-0.05397 -0.00389 -0.05008
|
|
1.00000 0.07209 0.92791
|
|
Transformation to local coordinates
|
|
First local vector : -0.307493 -0.746692 -0.589829
|
|
Second local vector : 0.800321 0.132354 -0.584781
|
|
Third local vector : 0.514718 -0.651869 0.556896
|
|
-0.07652 0.01382 0.00000 -0.05168 -0.00129 -0.00691 -0.02484 0.01512 0.00691
|
|
-0.01293 0.01647 -0.00035 0.00065 0.02404 -0.00253 -0.01358 -0.00758 0.00218
|
|
-0.00096 0.00134 0.00608 0.00352 -0.00154 0.02374 -0.00448 0.00288 -0.01766
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.18063 0.00000 0.67535 0.01691 0.09037 0.32465 -0.19754 -0.09037
|
|
0.16899 -0.21519 0.00458 -0.00852 -0.31421 0.03300 0.17751 0.09901 -0.02843
|
|
0.01255 -0.01749 -0.07949 -0.04601 0.02011 -0.31030 0.05856 -0.03760 0.23081
|
|
|
|
10 interaction with atom 4 cell 15
|
|
with coordinates 6.996892E+00 -5.661304E+00 2.762979E+00
|
|
and distance 6.408220E+00
|
|
0.00230 -0.00708 0.00385 -0.00054 -0.01063 0.00448 0.00284 0.00355 -0.00063
|
|
-0.01382 0.00854 -0.01611 -0.00880 0.01516 -0.00986 -0.00502 -0.00662 -0.00625
|
|
-0.00394 -0.00102 -0.00990 -0.00127 0.00186 -0.01014 -0.00268 -0.00288 0.00024
|
|
Traces (and ratios) :
|
|
0.00094 0.00449 -0.00355
|
|
1.00000 4.78085 -3.78085
|
|
Transformation to local coordinates
|
|
First local vector : 0.436768 -0.883444 0.169589
|
|
Second local vector : 0.375067 0.350193 0.858306
|
|
Third local vector : -0.817654 -0.311273 0.484304
|
|
0.01744 0.01313 0.00000 0.02037 0.00422 0.00386 -0.00293 0.00892 -0.00386
|
|
-0.00489 -0.01385 0.00004 -0.00627 -0.00961 -0.00241 0.00138 -0.00424 0.00245
|
|
-0.00260 -0.00140 -0.00266 -0.00412 -0.00206 -0.00628 0.00152 0.00066 0.00362
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.75287 0.00000 1.16802 0.24167 0.22140 -0.16802 0.51121 -0.22140
|
|
-0.28030 -0.79380 0.00213 -0.35919 -0.55078 -0.13835 0.07889 -0.24302 0.14047
|
|
-0.14934 -0.08011 -0.15241 -0.23645 -0.11802 -0.36011 0.08711 0.03791 0.20770
|
|
|
|
11 interaction with atom 8 cell 29
|
|
with coordinates 6.996892E+00 5.661304E+00 5.894543E-01
|
|
and distance 6.408220E+00
|
|
0.00230 0.00708 -0.00385 -0.00054 0.01063 -0.00448 0.00283 -0.00355 0.00063
|
|
0.01382 0.00854 -0.01611 0.00880 0.01516 -0.00986 0.00502 -0.00662 -0.00625
|
|
0.00394 -0.00101 -0.00990 0.00127 0.00186 -0.01014 0.00267 -0.00287 0.00024
|
|
Traces (and ratios) :
|
|
0.00094 0.00449 -0.00354
|
|
1.00000 4.77002 -3.77002
|
|
Transformation to local coordinates
|
|
First local vector : 0.436768 0.883444 -0.169589
|
|
Second local vector : 0.375086 -0.350201 -0.858295
|
|
Third local vector : -0.817645 0.311265 -0.484324
|
|
0.01744 0.01313 0.00000 0.02037 0.00422 0.00386 -0.00293 0.00892 -0.00386
|
|
-0.00490 -0.01384 0.00003 -0.00627 -0.00961 -0.00241 0.00137 -0.00423 0.00245
|
|
-0.00261 -0.00139 -0.00266 -0.00412 -0.00206 -0.00628 0.00152 0.00066 0.00362
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.75303 0.00000 1.16814 0.24169 0.22143 -0.16814 0.51134 -0.22143
|
|
-0.28075 -0.79355 0.00193 -0.35922 -0.55083 -0.13836 0.07847 -0.24271 0.14029
|
|
-0.14960 -0.07995 -0.15254 -0.23648 -0.11804 -0.36015 0.08688 0.03809 0.20761
|
|
|
|
12 interaction with atom 6 cell 19
|
|
with coordinates 6.972612E-01 -3.228834E+00 6.115412E+00
|
|
and distance 6.510523E+00
|
|
-0.00479 0.00346 -0.00770 -0.00483 0.00471 -0.01098 0.00003 -0.00124 0.00327
|
|
0.00366 -0.00100 -0.00402 0.00469 -0.00141 -0.00524 -0.00102 0.00041 0.00121
|
|
-0.00691 -0.00470 -0.00131 -0.00886 -0.00589 0.00017 0.00195 0.00119 -0.00148
|
|
Traces (and ratios) :
|
|
-0.00711 -0.00607 -0.00104
|
|
1.00000 0.85397 0.14603
|
|
Transformation to local coordinates
|
|
First local vector : -0.537703 -0.495941 0.681849
|
|
Second local vector : 0.456057 -0.851269 -0.259524
|
|
Third local vector : 0.709146 0.171415 0.683907
|
|
0.00797 0.00073 0.00000 0.01188 0.00011 0.00080 -0.00391 0.00062 -0.00080
|
|
0.00025 -0.00478 -0.00169 -0.00073 -0.00577 -0.00233 0.00098 0.00100 0.00064
|
|
-0.00031 -0.00080 -0.01030 -0.00071 -0.00094 -0.01217 0.00040 0.00014 0.00188
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.09132 0.00000 1.49082 0.01400 0.10028 -0.49082 0.07732 -0.10028
|
|
0.03103 -0.59956 -0.21248 -0.09192 -0.72478 -0.29224 0.12296 0.12522 0.07976
|
|
-0.03937 -0.10023 -1.29234 -0.08940 -0.11788 -1.52770 0.05003 0.01765 0.23536
|
|
|
|
13 interaction with atom 7 cell 18
|
|
with coordinates 6.972612E-01 3.228834E+00 -2.762979E+00
|
|
and distance 6.510523E+00
|
|
-0.00479 -0.00346 0.00770 -0.00483 -0.00471 0.01098 0.00003 0.00124 -0.00327
|
|
-0.00366 -0.00100 -0.00402 -0.00469 -0.00141 -0.00524 0.00102 0.00041 0.00121
|
|
0.00692 -0.00469 -0.00131 0.00886 -0.00589 0.00017 -0.00194 0.00120 -0.00148
|
|
Traces (and ratios) :
|
|
-0.00711 -0.00607 -0.00104
|
|
1.00000 0.85361 0.14639
|
|
Transformation to local coordinates
|
|
First local vector : -0.537703 0.495941 -0.681849
|
|
Second local vector : 0.453583 0.851862 0.261906
|
|
Third local vector : 0.710731 -0.168448 -0.682998
|
|
0.00797 0.00072 0.00000 0.01188 0.00011 0.00080 -0.00391 0.00061 -0.00080
|
|
0.00025 -0.00477 -0.00167 -0.00073 -0.00576 -0.00231 0.00098 0.00100 0.00063
|
|
-0.00031 -0.00078 -0.01031 -0.00071 -0.00092 -0.01218 0.00040 0.00013 0.00187
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.09067 0.00000 1.49123 0.01366 0.10035 -0.49123 0.07701 -0.10035
|
|
0.03129 -0.59837 -0.20998 -0.09164 -0.72356 -0.28951 0.12293 0.12518 0.07953
|
|
-0.03954 -0.09851 -1.29415 -0.08975 -0.11511 -1.52954 0.05021 0.01660 0.23539
|
|
|
|
14 interaction with atom 6 cell 30
|
|
with coordinates 5.246531E+00 4.650733E+00 6.115412E+00
|
|
and distance 6.514232E+00
|
|
-0.01350 0.01127 0.00376 -0.00790 0.00984 0.00384 -0.00560 0.00142 -0.00008
|
|
-0.00175 0.00304 0.00602 0.00178 0.00229 0.00729 -0.00353 0.00075 -0.00127
|
|
-0.00908 0.01479 0.00527 -0.00062 0.01446 0.00257 -0.00846 0.00034 0.00270
|
|
Traces (and ratios) :
|
|
-0.00520 -0.00305 -0.00214
|
|
1.00000 0.58716 0.41284
|
|
Transformation to local coordinates
|
|
First local vector : 0.160962 0.713934 0.681461
|
|
Second local vector : -0.946497 0.307339 -0.098421
|
|
Third local vector : -0.279706 -0.629159 0.725206
|
|
0.01428 0.01258 0.00000 0.01442 0.00368 -0.00261 -0.00014 0.00891 0.00261
|
|
-0.00739 -0.01565 0.00175 -0.00699 -0.01058 0.00285 -0.00040 -0.00508 -0.00111
|
|
0.00308 0.00346 -0.00383 0.00200 0.00170 -0.00690 0.00107 0.00176 0.00307
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.88101 0.00000 1.00964 0.25732 -0.18268 -0.00964 0.62369 0.18268
|
|
-0.51729 -1.09585 0.12238 -0.48919 -0.74046 0.19985 -0.02810 -0.35539 -0.07747
|
|
0.21531 0.24225 -0.26789 0.14032 0.11932 -0.48276 0.07499 0.12293 0.21487
|
|
|
|
15 interaction with atom 7 cell 15
|
|
