mirror of https://github.com/abinit/abinit.git
1004 lines
49 KiB
Plaintext
1004 lines
49 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 2
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polflag 1
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Miscellaneous information :
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eivec 1
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asr 1
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chneut 2
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Relaxation at fixed polarization :
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relaxat 1
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relaxstr 1
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First list of wavevector (reduced coord.) :
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nph1l 1
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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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Second list of wavevector (cart. coord.) :
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nph2l 3
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qph2l
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1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
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0.00000000E+00 1.00000000E+00 0.00000000E+00 0.000E+00
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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)= 7.2678862 0.0000000 0.0000000 G(1)= 0.1375916 0.0000000 0.0000000
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R(2)= 0.0000000 7.2678862 0.0000000 G(2)= 0.0000000 0.1375916 0.0000000
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R(3)= 0.0000000 0.0000000 7.4292699 G(3)= 0.0000000 0.0000000 0.1346027
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Unit cell volume ucvol= 3.9243015E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 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) 0.0000000 0.0000000 0.0181677 Pb
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2) 0.5000000 0.5000000 0.5010996 Ti
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3) 0.5000000 0.5000000 -0.0261431 O
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4) 0.5000000 0.0000000 0.4611324 O
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5) 0.0000000 0.5000000 0.4611324 O
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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 0.000253 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 0.000253 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 0.000202 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 3.917270E+00 0.000000E+00 0.000000E+00
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1 2 0.000000E+00 3.917270E+00 0.000000E+00
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1 3 0.000000E+00 0.000000E+00 3.775943E+00
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2 1 6.867467E+00 0.000000E+00 0.000000E+00
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2 2 0.000000E+00 6.867467E+00 0.000000E+00
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2 3 0.000000E+00 0.000000E+00 6.261004E+00
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3 1 -2.530726E+00 0.000000E+00 0.000000E+00
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3 2 0.000000E+00 -2.530726E+00 0.000000E+00
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3 3 0.000000E+00 0.000000E+00 -5.178159E+00
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4 1 -2.600690E+00 0.000000E+00 0.000000E+00
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4 2 0.000000E+00 -5.653321E+00 0.000000E+00
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4 3 0.000000E+00 0.000000E+00 -2.429394E+00
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5 1 -5.653321E+00 0.000000E+00 0.000000E+00
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5 2 0.000000E+00 -2.600690E+00 0.000000E+00
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5 3 0.000000E+00 0.000000E+00 -2.429394E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.565116787E-17 0.440558626E-17 0.145568431E-01
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Ionic: 0.000000000E+00 0.000000000E+00 -0.673442545E-02
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Total: 0.565116787E-17 0.440558626E-17 0.782241767E-02
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.323330222E-15 0.252064567E-15 0.832866307E+00
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Ionic: 0.000000000E+00 0.000000000E+00 -0.385308546E+00
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Total: 0.323330222E-15 0.252064567E-15 0.447557761E+00
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================================================================================
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Relaxation of the geometry at fixed polarization:
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Lambda = -0.000000000 -0.000000000 -0.203080388
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Value of the energy functional E_1 = -0.165976377E+03
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Difference between actual value of the Polarization (C/m^2)
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and the target value:
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0.000000000 0.000000000 -0.002442239
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Difference between the Hellmann-Feynman forces
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and the forces induced by the electric field
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(cartesian coordinates, hartree/bohr)
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-9.572444642E-18 -1.043210118E-17 -8.985651509E-05
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-1.678170058E-17 -1.828878672E-17 -3.139693163E-04
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6.184213998E-18 6.739589368E-18 1.688641624E-05
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6.355181061E-18 1.505538834E-17 1.934697076E-04
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1.381475017E-17 6.925910184E-18 1.934697076E-04
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fmax = 3.139693163E-04
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Change of cartesian coordinates (delta_xcart):
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1 0.000000000 -0.000000000 0.000457436
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2 0.000000000 -0.000000000 -0.000064219
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3 0.000000000 -0.000000000 -0.004003274
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4 0.000000000 -0.000000000 -0.000411238
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5 0.000000000 -0.000000000 -0.000411238
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New cartesian coordinates (xcart_new):
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xcart
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0.55945607000000D-14 -0.23005781000000D-13 0.13543005918206D+00
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0.36339430760500D+01 0.36339430760500D+01 0.37227402750592D+01
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0.36339430760500D+01 0.36339430760500D+01 -0.19822774866221D+00
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0.36339430760500D+01 -0.23136780000000D-13 0.34254657515782D+01
