mirror of https://github.com/abinit/abinit.git
758 lines
38 KiB
Plaintext
758 lines
38 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 19h09 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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dieflag 1
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nlflag 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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Frequency information :
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nfreq 100
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frmin 0.00000000E+00
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frmax 2.00000000E-03
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Non-linear response information :
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alphon 1
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prtmbm 1
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ramansr 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)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
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R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
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R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
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Unit cell volume ucvol= 2.9914923E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+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 0.0000000 Al
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2) 0.2500000 0.2500000 0.2500000 As
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DDB file with 2 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 -1.429236 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 -1.429236 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 -1.429236 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 1.992108E+00 7.735737E-18 7.711034E-18
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1 2 7.735737E-18 1.992108E+00 -7.760440E-18
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1 3 -7.735737E-18 -7.735737E-18 1.992108E+00
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2 1 -1.992108E+00 -7.735737E-18 -7.711034E-18
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2 2 -7.735737E-18 -1.992108E+00 7.760440E-18
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2 3 7.735737E-18 7.735737E-18 -1.992108E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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Non-linear optical coefficients d (pm/V)
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0.000000 0.000000 0.000000 32.723426 0.000000 0.000000
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0.000000 -0.000000 0.000000 0.000000 32.723426 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 32.723426
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The violation of the Raman sum rule
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by the first-order electronic dielectric tensors is as follows
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atom
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displacement
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1 0.000000000 0.000000000 0.000000000
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0.000000000 0.000000000 -0.005004057
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0.000000000 -0.005004057 -0.000000000
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2 -0.000000000 0.000000000 -0.005004057
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0.000000000 0.000000001 0.000000000
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-0.005004057 0.000000000 0.000000000
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3 0.000000000 -0.005004057 0.000000000
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-0.005004057 0.000000000 0.000000000
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0.000000000 0.000000000 0.000000000
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First-order change in the electronic dielectric
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susceptibility tensor (Bohr^-1)
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induced by an atomic displacement
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(after imposing the sum over all atoms to vanish)
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atom displacement
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1 1 0.000000000 0.000000000 0.000000000
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0.000000000 -0.000000000 -0.192466932
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0.000000000 -0.192466932 -0.000000000
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1 2 -0.000000000 0.000000000 -0.192466932
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0.000000000 0.000000000 0.000000000
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-0.192466932 0.000000000 0.000000000
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1 3 0.000000000 -0.192466932 0.000000000
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-0.192466932 -0.000000000 0.000000000
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0.000000000 0.000000000 0.000000000
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2 1 -0.000000000 -0.000000000 -0.000000000
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-0.000000000 -0.000000000 0.192466932
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-0.000000000 0.192466932 0.000000000
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2 2 0.000000000 -0.000000000 0.192466932
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-0.000000000 -0.000000000 -0.000000000
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0.192466932 -0.000000000 -0.000000000
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2 3 -0.000000000 0.192466932 -0.000000000
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0.192466932 -0.000000000 -0.000000000
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-0.000000000 -0.000000000 -0.000000000
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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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0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03
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1.620427E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02
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- 3.556426E+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 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 2.32020398E-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 2.32020414E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 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 2.32020398E-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 2.32020414E-03 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 2.32020398E-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 2.32020414E-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 4 Energy 1.620427E-03
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- 1 1.52645628E-07 1.35147998E-07 3.86630695E-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 -1.39237441E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 1.620427E-03
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- 1 6.16729189E-07 3.86630691E-03 -1.35172346E-07
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 -2.22102888E-07 -1.39237440E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 6 Energy 1.620427E-03
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- 1 3.86630691E-03 -6.16734525E-07 -1.52624068E-07
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 2 -1.39237440E-03 2.22104810E-07 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Analysis of degeneracies and characters (maximum tolerance=1.00E-06 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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degenerate with vibration modes # 2 to 3
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3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 -0.0 -0.0 0.0 0.0 1.0 -1.0 -1.0 1.0
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-0.0 0.0 0.0 -0.0 1.0 1.0 -1.0 -1.0
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Symmetry characters of vibration mode # 4
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degenerate with vibration modes # 5 to 6
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3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 -0.0 0.0 -0.0 -0.0 1.0 -1.0 -1.0 1.0
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-0.0 -0.0 0.0 0.0 1.0 1.0 -1.0 -1.0
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================================================================================
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The alphon input variable is non-zero, will mix the degenerate phonon modes
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in order to align the mode effective charges with the cartesian axes.
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Mode effective charges
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Mode number. x y z length
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- 1 -0.000000 -0.000000 -0.000000 0.000000
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- 2 0.000000 -0.000000 0.000000 0.000000
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- 3 -0.000000 0.000000 0.000000 0.000000
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- 4 -0.000000 0.000000 2.549253 2.549253
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- 5 0.000000 2.549253 -0.000000 2.549253
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- 6 2.549253 0.000000 -0.000000 2.549253
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Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs()<tol14.