with coordinates 5.246531E+00 -4.650733E+00 -2.762979E+00
|
|
and distance 6.514232E+00
|
|
-0.01350 -0.01127 -0.00376 -0.00790 -0.00984 -0.00384 -0.00560 -0.00142 0.00008
|
|
0.00175 0.00304 0.00602 -0.00178 0.00229 0.00729 0.00353 0.00075 -0.00127
|
|
0.00909 0.01480 0.00527 0.00062 0.01446 0.00257 0.00846 0.00035 0.00270
|
|
Traces (and ratios) :
|
|
-0.00520 -0.00305 -0.00215
|
|
1.00000 0.58687 0.41313
|
|
Transformation to local coordinates
|
|
First local vector : 0.160962 -0.713934 -0.681461
|
|
Second local vector : -0.946414 -0.307525 0.098634
|
|
Third local vector : -0.279985 0.629068 -0.725177
|
|
0.01429 0.01259 0.00000 0.01442 0.00368 -0.00261 -0.00014 0.00891 0.00261
|
|
-0.00739 -0.01565 0.00175 -0.00699 -0.01058 0.00285 -0.00040 -0.00508 -0.00111
|
|
0.00307 0.00346 -0.00383 0.00200 0.00170 -0.00689 0.00107 0.00176 0.00307
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.88122 0.00000 1.00950 0.25734 -0.18258 -0.00950 0.62388 0.18258
|
|
-0.51731 -1.09584 0.12216 -0.48916 -0.74045 0.19974 -0.02815 -0.35539 -0.07758
|
|
0.21525 0.24235 -0.26803 0.14015 0.11923 -0.48260 0.07510 0.12312 0.21457
|
|
|
|
16 interaction with atom 7 cell 19
|
|
with coordinates 6.972612E-01 3.228834E+00 7.294321E+00
|
|
and distance 7.365022E+00
|
|
0.00439 -0.01035 -0.00574 0.00020 -0.00860 -0.00927 0.00419 -0.00175 0.00352
|
|
-0.00297 0.00165 0.00215 -0.00163 -0.00223 0.00324 -0.00134 0.00388 -0.00109
|
|
-0.00873 0.01474 0.00423 -0.00475 0.00859 0.00604 -0.00398 0.00616 -0.00181
|
|
Traces (and ratios) :
|
|
0.01027 0.00401 0.00626
|
|
1.00000 0.39035 0.60965
|
|
Transformation to local coordinates
|
|
First local vector : -0.475318 0.438401 0.762809
|
|
Second local vector : -0.154161 0.812098 -0.562789
|
|
Third local vector : -0.866203 -0.385098 -0.318421
|
|
0.01744 0.01138 0.00000 0.01430 0.00266 -0.00320 0.00314 0.00873 0.00320
|
|
-0.00303 -0.00478 0.00040 -0.00245 -0.00489 0.00069 -0.00057 0.00012 -0.00029
|
|
0.00367 0.00136 -0.00240 0.00521 0.00149 -0.00540 -0.00154 -0.00013 0.00300
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.65265 0.00000 0.81993 0.15223 -0.18362 0.18007 0.50041 0.18362
|
|
-0.17347 -0.27394 0.02306 -0.14054 -0.28061 0.03963 -0.03294 0.00667 -0.01657
|
|
0.21051 0.07771 -0.13738 0.29855 0.08525 -0.30953 -0.08804 -0.00754 0.17215
|
|
|
|
generic atom number 4
|
|
with cartesian coordinates 2.44762187E+00 2.21826306E+00 2.76297908E+00
|
|
|
|
Third atom defining local coordinates :
|
|
ib = 3 irpt = 29
|
|
|
|
1 interaction with atom 4 cell 18
|
|
with coordinates 2.447622E+00 2.218263E+00 2.762979E+00
|
|
and distance 0.000000E+00
|
|
0.15747 -0.13283 -0.06554 0.03630 0.08277 0.05174 0.12117 -0.21560 -0.11727
|
|
-0.13251 0.35300 0.22805 0.11002 -0.16143 -0.19696 -0.24253 0.51442 0.42501
|
|
-0.06697 0.22830 0.26201 0.06464 -0.18559 -0.06156 -0.13161 0.41389 0.32357
|
|
Traces (and ratios) :
|
|
0.77247 -0.18669 0.95917
|
|
1.00000 -0.24168 1.24168
|
|
Transformation to local coordinates
|
|
First local vector : -0.307493 0.746692 0.589829
|
|
Second local vector : 0.828219 -0.095178 0.552263
|
|
Third local vector : 0.468509 0.658325 -0.589158
|
|
0.58880 -0.00604 -0.00173 -0.34184 0.00463 0.00036 0.93064 -0.01067 -0.00210
|
|
-0.00517 0.12744 -0.00234 -0.01459 0.06280 -0.00259 0.00943 0.06464 0.00025
|
|
-0.00198 -0.00116 0.05623 -0.02533 0.00036 0.09235 0.02335 -0.00151 -0.03612
|
|
Ratio with respect to the (1,1) element
|
|
1.00000 -0.01026 -0.00295 -0.58057 0.00786 0.00061 1.58057 -0.01811 -0.00356
|
|
-0.00877 0.21645 -0.00397 -0.02479 0.10665 -0.00439 0.01601 0.10979 0.00042
|
|
-0.00337 -0.00196 0.09551 -0.04302 0.00061 0.15685 0.03965 -0.00257 -0.06134
|
|
|
|
2 interaction with atom 1 cell 18
|
|
with coordinates 4.197987E+00 -1.819696E-09 1.676217E+00
|
|
and distance 3.027461E+00
|
|
-0.11326 0.09794 0.04794 0.02950 -0.12799 -0.08248 -0.14275 0.22593 0.13043
|
|
0.10010 -0.15471 -0.06057 -0.11362 0.12932 0.10904 0.21372 -0.28402 -0.16960
|
|
0.05064 -0.06177 -0.06364 -0.03988 0.05826 -0.02649 0.09051 -0.12003 -0.03715
|
|
Traces (and ratios) :
|
|
-0.33160 0.13232 -0.46393
|
|
1.00000 -0.39904 1.39904
|
|
Transformation to local coordinates
|
|
First local vector : 0.578163 -0.732714 -0.358968
|
|
Second local vector : -0.804111 -0.586271 -0.098442
|
|
Third local vector : -0.138323 0.345566 -0.928144
|
|
-0.26565 0.00425 0.00000 0.24762 0.03065 0.02819 -0.51327 -0.02640 -0.02819
|
|
0.00147 -0.03292 -0.00055 0.00961 -0.05067 -0.00374 -0.00814 0.01775 0.00319
|
|
-0.00234 -0.00005 -0.03304 -0.03620 -0.00704 -0.06463 0.03387 0.00699 0.03159
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.01599 0.00000 -0.93214 -0.11538 -0.10613 1.93214 0.09939 0.10613
|
|
-0.00555 0.12391 0.00207 -0.03619 0.19074 0.01408 0.03064 -0.06683 -0.01201
|
|
0.00879 0.00019 0.12436 0.13628 0.02649 0.24329 -0.12748 -0.02630 -0.11893
|
|
|
|
3 interaction with atom 3 cell 29
|
|
with coordinates 2.450277E+00 4.244004E+00 5.028650E+00
|
|
and distance 3.039226E+00
|
|
-0.03410 0.00283 -0.00094 -0.06630 0.02911 0.01169 0.03220 -0.02628 -0.01263
|
|
-0.00049 -0.13295 -0.11088 -0.01473 0.07000 0.11992 0.01424 -0.20295 -0.23080
|
|
-0.00293 -0.10944 -0.15652 -0.03376 0.16952 0.10887 0.03084 -0.27896 -0.26539
|
|
Traces (and ratios) :
|
|
-0.32357 0.11257 -0.43614
|
|
1.00000 -0.34788 1.34788
|
|
Transformation to local coordinates
|
|
First local vector : 0.000874 0.666532 0.745476
|
|
Second local vector : -0.997602 0.052169 -0.045475
|
|
Third local vector : -0.069201 -0.743649 0.664979
|
|
-0.25552 0.00232 0.00000 0.23541 0.03667 -0.01914 -0.49094 -0.03435 0.01914
|
|
-0.00147 -0.03440 0.00270 -0.02972 -0.06801 0.01309 0.02826 0.03361 -0.01039
|
|
0.00119 0.00156 -0.03365 0.02598 0.01075 -0.05484 -0.02479 -0.00919 0.02119
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.00908 0.00000 -0.92130 -0.14350 0.07490 1.92130 0.13442 -0.07490
|
|
0.00574 0.13462 -0.01057 0.11632 0.26615 -0.05125 -0.11058 -0.13153 0.04068
|
|
-0.00465 -0.00609 0.13170 -0.10167 -0.04207 0.21463 0.09703 0.03598 -0.08293
|
|
|
|
4 interaction with atom 9 cell 26
|
|
with coordinates 5.953657E+00 -1.010571E+00 3.941888E+00
|
|
and distance 4.909937E+00
|
|
-0.01215 0.02276 -0.00386 -0.01092 0.01763 0.00401 -0.00122 0.00513 -0.00786
|
|
0.02255 -0.01949 0.00479 0.01577 -0.01356 -0.00269 0.00678 -0.00594 0.00748
|
|
-0.00691 0.00849 0.00693 -0.01155 0.01593 0.01076 0.00464 -0.00743 -0.00383
|
|
Traces (and ratios) :
|
|
-0.02471 -0.01372 -0.01099
|
|
1.00000 0.55515 0.44485
|
|
Transformation to local coordinates
|
|
First local vector : 0.714069 -0.657612 0.240107
|
|
Second local vector : 0.378150 0.650948 0.658233
|
|
Third local vector : -0.589159 -0.379227 0.713497
|
|
-0.03944 0.00794 0.00000 -0.02988 0.01332 0.00788 -0.00957 -0.00537 -0.00788
|
|