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0.57712642000000D-14 0.36339430760500D+01 0.34254657515782D+01
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New reduced coordinates (xred_new):
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xred
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0.76976449313030D-15 -0.31654019502428D-14 0.18229255400059D-01
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0.50000000000000D+00 0.50000000000000D+00 0.50109099613483D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.26681995707351D-01
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0.50000000000000D+00 -0.31834263107320D-14 0.46107703435119D+00
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0.79407740837168D-15 0.50000000000000D+00 0.46107703435119D+00
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Difference between the Hellmann-Feynman stresses
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and the stresses induced by the electric field
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(cartesian coordinates, hartree/bohr^3)
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diffsig(1) = -0.000100794 diffsig(4) = 0.000000000
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diffsig(2) = -0.000100794 diffsig(5) = 0.000000000
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diffsig(3) = -0.000017809 diffsig(6) = -0.000000000
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sigmax = 1.007940793E-04
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Induced strain (delta_eta):
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delta_eta(1) = 0.000000000 delta_eta(4) = 0.000000000
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delta_eta(2) = 0.000000000 delta_eta(5) = 0.000000000
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delta_eta(3) = 0.001974945 delta_eta(6) = 0.000000000
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New lattice constants (acell_new):
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acell
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0.72678861521000D+01 0.72678861521000D+01 0.74439423382922D+01
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New primitive vectors (rprim_new):
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rprim
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0.10000000000000D+01 0.80720504430393D-10 0.34881083071826D-15
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0.80720504430393D-10 0.10000000000000D+01 0.33779495725423D-15
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0.34812330641778D-15 0.33712914581365D-15 0.10000000000000D+01
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================================================================================
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Treat the first list of vectors
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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-2.007535E-04 -2.007535E-04 0.000000E+00 0.000000E+00 0.000000E+00
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3.531275E-04 8.116774E-04 8.116774E-04 1.075395E-03 1.109717E-03
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1.127966E-03 1.127966E-03 2.517499E-03 2.517499E-03 2.544640E-03
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Phonon frequencies in cm-1 :
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- -4.406030E+01 -4.406030E+01 0.000000E+00 0.000000E+00 0.000000E+00
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- 7.750253E+01 1.781426E+02 1.781426E+02 2.360219E+02 2.435548E+02
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- 2.475600E+02 2.475600E+02 5.525273E+02 5.525273E+02 5.584840E+02
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Eigendisplacements
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(will be given, for each mode : in cartesian coordinates
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for each atom the real part of the displacement vector,
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then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
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Mode number 1 Energy -2.007535E-04
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 0.00000000E+00 7.78827671E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 0.00000000E+00 -4.70052599E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 -1.11855511E-07 -3.04221003E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 -1.24245257E-07 -2.25765145E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 0.00000000E+00 -3.37918232E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -2.007535E-04
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 7.78827671E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 -4.70052599E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 -3.04221003E-03 1.11855511E-07 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 -3.37918232E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 -2.25765145E-03 1.24245257E-07 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 0.00000000E+00 0.00000000E+00 1.34537078E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 0.00000000E+00 0.00000000E+00 1.34537774E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 0.00000000E+00 0.00000000E+00 1.34537337E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 0.00000000E+00 0.00000000E+00 1.34537694E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 0.00000000E+00 0.00000000E+00 1.34537694E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 4 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 0.00000000E+00 -1.34535802E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 0.00000000E+00 -1.34538352E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 0.00000000E+00 -1.34542694E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 0.00000000E+00 -1.34541425E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 0.00000000E+00 -1.34543397E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 1.34535802E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 1.34538352E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 1.34542694E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 1.34543397E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 1.34541425E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 6 Energy 3.531275E-04
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; 1 0.00000000E+00 0.00000000E+00 8.55135635E-04
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 -1.02602208E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 3 0.00000000E+00 0.00000000E+00 -2.21121221E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 4 0.00000000E+00 0.00000000E+00 -2.89633832E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 5 0.00000000E+00 0.00000000E+00 -2.89633832E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 7 Energy 8.116774E-04
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- 1 0.00000000E+00 -4.75795402E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 0.00000000E+00 2.98437437E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 0.00000000E+00 -4.89118361E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 0.00000000E+00 -1.74893771E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 0.00000000E+00 -2.10529957E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 8 Energy 8.116774E-04