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Mode number. xx yy zz xy xz yz trace
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- 1 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 2 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 3 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 4 Real 0.0000E+00 0.0000E+00 1.0974E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.0974E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 5 Real 0.0000E+00 1.0974E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 1.0974E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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- 6 Real 1.0974E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 1.0974E-04
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- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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Electronic dielectric tensor
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14.90775986 -0.00000000 0.00000000
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0.00000000 14.90775986 -0.00000000
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-0.00000000 -0.00000000 14.90775986
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Relaxed ion dielectric tensor
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16.66342787 0.00000000 0.00000000
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0.00000000 16.66342787 -0.00000000
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0.00000000 -0.00000000 16.66342787
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Frequency dependent dielectric constant:
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ddb_diel : the number of frequencies is larger than 10 => I will consider only
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the three principal directions, assume that the tensor
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is diagonalized, and give dielectric constant and
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reflectivities.
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Frequency(Hartree) Dielectric constant Reflectivity
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x y z x y z
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0.0000E+00 1.6663E+01 1.6663E+01 1.6663E+01 3.6779E-01 3.6779E-01 3.6779E-01
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2.0202E-05 1.6664E+01 1.6664E+01 1.6664E+01 3.6780E-01 3.6780E-01 3.6780E-01
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4.0404E-05 1.6665E+01 1.6665E+01 1.6665E+01 3.6781E-01 3.6781E-01 3.6781E-01
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6.0606E-05 1.6666E+01 1.6666E+01 1.6666E+01 3.6782E-01 3.6782E-01 3.6782E-01
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8.0808E-05 1.6668E+01 1.6668E+01 1.6668E+01 3.6785E-01 3.6785E-01 3.6785E-01
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1.0101E-04 1.6670E+01 1.6670E+01 1.6670E+01 3.6787E-01 3.6787E-01 3.6787E-01
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1.2121E-04 1.6673E+01 1.6673E+01 1.6673E+01 3.6791E-01 3.6791E-01 3.6791E-01
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1.4141E-04 1.6677E+01 1.6677E+01 1.6677E+01 3.6795E-01 3.6795E-01 3.6795E-01
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1.6162E-04 1.6681E+01 1.6681E+01 1.6681E+01 3.6800E-01 3.6800E-01 3.6800E-01
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1.8182E-04 1.6686E+01 1.6686E+01 1.6686E+01 3.6805E-01 3.6805E-01 3.6805E-01
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2.0202E-04 1.6691E+01 1.6691E+01 1.6691E+01 3.6811E-01 3.6811E-01 3.6811E-01
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2.2222E-04 1.6697E+01 1.6697E+01 1.6697E+01 3.6818E-01 3.6818E-01 3.6818E-01
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2.4242E-04 1.6704E+01 1.6704E+01 1.6704E+01 3.6826E-01 3.6826E-01 3.6826E-01
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2.6263E-04 1.6711E+01 1.6711E+01 1.6711E+01 3.6834E-01 3.6834E-01 3.6834E-01
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2.8283E-04 1.6719E+01 1.6719E+01 1.6719E+01 3.6843E-01 3.6843E-01 3.6843E-01
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3.0303E-04 1.6727E+01 1.6727E+01 1.6727E+01 3.6853E-01 3.6853E-01 3.6853E-01
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3.2323E-04 1.6736E+01 1.6736E+01 1.6736E+01 3.6863E-01 3.6863E-01 3.6863E-01
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3.4343E-04 1.6746E+01 1.6746E+01 1.6746E+01 3.6874E-01 3.6874E-01 3.6874E-01
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3.6364E-04 1.6757E+01 1.6757E+01 1.6757E+01 3.6886E-01 3.6886E-01 3.6886E-01
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3.8384E-04 1.6768E+01 1.6768E+01 1.6768E+01 3.6899E-01 3.6899E-01 3.6899E-01
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4.0404E-04 1.6780E+01 1.6780E+01 1.6780E+01 3.6913E-01 3.6913E-01 3.6913E-01