0.00445 0.00717 0.00060 -0.00488 0.00937 0.00259 0.00933 -0.00220 -0.00199
|
|
-0.00325 0.00119 0.00756 -0.00806 0.00521 0.00679 0.00481 -0.00402 0.00077
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.20140 0.00000 0.75744 -0.33758 -0.19980 0.24256 0.13618 0.19980
|
|
-0.11284 -0.18178 -0.01529 0.12374 -0.23758 -0.06574 -0.23658 0.05580 0.05044
|
|
0.08232 -0.03015 -0.19165 0.20432 -0.13212 -0.17202 -0.12201 0.10197 -0.01963
|
|
|
|
5 interaction with atom 9 cell 29
|
|
with coordinates 1.404387E+00 6.868996E+00 3.941888E+00
|
|
and distance 4.909937E+00
|
|
0.00196 0.01461 0.00384 0.00156 0.01042 0.00802 0.00040 0.00419 -0.00418
|
|
0.01440 -0.03360 -0.01018 0.00856 -0.02604 -0.01796 0.00584 -0.00756 0.00778
|
|
0.00221 -0.00566 0.00693 -0.00033 0.00482 0.01076 0.00253 -0.01047 -0.00383
|
|
Traces (and ratios) :
|
|
-0.02471 -0.01372 -0.01099
|
|
1.00000 0.55519 0.44481
|
|
Transformation to local coordinates
|
|
First local vector : -0.212474 0.947208 0.240107
|
|
Second local vector : 0.974698 0.187983 0.120942
|
|
Third local vector : 0.069421 0.259728 -0.963183
|
|
-0.03941 0.00552 0.00000 -0.02988 0.00071 0.00939 -0.00953 0.00480 -0.00939
|
|
0.00646 0.00645 -0.00035 0.00625 0.00481 -0.00380 0.00021 0.00164 0.00345
|
|
-0.00469 0.00019 0.00825 -0.01415 -0.00118 0.01135 0.00946 0.00137 -0.00310
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.13995 0.00000 0.75812 -0.01808 -0.23840 0.24188 -0.12187 0.23840
|
|
-0.16397 -0.16362 0.00887 -0.15872 -0.12196 0.09637 -0.00525 -0.04166 -0.08751
|
|
0.11901 -0.00475 -0.20930 0.35911 0.02993 -0.28800 -0.24010 -0.03468 0.07871
|
|
|
|
6 interaction with atom 8 cell 18
|
|
with coordinates 2.447622E+00 -2.218263E+00 5.894543E-01
|
|
and distance 4.940342E+00
|
|
0.00526 0.00176 0.00119 0.00727 -0.00874 -0.00554 -0.00201 0.01050 0.00673
|
|
-0.00176 -0.02822 -0.02101 0.00874 -0.02969 -0.02018 -0.01050 0.00147 -0.00083
|
|
-0.00115 -0.02105 -0.00768 0.00554 -0.02018 -0.00732 -0.00669 -0.00086 -0.00036
|
|
Traces (and ratios) :
|
|
-0.03065 -0.02975 -0.00090
|
|
1.00000 0.97062 0.02938
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.898020 -0.439954
|
|
Second local vector : 0.401659 -0.402906 0.822397
|
|
Third local vector : -0.915789 -0.176711 0.360698
|
|
-0.04087 0.00519 0.00000 -0.04131 -0.00090 0.01084 0.00045 0.00609 -0.01084
|
|
0.00354 0.00502 0.00016 0.00737 0.00477 -0.00222 -0.00382 0.00024 0.00238
|
|
0.00385 -0.00040 0.00520 -0.00800 0.00003 0.00679 0.01185 -0.00043 -0.00159
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.12710 0.00000 1.01094 0.02200 -0.26528 -0.01094 -0.14911 0.26528
|
|
-0.08670 -0.12280 -0.00381 -0.18025 -0.11681 0.05435 0.09356 -0.00599 -0.05816
|
|
-0.09421 0.00978 -0.12719 0.19587 -0.00074 -0.16616 -0.29008 0.01052 0.03897
|
|
|
|
7 interaction with atom 7 cell 19
|
|
with coordinates 6.972612E-01 3.228834E+00 7.294321E+00
|
|
and distance 4.961661E+00
|
|
-0.00353 0.00653 0.01921 -0.00066 0.01254 0.01952 -0.00287 -0.00601 -0.00031
|
|
0.00548 0.00340 -0.00978 -0.00072 0.00617 0.00067 0.00620 -0.00277 -0.01045
|
|
0.01824 -0.01171 -0.02459 0.00918 -0.01724 -0.02197 0.00907 0.00553 -0.00262
|
|
Traces (and ratios) :
|
|
-0.02472 -0.01646 -0.00826
|
|
1.00000 0.66589 0.33411
|
|
Transformation to local coordinates
|
|
First local vector : -0.352777 0.203676 0.913271
|
|
Second local vector : 0.711308 -0.575757 0.403168
|
|
Third local vector : 0.607938 0.791846 0.058238
|
|
-0.03774 0.00803 0.00000 -0.03133 0.00610 -0.01139 -0.00641 0.00193 0.01139
|
|
0.00756 0.00615 -0.00004 0.00263 0.00537 0.00123 0.00493 0.00078 -0.00128
|
|
0.00235 -0.00012 0.00686 0.01265 -0.00245 0.00949 -0.01030 0.00233 -0.00263
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.21280 0.00000 0.83013 -0.16175 0.30184 0.16987 -0.05105 -0.30184
|
|
-0.20027 -0.16307 0.00112 -0.06971 -0.14231 -0.03270 -0.13056 -0.02076 0.03382
|
|
-0.06235 0.00315 -0.18176 -0.33527 0.06494 -0.25155 0.27293 -0.06178 0.06979
|
|
|
|
8 interaction with atom 6 cell 30
|
|
with coordinates 5.246531E+00 4.650733E+00 6.115412E+00
|
|
and distance 4.998961E+00
|
|
-0.00201 -0.01490 -0.01666 0.00256 -0.02133 -0.01963 -0.00456 0.00643 0.00297
|
|
-0.00755 0.00035 -0.01007 -0.00315 0.00251 -0.00313 -0.00439 -0.00216 -0.00694
|
|
-0.01407 -0.01803 -0.01521 -0.00360 -0.01487 -0.01048 -0.01047 -0.00316 -0.00473
|
|
Traces (and ratios) :
|
|
-0.01686 -0.00541 -0.01146
|
|
1.00000 0.32062 0.67938
|
|
Transformation to local coordinates
|
|
First local vector : 0.559898 0.486595 0.670626
|
|
Second local vector : 0.782871 -0.575747 -0.235858
|
|
Third local vector : 0.271344 0.657070 -0.703301
|
|
-0.03421 0.00629 0.00000 -0.02458 0.01455 -0.00054 -0.00962 -0.00826 0.00054
|
|
-0.00275 0.01002 -0.00078 -0.01195 0.01470 -0.00055 0.00920 -0.00468 -0.00023
|
|
0.00648 -0.00156 0.00733 0.00371 -0.00273 0.00448 0.00277 0.00117 0.00285
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.18381 0.00000 0.71864 -0.42538 0.01578 0.28136 0.24157 -0.01578
|
|
0.08034 -0.29283 0.02276 0.34927 -0.42973 0.01614 -0.26893 0.13690 0.00662
|
|
-0.18934 0.04562 -0.21420 -0.10848 0.07979 -0.13086 -0.08086 -0.03417 -0.08335
|
|
|
|
9 interaction with atom 5 cell 26
|
|
with coordinates 5.953657E+00 1.010571E+00 -5.894543E-01
|
|
and distance 4.998961E+00
|
|
-0.00996 0.01031 0.02265 -0.00808 0.01519 0.01468 -0.00188 -0.00488 0.00797
|
|
0.00295 0.00830 -0.00317 -0.00299 0.01315 0.00431 0.00594 -0.00485 -0.00748
|
|
0.01705 -0.00939 -0.01521 0.01253 -0.01543 -0.01048 0.00452 0.00604 -0.00473
|
|
Traces (and ratios) :
|
|
-0.01686 -0.00541 -0.01146
|
|
1.00000 0.32062 0.67938
|
|
Transformation to local coordinates
|
|
First local vector : 0.701353 -0.241589 -0.670626
|
|
Second local vector : 0.690589 0.463394 0.555296
|
|
Third local vector : 0.176611 -0.852585 0.491841
|
|
-0.03421 0.00704 0.00000 -0.02458 0.00808 -0.00955 -0.00962 -0.00105 0.00955
|
|
-0.00246 0.00858 -0.00139 -0.00618 0.00722 -0.00373 0.00372 0.00136 0.00234
|
|
0.00579 -0.00217 0.00877 0.01318 -0.00591 0.01196 -0.00740 0.00373 -0.00319
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.20569 0.00000 0.71864 -0.23630 0.27915 0.28136 0.03061 -0.27915
|
|
0.07180 -0.25079 0.04060 0.18069 -0.21095 0.10897 -0.10889 -0.03984 -0.06837
|
|
-0.16921 0.06346 -0.25625 -0.38542 0.17262 -0.34963 0.21621 -0.10916 0.09339
|
|
|
|
10 interaction with atom 7 cell 18
|
|
with coordinates 6.972612E-01 3.228834E+00 -2.762979E+00
|
|
and distance 5.883981E+00
|
|
0.00286 -0.00127 -0.00310 0.00612 -0.00295 -0.00351 -0.00326 0.00168 0.00041
|
|
0.00029 0.00230 0.00257 -0.00012 0.00435 0.00349 0.00042 -0.00205 -0.00092
|
|
-0.00363 0.00140 -0.00486 -0.00478 0.00130 -0.00548 0.00116 0.00010 0.00062
|
|
Traces (and ratios) :
|
|
0.00030 0.00499 -0.00469
|
|
1.00000 16.37713 -15.37713