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- 1 4.75795402E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 -2.98437437E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 4.89118361E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 2.10529957E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 1.74893771E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 9 Energy 1.075395E-03
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; 1 0.00000000E+00 0.00000000E+00 3.26035857E-04
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 -2.86577269E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 3 0.00000000E+00 0.00000000E+00 2.92275191E-04
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 4 0.00000000E+00 0.00000000E+00 2.03078687E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 5 0.00000000E+00 0.00000000E+00 2.03078687E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 10 Energy 1.109717E-03
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; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 4 0.00000000E+00 0.00000000E+00 4.14050300E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 5 0.00000000E+00 0.00000000E+00 -4.14050300E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 11 Energy 1.127966E-03
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- 1 0.00000000E+00 6.31784443E-05 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 0.00000000E+00 -5.62179137E-04 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 1.42924137E-07 4.49832975E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 -1.14798572E-07 -2.10124274E-05 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 5 0.00000000E+00 -3.61311842E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 12 Energy 1.127966E-03
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- 1 6.31784443E-05 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 -5.62179137E-04 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 3 4.49832975E-03 -1.42924137E-07 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 4 -3.61311842E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -2.10124274E-05 1.14798572E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 13 Energy 2.517499E-03
|
|
- 1 0.00000000E+00 -2.55520391E-05 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -4.51497067E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.36853365E-07 -1.65774161E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.56015307E-07 5.22966261E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -4.31730082E-07 -1.88985538E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 14 Energy 2.517499E-03
|
|
- 1 2.55520391E-05 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 4.51497067E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.65774161E-03 1.36853365E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.88985538E-03 -4.31730082E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -5.22966261E-03 1.56015307E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 15 Energy 2.544640E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 2.75191518E-06
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 6.18041983E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -5.24429370E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
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 -2.0 0.0 0.0 0.0 -0.0 -0.0
|
|
Symmetry characters of vibration mode # 3
|
|
degenerate with vibration modes # 4 to 5
|
|
3.0 1.0 -1.0 1.0 1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 6
|
|
1.0 1.0 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 -2.0 -0.0 0.0 0.0 -0.0 -0.0
|
|
Symmetry characters of vibration mode # 9
|
|
1.0 1.0 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 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 11
|
|
degenerate with vibration mode # 12
|
|
2.0 0.0 -2.0 0.0 0.0 -0.0 -0.0 0.0
|
|
Symmetry characters of vibration mode # 13
|
|
degenerate with vibration mode # 14
|
|
2.0 0.0 -2.0 -0.0 -0.0 0.0 0.0 -0.0
|
|
Symmetry characters of vibration mode # 15
|
|
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
|
|
|
|
================================================================================
|
|
|
|
|
|
Electronic dielectric tensor
|
|
7.67193160 -0.00000000 -0.00000000
|
|
-0.00000000 7.67193160 -0.00000000
|
|
-0.00000000 -0.00000000 7.37276417
|
|
|
|
|
|
================================================================================
|
|
|
|
Treat the second list of vectors
|
|
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.007535E-04 0.000000E+00 0.000000E+00 0.000000E+00 3.531275E-04
|
|
5.611247E-04 8.116774E-04 1.075395E-03 1.109717E-03 1.118891E-03
|
|
1.127966E-03 1.940760E-03 2.517499E-03 2.544640E-03 3.432011E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.406030E+01 0.000000E+00 0.000000E+00 0.000000E+00 7.750253E+01
|
|
- 1.231526E+02 1.781426E+02 2.360219E+02 2.435548E+02 2.455681E+02
|
|
- 2.475600E+02 4.259477E+02 5.525273E+02 5.584840E+02 7.532393E+02
|
|
|
|
Eigendisplacements
|
|
(will be given, for each mode : in cartesian coordinates
|
|
for each atom the real part of the displacement vector,
|
|
then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
|
|
Mode number 1 Energy -2.007535E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 0.00000000E+00 7.78827671E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -4.70052599E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 -3.04221003E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -2.25765145E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -3.37918233E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 -1.34537078E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 -1.34537774E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 0.00000000E+00 -1.34537337E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 0.00000000E+00 -1.34537694E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 0.00000000E+00 -1.34537694E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 -1.34535802E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -1.34538351E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 -1.34542694E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 -1.34541424E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 -1.34543396E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 1.34537330E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 1.34537134E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.34537007E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.34537146E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 1.34537210E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 3.531275E-04
|
|
; 1 0.00000000E+00 0.00000000E+00 8.55135635E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -1.02602208E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -2.21121221E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 -2.89633832E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -2.89633832E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 5.611247E-04
|
|
; 1 8.94419293E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -2.42174976E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 -1.71282984E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -1.27831267E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -1.34468135E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 7 Energy 8.116774E-04
|
|
