mirror of https://github.com/abinit/abinit.git
473 lines
14 KiB
Plaintext
473 lines
14 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 19h11 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Miscellaneous information :
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eivec 4
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asr 4
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chneut 0
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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-02 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 1.50000000E-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 2.50000000E-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 3.50000000E-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 4.50000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+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)= 30.0000000 0.0000000 0.0000000 G(1)= 0.0333333 0.0000000 0.0000000
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R(2)= 0.0000000 30.0000000 0.0000000 G(2)= 0.0000000 0.0333333 0.0000000
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R(3)= 0.0000000 0.0000000 9.9021649 G(3)= 0.0000000 0.0000000 0.1009880
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Unit cell volume ucvol= 8.9119484E+03 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) -0.0190865 0.0000000 -0.0000000 Au
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2) 0.0190865 0.0000000 0.5000000 Au
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DDB file with 11 blocks has been read.
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asrflag is 1
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Largest and smallest values from svd 7.57997561E+00 2.86905735E-18
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================================================================================
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Treat the first list of vectors
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 -3.339E-06
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1 1 3 -1.916E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -3.774E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 3.339E-06
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1 2 3 1.916E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 3.774E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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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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-2.759771E-04 -5.741821E-05 -1.875132E-06 0.000000E+00 2.476390E-06
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2.699130E-04
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Phonon frequencies in cm-1 :
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- -6.056997E+01 -1.260184E+01 -4.115439E-01 0.000000E+00 5.435048E-01
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- 5.923907E+01
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Analysis of degeneracies and characters (maximum tolerance=2.00E-05 a.u.)
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For each vibration mode, or group of modes if degenerate,
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the characters are given for each symmetry operation (see the list in the log file).
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Symmetry characters of vibration mode # 1
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1.0 0.5 -0.4 0.0 0.4 -0.0 -1.0 -0.5
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Symmetry characters of vibration mode # 2
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1.0 -0.0 -0.0 1.0 0.0 -1.0 -1.0 0.0
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Symmetry characters of vibration mode # 3
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degenerate with vibration mode # 4
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2.0 -0.0 2.0 -0.0 0.0 2.0 -0.0 2.0
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Symmetry characters of vibration mode # 4
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1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
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Symmetry characters of vibration mode # 6
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1.0 0.5 -0.5 -0.0 0.6 0.0 -1.0 -0.5
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 7.777E-05
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1 1 3 -2.455E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -5.233E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -7.777E-05
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1 2 3 2.455E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 5.233E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.05000
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Phonon energies in Hartree :
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-9.175615E-05 -1.752483E-05 1.632913E-06 2.885591E-06 1.510831E-05
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2.074811E-05
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Phonon frequencies in cm-1 :
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- -2.013815E+01 -3.846256E+00 3.583830E-01 6.333141E-01 3.315891E+00
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- 4.553684E+00
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Speed of sound for this q and mode:
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in atomic units: -0.5523751926E-03
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in units km/s: -1.20843
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Partial Debye temperature for this q and mode:
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in atomic units: -0.1038469176E-03
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in SI units K : -32.79222
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Speed of sound for this q and mode:
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in atomic units: 0.5146872538E-04
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in units km/s: 0.11260
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Partial Debye temperature for this q and mode:
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in atomic units: 0.9676155904E-05
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in SI units K : 3.05548
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Speed of sound for this q and mode:
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in atomic units: 0.9095260092E-04
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in units km/s: 0.19898
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1709915176E-04
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in SI units K : 5.39948
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 3.115E-04
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1 1 3 -1.846E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -5.205E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -3.115E-04
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1 2 3 1.846E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 5.205E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.10000
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Phonon energies in Hartree :
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-7.895251E-05 -2.300546E-05 4.758084E-06 6.454902E-06 1.632928E-05
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4.075464E-05
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Phonon frequencies in cm-1 :
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- -1.732807E+01 -5.049116E+00 1.044279E+00 1.416687E+00 3.583863E+00
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- 8.944610E+00
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Speed of sound for this q and mode:
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in atomic units: -0.3625611483E-03
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in units km/s: -0.79317
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Partial Debye temperature for this q and mode:
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in atomic units: -0.6816174618E-04
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in SI units K : -21.52375
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Speed of sound for this q and mode:
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in atomic units: 0.7498638615E-04
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in units km/s: 0.16405
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1409749236E-04
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in SI units K : 4.45163
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Speed of sound for this q and mode:
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in atomic units: 0.1017278645E-03
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in units km/s: 0.22255
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1912490876E-04
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in SI units K : 6.03916
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 6.625E-04
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1 1 3 -7.117E-04
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -4.768E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -6.625E-04
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1 2 3 7.117E-04
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 4.768E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.15000
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Phonon energies in Hartree :
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-4.839044E-05 -2.013094E-05 3.019928E-06 7.259250E-06 1.410629E-05
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5.875695E-05
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Phonon frequencies in cm-1 :
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- -1.062047E+01 -4.418232E+00 6.627975E-01 1.593221E+00 3.095974E+00
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- 1.289566E+01
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Speed of sound for this q and mode:
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in atomic units: 0.3172894142E-04
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in units km/s: 0.06941
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Partial Debye temperature for this q and mode:
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in atomic units: 0.5965062892E-05
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in SI units K : 1.88362