|
|
Transformation to local coordinates
|
|
First local vector : -0.297479 0.171750 -0.939153
|
|
Second local vector : 0.767700 0.627823 -0.128356
|
|
Third local vector : 0.567577 -0.759171 -0.318616
|
|
-0.00644 0.00090 0.00000 -0.00710 0.00142 -0.00097 0.00066 -0.00052 0.00097
|
|
-0.00066 0.00239 0.00144 -0.00169 0.00418 0.00268 0.00103 -0.00179 -0.00124
|
|
0.00077 0.00041 0.00435 0.00028 0.00090 0.00790 0.00049 -0.00049 -0.00355
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.13917 0.00000 1.10243 -0.22000 0.15043 -0.10243 0.08084 -0.15043
|
|
0.10267 -0.37124 -0.22369 0.26284 -0.64977 -0.41592 -0.16018 0.27853 0.19223
|
|
-0.11986 -0.06399 -0.67608 -0.04409 -0.13987 -1.22763 -0.07577 0.07587 0.55155
|
|
|
|
11 interaction with atom 8 cell 21
|
|
with coordinates -2.101648E+00 5.661304E+00 5.894543E-01
|
|
and distance 6.105293E+00
|
|
-0.00170 0.00414 -0.00012 -0.00230 0.00594 0.00047 0.00059 -0.00180 -0.00060
|
|
0.00261 0.00265 0.00357 0.00245 0.00408 0.00421 0.00016 -0.00142 -0.00065
|
|
-0.00245 0.00534 0.00335 -0.00314 0.00707 0.00572 0.00069 -0.00173 -0.00238
|
|
Traces (and ratios) :
|
|
0.00429 0.00750 -0.00321
|
|
1.00000 1.74698 -0.74698
|
|
Transformation to local coordinates
|
|
First local vector : -0.745135 0.563944 -0.356007
|
|
Second local vector : -0.090877 -0.614693 -0.783514
|
|
Third local vector : -0.660692 -0.551471 0.509279
|
|
-0.00499 0.00110 0.00000 -0.00575 0.00248 -0.00023 0.00076 -0.00138 0.00023
|
|
-0.00213 0.00752 0.00066 -0.00317 0.01075 0.00034 0.00104 -0.00322 0.00032
|
|
0.00039 0.00119 0.00176 -0.00048 0.00149 0.00251 0.00088 -0.00030 -0.00075
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.22081 0.00000 1.15312 -0.49767 0.04544 -0.15312 0.27686 -0.04544
|
|
0.42667 -1.50848 -0.13155 0.63581 -2.15462 -0.06827 -0.20914 0.64615 -0.06328
|
|
-0.07907 -0.23937 -0.35231 0.09716 -0.29964 -0.50227 -0.17623 0.06028 0.14996
|
|
|
|
12 interaction with atom 8 cell 29
|
|
with coordinates 6.996892E+00 5.661304E+00 5.894543E-01
|
|
and distance 6.105293E+00
|
|
-0.00171 -0.00261 0.00249 -0.00230 -0.00245 0.00314 0.00059 -0.00016 -0.00065
|
|
-0.00414 0.00265 0.00537 -0.00594 0.00408 0.00707 0.00180 -0.00142 -0.00170
|
|
0.00016 0.00353 0.00335 -0.00047 0.00421 0.00572 0.00063 -0.00068 -0.00238
|
|
Traces (and ratios) :
|
|
0.00429 0.00750 -0.00321
|
|
1.00000 1.74740 -0.74740
|
|
Transformation to local coordinates
|
|
First local vector : 0.745135 0.563944 -0.356007
|
|
Second local vector : 0.030635 0.504306 0.862982
|
|
Third local vector : 0.666209 -0.653944 0.358500
|
|
-0.00501 0.00221 0.00000 -0.00575 0.00303 -0.00105 0.00074 -0.00082 0.00105
|
|
-0.00108 0.00701 -0.00212 -0.00248 0.01015 -0.00291 0.00140 -0.00314 0.00079
|
|
0.00020 -0.00163 0.00229 0.00023 -0.00175 0.00310 -0.00003 0.00012 -0.00081
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.44147 0.00000 1.14840 -0.60510 0.21017 -0.14840 0.16363 -0.21017
|
|
0.21614 -1.39879 0.42256 0.49561 -2.02608 0.58025 -0.27947 0.62730 -0.15769
|
|
-0.04032 0.32518 -0.45827 -0.04552 0.34982 -0.61994 0.00520 -0.02464 0.16167
|
|
|
|
13 interaction with atom 1 cell 21
|
|
with coordinates -3.512834E-01 7.879567E+00 1.676217E+00
|
|
and distance 6.408220E+00
|
|
0.00230 -0.01382 -0.00394 -0.00054 -0.00880 -0.00127 0.00284 -0.00502 -0.00268
|
|
-0.00708 0.00854 -0.00102 -0.01063 0.01516 0.00186 0.00355 -0.00662 -0.00288
|
|
0.00385 -0.01611 -0.00990 0.00448 -0.00986 -0.01014 -0.00063 -0.00625 0.00024
|
|
Traces (and ratios) :
|
|
0.00094 0.00449 -0.00355
|
|
1.00000 4.78085 -3.78085
|
|
Transformation to local coordinates
|
|
First local vector : -0.436768 0.883444 -0.169589
|
|
Second local vector : -0.053451 0.162701 0.985226
|
|
Third local vector : 0.897985 0.439380 -0.023842
|
|
0.01744 0.00554 0.00000 0.02037 0.00747 -0.00069 -0.00293 -0.00193 0.00069
|
|
-0.01159 -0.01194 -0.00355 -0.00554 -0.01073 -0.00031 -0.00605 -0.00121 -0.00324
|
|
-0.00617 -0.00498 -0.00457 0.00143 0.00004 -0.00516 -0.00760 -0.00502 0.00059
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.31759 0.00000 1.16802 0.42818 -0.03979 -0.16802 -0.11059 0.03979
|
|
-0.66445 -0.68436 -0.20330 -0.31739 -0.61502 -0.01779 -0.34707 -0.06934 -0.18552
|
|
-0.35401 -0.28554 -0.26186 0.08176 0.00254 -0.29588 -0.43577 -0.28807 0.03402
|
|
|
|
14 interaction with atom 2 cell 18
|
|
with coordinates -2.098993E+00 3.635563E+00 -1.676217E+00
|
|
and distance 6.510523E+00
|
|
0.00114 -0.00004 0.00753 0.00180 -0.00088 0.00953 -0.00066 0.00084 -0.00201
|
|
-0.00024 -0.00693 -0.00363 -0.00086 -0.00804 -0.00473 0.00062 0.00111 0.00109
|
|
0.00734 -0.00466 -0.00131 0.01002 -0.00689 0.00017 -0.00269 0.00223 -0.00148
|
|
Traces (and ratios) :
|
|
-0.00711 -0.00607 -0.00104
|
|
1.00000 0.85397 0.14603
|
|
Transformation to local coordinates
|
|
First local vector : -0.698349 0.217694 -0.681849
|
|
Second local vector : -0.710263 -0.092954 0.697772
|
|
Third local vector : 0.088520 0.971581 0.219534
|
|
0.00797 0.00040 0.00000 0.01188 0.00011 0.00102 -0.00391 0.00029 -0.00102
|
|
0.00045 -0.00697 -0.00342 -0.00056 -0.00813 -0.00419 0.00101 0.00116 0.00076
|
|
-0.00057 -0.00253 -0.00810 -0.00058 -0.00280 -0.00981 0.00001 0.00027 0.00171
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.05013 0.00000 1.49082 0.01331 0.12754 -0.49082 0.03682 -0.12754
|
|
0.05653 -0.87484 -0.42946 -0.07009 -1.02064 -0.52543 0.12661 0.14580 0.09598
|
|
-0.07172 -0.31721 -1.01706 -0.07307 -0.35108 -1.23184 0.00135 0.03387 0.21478
|
|
|
|
15 interaction with atom 2 cell 26
|
|
with coordinates 6.999547E+00 3.635563E+00 -1.676217E+00
|
|
and distance 6.514232E+00
|
|
0.00302 -0.00172 -0.00827 0.00477 -0.00252 -0.01221 -0.00175 0.00080 0.00394
|
|
0.01129 -0.01349 -0.01526 0.00554 -0.01039 -0.00777 0.00575 -0.00310 -0.00749
|
|
-0.00710 0.00025 0.00527 -0.00824 -0.00032 0.00257 0.00114 0.00056 0.00270
|
|
Traces (and ratios) :
|
|
-0.00520 -0.00305 -0.00214
|
|
1.00000 0.58716 0.41284
|
|
Transformation to local coordinates
|
|
First local vector : 0.698766 0.217570 -0.681461
|
|
Second local vector : -0.071929 -0.926428 -0.369536
|
|
Third local vector : -0.711725 0.307236 -0.631707
|
|
0.01428 0.00800 0.00000 0.01442 0.00722 -0.00083 -0.00014 0.00078 0.00083
|
|
-0.01162 -0.01575 0.00150 -0.00440 -0.01165 0.00027 -0.00722 -0.00410 0.00123
|
|
0.00484 0.00322 -0.00372 -0.00100 -0.00088 -0.00582 0.00583 0.00409 0.00210
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.56031 0.00000 1.00964 0.50555 -0.05843 -0.00964 0.05476 0.05843
|
|
-0.81337 -1.10295 0.10532 -0.30776 -0.81563 0.01922 -0.50561 -0.28732 0.08609
|
|
0.33854 0.22519 -0.26079 -0.06977 -0.06130 -0.40759 0.40832 0.28649 0.14680
|
|
|
|
16 interaction with atom 9 cell 18
|
|
with coordinates -3.144883E+00 -1.010571E+00 3.941888E+00