; 1 0.00000000E+00 4.75795402E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -2.98437437E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 4.89118361E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 1.74893771E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 2.10529957E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 8 Energy 1.075395E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 3.26035857E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.86577269E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 2.92275191E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 2.03078687E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 2.03078687E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 9 Energy 1.109717E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 10 Energy 1.118891E-03
|
|
; 1 4.85022727E-05 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -1.14467992E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 4.06456713E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -4.20426806E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -1.45865355E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 11 Energy 1.127966E-03
|
|
; 1 0.00000000E+00 6.31784443E-05 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -5.62179137E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 4.49832975E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -2.10124274E-05 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -3.61311842E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 12 Energy 1.940760E-03
|
|
; 1 1.04074286E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 1.26729159E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 -3.54390349E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -3.58276902E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 1.98634156E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 13 Energy 2.517499E-03
|
|
; 1 0.00000000E+00 2.55520392E-05 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 4.51497068E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 1.65774162E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -5.22966263E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 1.88985539E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 14 Energy 2.544640E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 2.75191518E-06
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 6.18041983E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -5.24429370E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 15 Energy 3.432011E-03
|
|
; 1 1.56164365E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 1.47083810E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 -6.81003351E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -5.75602923E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -5.16744682E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.007535E-04 0.000000E+00 0.000000E+00 0.000000E+00 3.531275E-04
|
|
5.611247E-04 8.116774E-04 1.075395E-03 1.109717E-03 1.118891E-03
|
|
1.127966E-03 1.940760E-03 2.517499E-03 2.544640E-03 3.432011E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.406030E+01 0.000000E+00 0.000000E+00 0.000000E+00 7.750253E+01
|
|
- 1.231526E+02 1.781426E+02 2.360219E+02 2.435548E+02 2.455681E+02
|
|
- 2.475600E+02 4.259477E+02 5.525273E+02 5.584840E+02 7.532393E+02
|
|
|
|
Eigendisplacements
|
|
(will be given, for each mode : in cartesian coordinates
|
|
for each atom the real part of the displacement vector,
|
|
then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
|
|
Mode number 1 Energy -2.007535E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 7.78827671E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -4.70052599E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 -3.04221003E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -3.37918233E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -2.25765145E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 1.34537078E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 1.34537774E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 0.00000000E+00 1.34537337E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 0.00000000E+00 1.34537694E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 0.00000000E+00 1.34537694E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 -1.34537330E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -1.34537135E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 -1.34537008E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 -1.34537210E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 -1.34537147E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 1.34535802E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 1.34538352E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.34542694E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.34543397E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 1.34541425E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 3.531275E-04
|
|
; 1 0.00000000E+00 0.00000000E+00 8.55135635E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -1.02602208E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -2.21121221E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 -2.89633832E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -2.89633832E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 5.611247E-04
|
|
; 1 0.00000000E+00 8.94419293E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -2.42174976E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 -1.71282984E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -1.34468135E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -1.27831267E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 7 Energy 8.116774E-04
|
|
; 1 4.75795402E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -2.98437437E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 4.89118361E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 2.10529957E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 1.74893771E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 8 Energy 1.075395E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 3.26035857E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.86577269E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 2.92275191E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 2.03078687E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 2.03078687E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 9 Energy 1.109717E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 10 Energy 1.118891E-03
|
|
; 1 0.00000000E+00 4.85022727E-05 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -1.14467992E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 4.06456713E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -1.45865355E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -4.20426806E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 11 Energy 1.127966E-03
|
|
; 1 6.31784443E-05 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -5.62179137E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 4.49832975E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 -3.61311842E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -2.10124274E-05 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 12 Energy 1.940760E-03
|
|
; 1 0.00000000E+00 1.04074286E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 1.26729159E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 -3.54390349E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 1.98634156E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -3.58276902E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 13 Energy 2.517499E-03