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Speed of sound for this q and mode:
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in atomic units: 0.7626948188E-04
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in units km/s: 0.16685
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1433871525E-04
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in SI units K : 4.52780
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Speed of sound for this q and mode:
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in atomic units: 0.1482081150E-03
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in units km/s: 0.32423
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Partial Debye temperature for this q and mode:
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in atomic units: 0.2786322793E-04
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in SI units K : 8.79850
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.073E-03
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1 1 3 7.389E-04
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -4.109E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.073E-03
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1 2 3 -7.389E-04
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 4.109E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.20000
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Phonon energies in Hartree :
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-2.150742E-05 -8.580173E-06 1.930891E-05 2.400701E-05 4.840050E-05
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7.388597E-05
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Phonon frequencies in cm-1 :
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- -4.720332E+00 -1.883130E+00 4.237815E+00 5.268929E+00 1.062268E+01
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- 1.621610E+01
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Speed of sound for this q and mode:
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in atomic units: -0.6761084303E-04
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in units km/s: -0.14791
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Partial Debye temperature for this q and mode:
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in atomic units: -0.1271088517E-04
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in SI units K : -4.01378
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Speed of sound for this q and mode:
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in atomic units: 0.1521521146E-03
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in units km/s: 0.33286
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Partial Debye temperature for this q and mode:
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in atomic units: 0.2860470258E-04
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in SI units K : 9.03264
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Speed of sound for this q and mode:
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in atomic units: 0.1891726255E-03
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in units km/s: 0.41385
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Partial Debye temperature for this q and mode:
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in atomic units: 0.3556458420E-04
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in SI units K : 11.23039
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.463E-03
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1 1 3 2.320E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -3.318E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.463E-03
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1 2 3 -2.320E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 3.318E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.25000
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Phonon energies in Hartree :
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-3.180537E-05 -1.597640E-05 3.539479E-05 4.206085E-05 8.373358E-05
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8.545059E-05
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Phonon frequencies in cm-1 :
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- -6.980472E+00 -3.506414E+00 7.768259E+00 9.231290E+00 1.837740E+01
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- 1.875424E+01
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.744E-03
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1 1 3 3.842E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -2.503E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.744E-03
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1 2 3 -3.842E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 2.503E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.30000
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Phonon energies in Hartree :
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-3.909002E-05 -2.312978E-05 4.744042E-05 6.188195E-05 9.310706E-05
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1.045824E-04
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Phonon frequencies in cm-1 :
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- -8.579268E+00 -5.076399E+00 1.041197E+01 1.358152E+01 2.043464E+01
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- 2.295318E+01
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.837E-03
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1 1 3 5.152E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -1.770E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.837E-03
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1 2 3 -5.152E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 1.770E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.35000
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Phonon energies in Hartree :
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-4.332324E-05 -2.958698E-05 5.939967E-05 7.979950E-05 9.693145E-05
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1.168478E-04
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Phonon frequencies in cm-1 :
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- -9.508352E+00 -6.493591E+00 1.303672E+01 1.751397E+01 2.127399E+01
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- 2.564513E+01
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.713E-03
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1 1 3 6.154E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -1.194E-02
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.713E-03
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1 2 3 -6.154E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 1.194E-02
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.40000
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Phonon energies in Hartree :
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-4.468850E-05 -3.484402E-05 7.063009E-05 9.544708E-05 9.721398E-05
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1.224137E-04
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Phonon frequencies in cm-1 :
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- -9.807992E+00 -7.647378E+00 1.550151E+01 2.094821E+01 2.133600E+01
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- 2.686671E+01
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.452E-03
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1 1 3 6.782E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -8.263E-03
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.452E-03
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1 2 3 -6.782E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 8.263E-03
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.45000
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Phonon energies in Hartree :
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-4.373546E-05 -3.868267E-05 8.054625E-05 9.430754E-05 1.082076E-04
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1.223419E-04
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Phonon frequencies in cm-1 :
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- -9.598825E+00 -8.489864E+00 1.767786E+01 2.069811E+01 2.374882E+01
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- 2.685094E+01
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asrflag is 2
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1 1 1 0.000E+00
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1 1 2 1.304E-03
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1 1 3 6.996E-03
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2 1 1 0.000E+00
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2 1 2 0.000E+00
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2 1 3 -6.996E-03
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3 1 1 0.000E+00
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3 1 2 0.000E+00
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3 1 3 0.000E+00
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1 2 1 0.000E+00
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1 2 2 -1.304E-03
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1 2 3 -6.996E-03
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2 2 1 0.000E+00
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2 2 2 0.000E+00
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2 2 3 6.996E-03
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3 2 1 0.000E+00
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3 2 2 0.000E+00
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3 2 3 0.000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
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Phonon energies in Hartree :
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-4.149562E-05 -4.149562E-05 8.860423E-05 8.860423E-05 1.173919E-04
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1.173919E-04
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Phonon frequencies in cm-1 :
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- -9.107235E+00 -9.107235E+00 1.944638E+01 1.944638E+01 2.576455E+01
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- 2.576455E+01
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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================================================================================
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+Total cpu time 0.046 and wall time 0.046 sec
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anaddb : the run completed succesfully.
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