|
|
and distance 6.564397E+00
|
|
-0.00105 -0.00244 0.00016 -0.00064 -0.00358 0.00091 -0.00041 0.00114 -0.00075
|
|
-0.00282 0.00199 0.00065 -0.00429 0.00390 0.00125 0.00146 -0.00191 -0.00060
|
|
0.00063 -0.00010 0.00176 0.00154 0.00016 0.00312 -0.00091 -0.00027 -0.00136
|
|
Traces (and ratios) :
|
|
0.00269 0.00638 -0.00368
|
|
1.00000 2.36923 -1.36923
|
|
Transformation to local coordinates
|
|
First local vector : -0.851945 -0.491871 0.179591
|
|
Second local vector : 0.431891 -0.466138 0.772130
|
|
Third local vector : -0.296074 0.735376 0.609559
|
|
-0.00260 0.00042 0.00000 -0.00322 0.00008 -0.00052 0.00062 0.00034 0.00052
|
|
0.00007 0.00241 -0.00123 -0.00049 0.00448 -0.00189 0.00056 -0.00207 0.00066
|
|
0.00040 -0.00043 0.00288 0.00020 -0.00078 0.00512 0.00020 0.00035 -0.00224
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.16175 0.00000 1.23918 -0.03119 0.19982 -0.23918 -0.13057 -0.19982
|
|
-0.02647 -0.92673 0.47226 0.18713 -1.72317 0.72722 -0.21360 0.79644 -0.25496
|
|
-0.15526 0.16469 -1.10837 -0.07672 0.30044 -1.96839 -0.07854 -0.13576 0.86003
|
|
|
|
================================================================================
|
|
|
|
Calculation of phonon density of states,
|
|
thermodynamical properties,
|
|
and Debye-Waller factors.
|
|
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 64
|
|
1) 0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
2) 2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
3) 5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
4) -2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
5) 0.00000000E+00 2.50000000E-01 1.25000000E-01
|
|
6) 2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
7) 5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
8) -2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
9) 0.00000000E+00 5.00000000E-01 1.25000000E-01
|
|
10) 2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
11) 5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
12) -2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
13) 0.00000000E+00 -2.50000000E-01 1.25000000E-01
|
|
14) 2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
15) 5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
16) -2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
17) 0.00000000E+00 0.00000000E+00 3.75000000E-01
|
|
18) 2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
19) 5.00000000E-01 0.00000000E+00 3.75000000E-01
|
|
20) -2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
21) 0.00000000E+00 2.50000000E-01 3.75000000E-01
|
|
22) 2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
23) 5.00000000E-01 2.50000000E-01 3.75000000E-01
|
|
24) -2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
25) 0.00000000E+00 5.00000000E-01 3.75000000E-01
|
|
26) 2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
27) 5.00000000E-01 5.00000000E-01 3.75000000E-01
|
|
28) -2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
29) 0.00000000E+00 -2.50000000E-01 3.75000000E-01
|
|
30) 2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
31) 5.00000000E-01 -2.50000000E-01 3.75000000E-01
|
|
32) -2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
33) 0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
34) 2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
35) 5.00000000E-01 0.00000000E+00 -3.75000000E-01
|
|
36) -2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
37) 0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
38) 2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
39) 5.00000000E-01 2.50000000E-01 -3.75000000E-01
|
|
40) -2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
41) 0.00000000E+00 5.00000000E-01 -3.75000000E-01
|
|
42) 2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
43) 5.00000000E-01 5.00000000E-01 -3.75000000E-01
|
|
44) -2.50000000E-01 5.00000000E-01 -3.75000000E-01
|
|
45) 0.00000000E+00 -2.50000000E-01 -3.75000000E-01
|
|
46) 2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
47) 5.00000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
48) -2.50000000E-01 -2.50000000E-01 -3.75000000E-01
|
|
49) 0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
50) 2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
51) 5.00000000E-01 0.00000000E+00 -1.25000000E-01
|
|
52) -2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
53) 0.00000000E+00 2.50000000E-01 -1.25000000E-01
|
|
54) 2.50000000E-01 2.50000000E-01 -1.25000000E-01
|
|
55) 5.00000000E-01 2.50000000E-01 -1.25000000E-01
|
|
56) -2.50000000E-01 2.50000000E-01 -1.25000000E-01
|
|
57) 0.00000000E+00 5.00000000E-01 -1.25000000E-01
|
|
58) 2.50000000E-01 5.00000000E-01 -1.25000000E-01
|
|
59) 5.00000000E-01 5.00000000E-01 -1.25000000E-01
|
|
60) -2.50000000E-01 5.00000000E-01 -1.25000000E-01
|
|
61) 0.00000000E+00 -2.50000000E-01 -1.25000000E-01
|
|
62) 2.50000000E-01 -2.50000000E-01 -1.25000000E-01
|
|
63) 5.00000000E-01 -2.50000000E-01 -1.25000000E-01
|
|
64) -2.50000000E-01 -2.50000000E-01 -1.25000000E-01
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 10 .
|
|
gij with channel width= 5 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 10 5 4 4 4 0.01204
|
|
gij with channel width= 4 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 10 4 4 4 4 0.01218
|
|
gij with channel width= 3 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 10 3 4 4 4 0.01218
|
|
gij with channel width= 2 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 10 2 4 4 4 0.01261
|
|
gij with channel width= 1 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 10 1 4 4 4 0.01270
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 512
|
|
greater than 80, so only write 20 of them
|
|
1) 0.00000000E+00 0.00000000E+00 6.25000000E-02
|
|
2) 1.25000000E-01 0.00000000E+00 6.25000000E-02
|
|
3) 2.50000000E-01 0.00000000E+00 6.25000000E-02
|
|
4) 3.75000000E-01 0.00000000E+00 6.25000000E-02
|
|
5) 5.00000000E-01 0.00000000E+00 6.25000000E-02
|
|
6) -3.75000000E-01 0.00000000E+00 6.25000000E-02
|
|
7) -2.50000000E-01 0.00000000E+00 6.25000000E-02
|
|
8) -1.25000000E-01 0.00000000E+00 6.25000000E-02
|
|
9) 0.00000000E+00 1.25000000E-01 6.25000000E-02
|
|
10) 1.25000000E-01 1.25000000E-01 6.25000000E-02
|
|
11) 2.50000000E-01 1.25000000E-01 6.25000000E-02
|
|
12) 3.75000000E-01 1.25000000E-01 6.25000000E-02
|
|
13) 5.00000000E-01 1.25000000E-01 6.25000000E-02
|
|
14) -3.75000000E-01 1.25000000E-01 6.25000000E-02
|
|
15) -2.50000000E-01 1.25000000E-01 6.25000000E-02
|
|
16) -1.25000000E-01 1.25000000E-01 6.25000000E-02
|
|
17) 0.00000000E+00 2.50000000E-01 6.25000000E-02
|
|
18) 1.25000000E-01 2.50000000E-01 6.25000000E-02
|
|
19) 2.50000000E-01 2.50000000E-01 6.25000000E-02
|
|
20) 3.75000000E-01 2.50000000E-01 6.25000000E-02
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 60 .