|
|
; 1 2.55520392E-05 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 4.51497068E-04 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 1.65774162E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 1.88985539E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 -5.22966263E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 14 Energy 2.544640E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 2.75191518E-06
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 6.18041983E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -5.24429370E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 1.67954011E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 15 Energy 3.432011E-03
|
|
; 1 0.00000000E+00 1.56164365E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 1.47083810E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 -6.81003351E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 -5.16744682E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 -5.75602923E-04 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-2.007535E-04 -2.007535E-04 0.000000E+00 0.000000E+00 0.000000E+00
|
|
6.826924E-04 8.116774E-04 8.116774E-04 1.109717E-03 1.127966E-03
|
|
1.127966E-03 1.958955E-03 2.517499E-03 2.517499E-03 3.364273E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.406030E+01 -4.406030E+01 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 1.498337E+02 1.781426E+02 1.781426E+02 2.435548E+02 2.475600E+02
|
|
- 2.475600E+02 4.299408E+02 5.525273E+02 5.525273E+02 7.383726E+02
|
|
|
|
Eigendisplacements
|
|
(will be given, for each mode : in cartesian coordinates
|
|
for each atom the real part of the displacement vector,
|
|
then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
|
|
Mode number 1 Energy -2.007535E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 7.78827671E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -4.70052599E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 -3.04221003E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 -2.25765145E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 -3.37918233E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -2.007535E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 7.78827671E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -4.70052599E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 -3.04221003E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 -3.37918233E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -2.25765145E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 -1.34537077E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 -1.34537775E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 0.00000000E+00 -1.34537339E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 0.00000000E+00 -1.34537697E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 0.00000000E+00 -1.34537697E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 1.34535802E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 1.34538351E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 1.34542694E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 1.34541425E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 1.34543397E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 1.34535802E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 1.34538351E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.34542694E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.34543397E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 1.34541425E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 6.826924E-04
|
|
; 1 0.00000000E+00 0.00000000E+00 8.97088290E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.41257893E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -1.46220478E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 -1.46777863E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -1.46777863E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 7 Energy 8.116774E-04
|
|
- 1 0.00000000E+00 4.75795402E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -2.98437437E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 4.89118361E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 1.74893771E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 2.10529957E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 8 Energy 8.116774E-04
|
|
- 1 4.75795402E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -2.98437437E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 4.89118361E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 2.10529957E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 1.74893771E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 9 Energy 1.109717E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -4.14050300E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 10 Energy 1.127966E-03
|
|
- 1 0.00000000E+00 -6.31784443E-05 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 5.62179137E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 -4.49832975E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 2.10124274E-05 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 3.61311842E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 11 Energy 1.127966E-03
|
|
- 1 6.31784443E-05 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -5.62179137E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 4.49832975E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 -3.61311842E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -2.10124274E-05 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 12 Energy 1.958955E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 1.14474557E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 1.24382531E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 1.95813433E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 -3.58145619E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -3.58145619E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 13 Energy 2.517499E-03
|
|
- 1 0.00000000E+00 2.55520392E-05 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 4.51497068E-04 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 0.00000000E+00 1.65774162E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 0.00000000E+00 -5.22966263E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 0.00000000E+00 1.88985539E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 14 Energy 2.517499E-03
|
|
- 1 2.55520392E-05 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 4.51497068E-04 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 3 1.65774162E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 4 1.88985539E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 5 -5.22966263E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 15 Energy 3.364273E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 1.40328541E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 1.50987146E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 3 0.00000000E+00 0.00000000E+00 -5.14831698E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 4 0.00000000E+00 0.00000000E+00 -5.93736752E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 5 0.00000000E+00 0.00000000E+00 -5.93736752E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.049 and wall time 0.064 sec
|
|
|
|
anaddb : the run completed succesfully.
|