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 1728
|
|
greater than 80, so only write 20 of them
|
|
1) 0.00000000E+00 0.00000000E+00 4.16666667E-02
|
|
2) 8.33333333E-02 0.00000000E+00 4.16666667E-02
|
|
3) 1.66666667E-01 0.00000000E+00 4.16666667E-02
|
|
4) 2.50000000E-01 0.00000000E+00 4.16666667E-02
|
|
5) 3.33333333E-01 0.00000000E+00 4.16666667E-02
|
|
6) 4.16666667E-01 0.00000000E+00 4.16666667E-02
|
|
7) 5.00000000E-01 0.00000000E+00 4.16666667E-02
|
|
8) -4.16666667E-01 0.00000000E+00 4.16666667E-02
|
|
9) -3.33333333E-01 0.00000000E+00 4.16666667E-02
|
|
10) -2.50000000E-01 0.00000000E+00 4.16666667E-02
|
|
11) -1.66666667E-01 0.00000000E+00 4.16666667E-02
|
|
12) -8.33333333E-02 0.00000000E+00 4.16666667E-02
|
|
13) 0.00000000E+00 8.33333333E-02 4.16666667E-02
|
|
14) 8.33333333E-02 8.33333333E-02 4.16666667E-02
|
|
15) 1.66666667E-01 8.33333333E-02 4.16666667E-02
|
|
16) 2.50000000E-01 8.33333333E-02 4.16666667E-02
|
|
17) 3.33333333E-01 8.33333333E-02 4.16666667E-02
|
|
18) 4.16666667E-01 8.33333333E-02 4.16666667E-02
|
|
19) 5.00000000E-01 8.33333333E-02 4.16666667E-02
|
|
20) -4.16666667E-01 8.33333333E-02 4.16666667E-02
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 186 .
|
|
DOS, SUM AND DIFFERENCE OF TWO PHONON DOS with channel width= 5 newly converged
|
|
with maximal error = 0.19470
|
|
DOS, SUM AND DIFFERENCE OF TWO PHONON DOS with channel width= 4 newly converged
|
|
with maximal error = 0.24929
|
|
|
|
# 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 8.8088041E+04 9.1561193E+04 3.4731528E+01 4.9414433E+01 1.7711280E+02
|
|
2.000E+02 8.2084541E+04 9.9144112E+04 8.5297853E+01 9.9227365E+01 2.8512769E+02
|
|
3.000E+02 7.1152000E+04 1.1091088E+05 1.3252961E+02 1.3415156E+02 3.6753757E+02
|
|
4.000E+02 5.5747885E+04 1.2563455E+05 1.7471665E+02 1.5883355E+02 4.2537182E+02
|
|
5.000E+02 3.6368889E+04 1.4242210E+05 2.1210643E+02 1.7584866E+02 4.6260826E+02
|
|
6.000E+02 1.3467620E+04 1.6062792E+05 2.4526717E+02 1.8755172E+02 4.8663731E+02
|
|
7.000E+02 -1.2564657E+04 1.7981575E+05 2.7482915E+02 1.9573339E+02 5.0263940E+02
|
|
8.000E+02 -4.1397573E+04 1.9969753E+05 3.0136888E+02 2.0158887E+02 5.1369071E+02
|
|
9.000E+02 -7.2754017E+04 2.2008181E+05 3.2537314E+02 2.0588389E+02 5.2158688E+02
|
|
1.000E+03 -1.0640103E+05 2.4083882E+05 3.4723985E+02 2.0910862E+02 5.2740012E+02
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.164673E-05 -7.274336E-06 -7.274335E-06 6.231462E-04 6.231462E-04
|
|
1.082512E-03 1.191774E-03 1.191774E-03 1.555693E-03 1.565033E-03
|
|
1.720490E-03 1.720490E-03 2.026699E-03 2.026699E-03 2.096249E-03
|
|
2.247169E-03 3.144981E-03 3.144981E-03 3.473649E-03 3.601813E-03
|
|
3.601813E-03 4.762538E-03 4.762538E-03 4.810628E-03 4.836765E-03
|
|
5.138771E-03 5.138771E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.556162E+00 -1.596532E+00 -1.596532E+00 1.367648E+02 1.367648E+02
|
|
- 2.375839E+02 2.615641E+02 2.615641E+02 3.414352E+02 3.434850E+02
|
|
- 3.776040E+02 3.776040E+02 4.448089E+02 4.448089E+02 4.600735E+02
|
|
- 4.931966E+02 6.902436E+02 6.902436E+02 7.623778E+02 7.905067E+02
|
|
- 7.905067E+02 1.045256E+03 1.045256E+03 1.055811E+03 1.061547E+03
|
|
- 1.127830E+03 1.127830E+03
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-05 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
|
|
1.0 1.0 1.0 -1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 2
|
|
degenerate with vibration mode # 3
|
|
2.0 -1.0 -1.0 -0.0 -0.0 0.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration mode # 5
|
|
2.0 -1.0 -1.0 -0.0 0.0 -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 -1.0 -1.0 -0.0 0.0 0.0
|
|
Symmetry characters of vibration mode # 9
|
|
degenerate with vibration mode # 10
|
|
2.0 2.0 2.0 0.0 0.0 0.0
|
|
Symmetry characters of vibration mode # 11
|
|
degenerate with vibration mode # 12
|
|
2.0 -1.0 -1.0 0.0 -0.0 -0.0
|
|
Symmetry characters of vibration mode # 13
|
|
degenerate with vibration mode # 14
|
|
2.0 -1.0 -1.0 0.0 -0.0 -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 -1.0 -1.0 0.0 -0.0 -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 -1.0 -1.0 0.0 -0.0 0.0
|
|
Symmetry characters of vibration mode # 22
|
|
degenerate with vibration mode # 23
|
|
2.0 -1.0 -1.0 -0.0 0.0 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 -1.0 -1.0 0.0 -0.0 0.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.849739E-04 6.219095E-04 6.219095E-04 7.601772E-04 8.343047E-04
|
|
8.343047E-04 9.061543E-04 1.227002E-03 1.227002E-03 1.780223E-03
|
|
1.850594E-03 1.901574E-03 1.901574E-03 2.062643E-03 2.062643E-03
|
|
2.594356E-03 2.594356E-03 3.530002E-03 3.554520E-03 3.598297E-03
|
|
3.598297E-03 4.736898E-03 4.814255E-03 4.814255E-03 4.941061E-03
|
|
5.426155E-03 5.426155E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.059708E+01 1.364934E+02 1.364934E+02 1.668396E+02 1.831087E+02
|
|
- 1.831087E+02 1.988779E+02 2.692959E+02 2.692959E+02 3.907137E+02
|
|
- 4.061585E+02 4.173473E+02 4.173473E+02 4.526979E+02 4.526979E+02
|
|
- 5.693954E+02 5.693954E+02 7.747459E+02 7.801269E+02 7.897349E+02
|
|
- 7.897349E+02 1.039629E+03 1.056607E+03 1.056607E+03 1.084438E+03
|
|
- 1.190903E+03 1.190903E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.45000
|
|
Phonon energies in Hartree :
|
|
1.872438E-04 6.098897E-04 6.169161E-04 7.474473E-04 7.707507E-04
|
|
8.992853E-04 9.195934E-04 1.225134E-03 1.233763E-03 1.771446E-03
|
|
1.859848E-03 1.894541E-03 1.901301E-03 2.062876E-03 2.063663E-03
|
|
2.561915E-03 2.632887E-03 3.524964E-03 3.555287E-03 3.593478E-03
|
|
3.603080E-03 4.737198E-03 4.809375E-03 4.818744E-03 4.943769E-03
|
|
5.401939E-03 5.448559E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.109526E+01 1.338553E+02 1.353974E+02 1.640457E+02 1.691602E+02
|
|
- 1.973703E+02 2.018274E+02 2.688859E+02 2.707797E+02 3.887875E+02
|
|
- 4.081895E+02 4.158036E+02 4.172873E+02 4.527490E+02 4.529216E+02
|
|
- 5.622752E+02 5.778519E+02 7.736403E+02 7.802952E+02 7.886773E+02
|
|
- 7.907847E+02 1.039695E+03 1.055536E+03 1.057592E+03 1.085032E+03
|
|
- 1.185588E+03 1.195820E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.40000
|
|
Phonon energies in Hartree :
|
|
1.930432E-04 5.836162E-04 5.868014E-04 7.187431E-04 7.216337E-04
|
|
9.505894E-04 9.573121E-04 1.232986E-03 1.241585E-03 1.753109E-03
|
|
1.879771E-03 1.881794E-03 1.892862E-03 2.063373E-03 2.066530E-03
|
|
2.535472E-03 2.677196E-03 3.510183E-03 3.557422E-03 3.588933E-03
|
|
3.607488E-03 4.738093E-03 4.804193E-03 4.822772E-03 4.951751E-03
|
|
5.376106E-03 5.468975E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.236809E+01 1.280889E+02 1.287880E+02 1.577459E+02 1.583803E+02
|
|
- 2.086302E+02 2.101057E+02 2.706092E+02 2.724964E+02 3.847629E+02
|
|
- 4.125620E+02 4.130060E+02 4.154353E+02 4.528581E+02 4.535510E+02
|
|
- 5.564719E+02 5.875766E+02 7.703960E+02 7.807639E+02 7.876797E+02
|
|
- 7.917520E+02 1.039891E+03 1.054399E+03 1.058476E+03 1.086784E+03
|
|
- 1.179919E+03 1.200301E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.35000
|
|
Phonon energies in Hartree :
|
|
1.996194E-04 5.285279E-04 5.437186E-04 6.860200E-04 6.939739E-04
|
|
9.877249E-04 1.002759E-03 1.247788E-03 1.255068E-03 1.733461E-03
|
|
1.864988E-03 1.876559E-03 1.902545E-03 2.063305E-03 2.071048E-03
|
|
2.514556E-03 2.726650E-03 3.486304E-03 3.560746E-03 3.584905E-03
|
|
3.611181E-03 4.739564E-03 4.798810E-03 4.826285E-03 4.964608E-03
|
|
5.348872E-03 5.487258E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.381139E+01 1.159985E+02 1.193324E+02 1.505640E+02 1.523097E+02
|
|
- 2.167806E+02 2.200801E+02 2.738579E+02 2.754556E+02 3.804508E+02
|
|
- 4.093176E+02 4.118570E+02 4.175604E+02 4.528431E+02 4.545426E+02
|
|
- 5.518812E+02 5.984305E+02 7.651554E+02 7.814933E+02 7.867957E+02
|
|
- 7.925625E+02 1.040214E+03 1.053217E+03 1.059247E+03 1.089605E+03
|
|
- 1.173942E+03 1.204314E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.30000
|
|
Phonon energies in Hartree :
|
|
2.030905E-04 4.544383E-04 4.909270E-04 6.556059E-04 6.785416E-04
|
|
1.025658E-03 1.033792E-03 1.250734E-03 1.292307E-03 1.715993E-03
|
|
1.845489E-03 1.853542E-03 1.925337E-03 2.062202E-03 2.076459E-03
|
|
2.498425E-03 2.780422E-03 3.454146E-03 3.565137E-03 3.581553E-03
|
|
3.613858E-03 4.741578E-03 4.793322E-03 4.829259E-03 4.981756E-03
|
|
5.320467E-03 5.503288E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.457321E+01 9.973767E+01 1.077460E+02 1.438889E+02 1.489227E+02
|
|
- 2.251059E+02 2.268910E+02 2.745044E+02 2.836287E+02 3.766169E+02
|
|
- 4.050380E+02 4.068055E+02 4.225626E+02 4.526009E+02 4.557302E+02
|
|
- 5.483409E+02 6.102320E+02 7.580975E+02 7.824571E+02 7.860599E+02
|
|
- 7.931502E+02 1.040656E+03 1.052013E+03 1.059900E+03 1.093369E+03
|
|
- 1.167707E+03 1.207832E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.25000
|
|
Phonon energies in Hartree :
|
|
1.991790E-04 3.746503E-04 4.265979E-04 6.313182E-04 6.675638E-04
|
|
1.053297E-03 1.061877E-03 1.249656E-03 1.340570E-03 1.702592E-03
|
|
1.824336E-03 1.825195E-03 1.947018E-03 2.059863E-03 2.081942E-03
|
|
2.486245E-03 2.837609E-03 3.414694E-03 3.570437E-03 3.578939E-03
|
|
3.615285E-03 4.744093E-03 4.787825E-03 4.831691E-03 5.002519E-03
|
|
5.291127E-03 5.516971E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.371473E+01 8.222624E+01 9.362741E+01 1.385583E+02 1.465133E+02
|
|
- 2.311720E+02 2.330550E+02 2.742678E+02 2.942212E+02 3.736757E+02
|
|
- 4.003954E+02 4.005841E+02 4.273210E+02 4.520877E+02 4.569335E+02
|
|
- 5.456677E+02 6.227831E+02 7.494386E+02 7.836203E+02 7.854864E+02
|
|
- 7.934634E+02 1.041208E+03 1.050806E+03 1.060434E+03 1.097926E+03
|
|
- 1.161268E+03 1.210835E+03
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.20000
|
|
Phonon energies in Hartree :
|
|
1.842178E-04 2.936592E-04 3.525621E-04 6.155292E-04 6.582538E-04
|
|
1.065576E-03 1.095026E-03 1.244467E-03 1.394061E-03 1.694502E-03
|
|
1.792763E-03 1.802335E-03 1.967032E-03 2.056211E-03 2.086886E-03
|
|
2.477240E-03 2.897315E-03 3.369020E-03 3.576434E-03 3.577040E-03
|
|
3.615313E-03 4.747059E-03 4.782401E-03 4.833602E-03 5.026211E-03
|
|
5.261091E-03 5.528237E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.043112E+01 6.445074E+01 7.737844E+01 1.350930E+02 1.444700E+02
|
|
- 2.338668E+02 2.403305E+02 2.731289E+02 3.059611E+02 3.719003E+02
|
|
- 3.934659E+02 3.955668E+02 4.317136E+02 4.512862E+02 4.580185E+02
|
|
- 5.436913E+02 6.358871E+02 7.394145E+02 7.849365E+02 7.850696E+02
|
|
- 7.934695E+02 1.041859E+03 1.049616E+03 1.060853E+03 1.103126E+03
|
|
- 1.154676E+03 1.213308E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1474358297E-02
|
|
in units km/s: 3.22544
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.6408674567E-03
|
|
in SI units K : 202.36970
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2350255611E-02
|
|
in units km/s: 5.14163
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1021598576E-02
|
|
in SI units K : 322.59493
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2821676181E-02
|
|
in units km/s: 6.17296
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1226513556E-02
|
|
in SI units K : 387.30189
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.15000
|
|
Phonon energies in Hartree :
|
|
1.562979E-04 2.137637E-04 2.708379E-04 6.087292E-04 6.495561E-04
|
|
1.073555E-03 1.124460E-03 1.235538E-03 1.448240E-03 1.692430E-03
|
|
1.757353E-03 1.780181E-03 1.985087E-03 2.051183E-03 2.090924E-03
|
|
2.470785E-03 2.958689E-03 3.318210E-03 3.575764E-03 3.582870E-03
|
|
3.613890E-03 4.750426E-03 4.777115E-03 4.835026E-03 5.052196E-03
|
|
5.230598E-03 5.537040E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 3.430342E+01 4.691571E+01 5.944204E+01 1.336006E+02 1.425611E+02
|
|
- 2.356181E+02 2.467904E+02 2.711693E+02 3.178518E+02 3.714453E+02
|
|
- 3.856944E+02 3.907045E+02 4.356763E+02 4.501825E+02 4.589048E+02
|
|
- 5.422747E+02 6.493571E+02 7.282629E+02 7.847894E+02 7.863491E+02
|
|
- 7.931571E+02 1.042598E+03 1.048456E+03 1.061166E+03 1.108829E+03
|
|
- 1.147984E+03 1.215240E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1667874348E-02
|
|
in units km/s: 3.64879
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.7249841465E-03
|
|
in SI units K : 228.93162
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2281099681E-02
|
|
in units km/s: 4.99034
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9915381858E-03
|
|
in SI units K : 313.10262
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2890145152E-02
|
|
in units km/s: 6.32275
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1256275342E-02
|
|
in SI units K : 396.69991
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.10000
|
|
Phonon energies in Hartree :
|
|
1.156585E-04 1.365233E-04 1.834190E-04 6.094186E-04 6.409106E-04
|
|
1.078689E-03 1.150114E-03 1.223457E-03 1.499651E-03 1.696476E-03
|
|
1.720404E-03 1.758578E-03 2.001050E-03 2.044682E-03 2.093872E-03
|
|
2.466440E-03 3.020931E-03 3.263301E-03 3.574984E-03 3.589455E-03
|
|
3.611061E-03 4.754151E-03 4.772021E-03 4.836004E-03 5.079917E-03
|
|
5.199885E-03 5.543346E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 2.538411E+01 2.996341E+01 4.025581E+01 1.337519E+02 1.406636E+02
|
|
- 2.367450E+02 2.524208E+02 2.685178E+02 3.291353E+02 3.723335E+02
|
|
- 3.775851E+02 3.859633E+02 4.391797E+02 4.487558E+02 4.595517E+02
|
|
- 5.413209E+02 6.630178E+02 7.162118E+02 7.846183E+02 7.877943E+02
|
|
- 7.925364E+02 1.043415E+03 1.047337E+03 1.061380E+03 1.114913E+03
|
|
- 1.141243E+03 1.216624E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1851310015E-02
|
|
in units km/s: 4.05009
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8047191401E-03
|
|
in SI units K : 254.10990
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2185286520E-02
|
|
in units km/s: 4.78073
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9498905504E-03
|
|
in SI units K : 299.95136
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2935930823E-02
|
|
in units km/s: 6.42291
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1276177252E-02
|
|
in SI units K : 402.98443
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.05000
|
|
Phonon energies in Hartree :
|
|
6.316631E-05 6.385987E-05 9.207267E-05 6.150386E-04 6.320510E-04
|
|
1.081609E-03 1.172366E-03 1.208773E-03 1.543412E-03 1.685693E-03
|
|
1.706146E-03 1.738349E-03 2.014899E-03 2.036574E-03 2.095654E-03
|
|
2.463928E-03 3.083280E-03 3.205262E-03 3.574576E-03 3.595875E-03
|
|
3.606965E-03 4.758197E-03 4.767153E-03 4.836573E-03 5.108905E-03
|
|
5.169191E-03 5.547136E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.386340E+01 1.401562E+01 2.020762E+01 1.349854E+02 1.387192E+02
|
|
- 2.373857E+02 2.573045E+02 2.652950E+02 3.387397E+02 3.699668E+02
|
|
- 3.744557E+02 3.815236E+02 4.422191E+02 4.469763E+02 4.599429E+02
|
|
- 5.407696E+02 6.767018E+02 7.034737E+02 7.845288E+02 7.892034E+02
|
|
- 7.916373E+02 1.044303E+03 1.046269E+03 1.061505E+03 1.121275E+03
|
|
- 1.134506E+03 1.217456E+03
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2022166952E-02
|
|
in units km/s: 4.42388
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8789864676E-03
|
|
in SI units K : 277.56164
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2044370271E-02
|
|
in units km/s: 4.47245
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8886377072E-03
|
|
in SI units K : 280.60926
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2947557361E-02
|
|
in units km/s: 6.44835
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1281231024E-02
|
|
in SI units K : 404.58028
|
|
|
|
|
|
================================================================================
|
|
|
|
|
|
Mode effective charges
|
|
Mode number. x y z length
|
|
; 1 0.000000 -0.000000 0.003021 0.003021
|
|
- 2 0.001314 -0.000137 0.000000 0.001321
|
|
- 3 0.000137 0.001314 -0.000000 0.001321
|
|
- 4 -0.096717 -0.010078 -0.000000 0.097241
|
|
- 5 -0.010078 0.096717 0.000000 0.097241
|
|
; 6 0.000000 -0.000000 0.034869 0.034869
|
|
- 7 -0.430860 -0.023329 0.000000 0.431491
|
|
- 8 0.023329 -0.430860 0.000000 0.431491
|
|
; 9 0.000000 -0.000000 -1.766516 1.766516
|
|
; 10 0.000000 0.000000 0.501863 0.501863
|
|
- 11 -1.529327 0.263727 -0.000000 1.551900
|
|
- 12 -0.263727 -1.529327 0.000000 1.551900
|
|
- 13 0.200868 -2.513913 0.000000 2.521926
|
|
- 14 2.513913 0.200868 -0.000000 2.521926
|
|
; 15 -0.000000 -0.000000 0.000558 0.000558
|
|
; 16 0.000000 -0.000000 -2.590496 2.590496
|
|
- 17 -0.700345 0.651221 -0.000000 0.956333
|
|
- 18 -0.651221 -0.700345 0.000000 0.956333
|
|
; 19 -0.000000 -0.000000 -2.620310 2.620310
|
|
- 20 0.076003 -1.937856 0.000000 1.939346
|
|
- 21 1.937856 0.076003 -0.000000 1.939346
|
|
- 22 0.594828 -5.486153 -0.000000 5.518305
|
|
- 23 5.486153 0.594828 -0.000000 5.518305
|
|
; 24 0.000000 -0.000000 5.650513 5.650513
|
|
; 25 -0.000000 0.000000 -0.081497 0.081497
|
|
- 26 0.918227 0.038588 -0.000000 0.919038
|
|
- 27 0.038588 -0.918227 0.000000 0.919038
|
|
|
|
Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs()<tol14.
|
|
Mode number. xx yy zz xy xz yz trace
|
|
; 1 Real 0.0000E+00 0.0000E+00 2.5015E-10 0.0000E+00 0.0000E+00 0.0000E+00 2.5015E-10
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 2 Real 4.7271E-11 5.1675E-13 0.0000E+00 -4.9424E-12 0.0000E+00 0.0000E+00 4.7788E-11
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 3 Real 5.1675E-13 4.7271E-11 0.0000E+00 4.9424E-12 0.0000E+00 0.0000E+00 4.7788E-11
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 4 Real 3.1354E-07 3.4046E-09 0.0000E+00 3.2672E-08 0.0000E+00 0.0000E+00 3.1695E-07
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 5 Real 3.4046E-09 3.1354E-07 0.0000E+00 -3.2672E-08 0.0000E+00 0.0000E+00 3.1695E-07
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 6 Real 0.0000E+00 0.0000E+00 3.6422E-08 0.0000E+00 0.0000E+00 0.0000E+00 3.6422E-08
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 7 Real 6.0563E-06 1.7755E-08 0.0000E+00 3.2791E-07 0.0000E+00 0.0000E+00 6.0740E-06
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 8 Real 1.7755E-08 6.0563E-06 0.0000E+00 -3.2791E-07 0.0000E+00 0.0000E+00 6.0740E-06
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 9 Real 0.0000E+00 0.0000E+00 1.0068E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.0068E-04
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 10 Real 0.0000E+00 0.0000E+00 7.1700E-06 0.0000E+00 0.0000E+00 0.0000E+00 7.1700E-06
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 11 Real 6.8453E-05 2.0357E-06 0.0000E+00 -1.1805E-05 0.0000E+00 0.0000E+00 7.0489E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 12 Real 2.0357E-06 6.8453E-05 0.0000E+00 1.1805E-05 0.0000E+00 0.0000E+00 7.0489E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 13 Real 1.2612E-06 1.9754E-04 0.0000E+00 -1.5784E-05 0.0000E+00 0.0000E+00 1.9880E-04
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 14 Real 1.9754E-04 1.2612E-06 0.0000E+00 1.5784E-05 0.0000E+00 0.0000E+00 1.9880E-04
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 15 Real 0.0000E+00 0.0000E+00 1.0340E-11 0.0000E+00 0.0000E+00 0.0000E+00 1.0340E-11
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 16 Real 0.0000E+00 0.0000E+00 2.0250E-04 0.0000E+00 0.0000E+00 0.0000E+00 2.0250E-04
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 17 Real 1.1972E-05 1.0351E-05 0.0000E+00 -1.1132E-05 0.0000E+00 0.0000E+00 2.2323E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 18 Real 1.0351E-05 1.1972E-05 0.0000E+00 1.1132E-05 0.0000E+00 0.0000E+00 2.2323E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 19 Real 0.0000E+00 0.0000E+00 1.4553E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.4553E-04
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 20 Real 1.3394E-07 8.7072E-05 0.0000E+00 -3.4150E-06 0.0000E+00 0.0000E+00 8.7206E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 21 Real 8.7072E-05 1.3394E-07 0.0000E+00 3.4150E-06 0.0000E+00 0.0000E+00 8.7206E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 22 Real 1.0867E-05 9.2443E-04 0.0000E+00 -1.0023E-04 0.0000E+00 0.0000E+00 9.3529E-04
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 23 Real 9.2443E-04 1.0867E-05 0.0000E+00 1.0023E-04 0.0000E+00 0.0000E+00 9.3529E-04
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 24 Real 0.0000E+00 0.0000E+00 9.7644E-04 0.0000E+00 0.0000E+00 0.0000E+00 9.7644E-04
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 25 Real 0.0000E+00 0.0000E+00 2.0604E-07 0.0000E+00 0.0000E+00 0.0000E+00 2.0604E-07
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 26 Real 2.6944E-05 4.7586E-08 0.0000E+00 1.1323E-06 0.0000E+00 0.0000E+00 2.6992E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
- 27 Real 4.7586E-08 2.6944E-05 0.0000E+00 -1.1323E-06 0.0000E+00 0.0000E+00 2.6992E-05
|
|
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
|
|
Electronic dielectric tensor
|
|
2.52675180 -0.00000000 0.00000000
|
|
-0.00000000 2.52675180 -0.00000000
|
|
-0.00000000 -0.00000000 2.56608423
|
|
|
|
|
|
Relaxed ion dielectric tensor
|
|
4.76702665 -0.00000000 0.00000000
|
|
-0.00000000 4.76702665 -0.00000000
|
|
-0.00000000 0.00000000 4.98722521
|
|
|
|
|
|
Frequency dependent dielectric constant:
|
|
|
|
Full dielectric tensor at frequency 0.0000E+00 Hartree
|
|
4.76702665 -0.00000000 0.00000000
|
|
-0.00000000 4.76702665 -0.00000000
|
|
-0.00000000 0.00000000 4.98722521
|
|
|
|
|
|
================================================================================
|
|
|
|
Treat the second list of vectors
|
|
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-1.160914E-05 -7.274336E-06 -7.274335E-06 6.231462E-04 6.231462E-04
|
|
1.082561E-03 1.191774E-03 1.191774E-03 1.564365E-03 1.667813E-03
|
|
1.720490E-03 1.720490E-03 2.026699E-03 2.026699E-03 2.096249E-03
|
|
2.463105E-03 3.144981E-03 3.144981E-03 3.574451E-03 3.601813E-03
|
|
3.601813E-03 4.762538E-03 4.762538E-03 4.836760E-03 5.138771E-03
|
|
5.138771E-03 5.548401E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.547912E+00 -1.596532E+00 -1.596532E+00 1.367648E+02 1.367648E+02
|
|
- 2.375946E+02 2.615641E+02 2.615641E+02 3.433385E+02 3.660427E+02
|
|
- 3.776040E+02 3.776040E+02 4.448089E+02 4.448089E+02 4.600735E+02
|
|
- 5.405891E+02 6.902436E+02 6.902436E+02 7.845014E+02 7.905067E+02
|
|
- 7.905067E+02 1.045256E+03 1.045256E+03 1.061546E+03 1.127830E+03
|
|
- 1.127830E+03 1.217733E+03
|
|
|
|
Generalized Lyddane-Sachs-Teller relation at zero frequency :
|
|
Direction Dielectric constant
|
|
0.00000 0.00000 1.00000 4.98722565
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 5.9 wall= 5.9
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 5.900 and wall time 5.903 sec
|
|
|
|
anaddb : the run completed succesfully.
|