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4.2424E-04 1.6793E+01 1.6793E+01 1.6793E+01 3.6928E-01 3.6928E-01 3.6928E-01
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4.4444E-04 1.6806E+01 1.6806E+01 1.6806E+01 3.6943E-01 3.6943E-01 3.6943E-01
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4.6465E-04 1.6821E+01 1.6821E+01 1.6821E+01 3.6960E-01 3.6960E-01 3.6960E-01
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4.8485E-04 1.6836E+01 1.6836E+01 1.6836E+01 3.6977E-01 3.6977E-01 3.6977E-01
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5.0505E-04 1.6852E+01 1.6852E+01 1.6852E+01 3.6996E-01 3.6996E-01 3.6996E-01
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5.2525E-04 1.6870E+01 1.6870E+01 1.6870E+01 3.7015E-01 3.7015E-01 3.7015E-01
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5.4545E-04 1.6888E+01 1.6888E+01 1.6888E+01 3.7036E-01 3.7036E-01 3.7036E-01
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5.6566E-04 1.6907E+01 1.6907E+01 1.6907E+01 3.7058E-01 3.7058E-01 3.7058E-01
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5.8586E-04 1.6927E+01 1.6927E+01 1.6927E+01 3.7081E-01 3.7081E-01 3.7081E-01
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6.0606E-04 1.6949E+01 1.6949E+01 1.6949E+01 3.7105E-01 3.7105E-01 3.7105E-01
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6.2626E-04 1.6972E+01 1.6972E+01 1.6972E+01 3.7131E-01 3.7131E-01 3.7131E-01
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6.4646E-04 1.6996E+01 1.6996E+01 1.6996E+01 3.7158E-01 3.7158E-01 3.7158E-01
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6.6667E-04 1.7021E+01 1.7021E+01 1.7021E+01 3.7186E-01 3.7186E-01 3.7186E-01
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6.8687E-04 1.7048E+01 1.7048E+01 1.7048E+01 3.7217E-01 3.7217E-01 3.7217E-01
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7.0707E-04 1.7076E+01 1.7076E+01 1.7076E+01 3.7248E-01 3.7248E-01 3.7248E-01
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7.2727E-04 1.7106E+01 1.7106E+01 1.7106E+01 3.7282E-01 3.7282E-01 3.7282E-01
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7.4747E-04 1.7138E+01 1.7138E+01 1.7138E+01 3.7317E-01 3.7317E-01 3.7317E-01
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7.6768E-04 1.7171E+01 1.7171E+01 1.7171E+01 3.7355E-01 3.7355E-01 3.7355E-01
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7.8788E-04 1.7207E+01 1.7207E+01 1.7207E+01 3.7394E-01 3.7394E-01 3.7394E-01
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8.0808E-04 1.7245E+01 1.7245E+01 1.7245E+01 3.7436E-01 3.7436E-01 3.7436E-01
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8.2828E-04 1.7284E+01 1.7284E+01 1.7284E+01 3.7480E-01 3.7480E-01 3.7480E-01
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8.4848E-04 1.7327E+01 1.7327E+01 1.7327E+01 3.7527E-01 3.7527E-01 3.7527E-01
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8.6869E-04 1.7371E+01 1.7371E+01 1.7371E+01 3.7576E-01 3.7576E-01 3.7576E-01
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8.8889E-04 1.7419E+01 1.7419E+01 1.7419E+01 3.7629E-01 3.7629E-01 3.7629E-01
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9.0909E-04 1.7470E+01 1.7470E+01 1.7470E+01 3.7684E-01 3.7684E-01 3.7684E-01
|
|
9.2929E-04 1.7524E+01 1.7524E+01 1.7524E+01 3.7743E-01 3.7743E-01 3.7743E-01
|
|
9.4949E-04 1.7581E+01 1.7581E+01 1.7581E+01 3.7806E-01 3.7806E-01 3.7806E-01
|
|
9.6970E-04 1.7643E+01 1.7643E+01 1.7643E+01 3.7873E-01 3.7873E-01 3.7873E-01
|
|
9.8990E-04 1.7709E+01 1.7709E+01 1.7709E+01 3.7944E-01 3.7944E-01 3.7944E-01
|
|
1.0101E-03 1.7779E+01 1.7779E+01 1.7779E+01 3.8020E-01 3.8020E-01 3.8020E-01
|
|
1.0303E-03 1.7855E+01 1.7855E+01 1.7855E+01 3.8101E-01 3.8101E-01 3.8101E-01
|
|
1.0505E-03 1.7936E+01 1.7936E+01 1.7936E+01 3.8188E-01 3.8188E-01 3.8188E-01
|
|
1.0707E-03 1.8024E+01 1.8024E+01 1.8024E+01 3.8281E-01 3.8281E-01 3.8281E-01
|
|
1.0909E-03 1.8119E+01 1.8119E+01 1.8119E+01 3.8381E-01 3.8381E-01 3.8381E-01
|
|
1.1111E-03 1.8221E+01 1.8221E+01 1.8221E+01 3.8489E-01 3.8489E-01 3.8489E-01
|
|
1.1313E-03 1.8333E+01 1.8333E+01 1.8333E+01 3.8606E-01 3.8606E-01 3.8606E-01
|
|
1.1515E-03 1.8454E+01 1.8454E+01 1.8454E+01 3.8732E-01 3.8732E-01 3.8732E-01
|
|
1.1717E-03 1.8587E+01 1.8587E+01 1.8587E+01 3.8868E-01 3.8868E-01 3.8868E-01
|
|
1.1919E-03 1.8733E+01 1.8733E+01 1.8733E+01 3.9017E-01 3.9017E-01 3.9017E-01
|
|
1.2121E-03 1.8894E+01 1.8894E+01 1.8894E+01 3.9180E-01 3.9180E-01 3.9180E-01
|
|
1.2323E-03 1.9072E+01 1.9072E+01 1.9072E+01 3.9358E-01 3.9358E-01 3.9358E-01
|
|
1.2525E-03 1.9269E+01 1.9269E+01 1.9269E+01 3.9554E-01 3.9554E-01 3.9554E-01
|
|
1.2727E-03 1.9491E+01 1.9491E+01 1.9491E+01 3.9771E-01 3.9771E-01 3.9771E-01
|
|
1.2929E-03 1.9739E+01 1.9739E+01 1.9739E+01 4.0012E-01 4.0012E-01 4.0012E-01
|
|
1.3131E-03 2.0022E+01 2.0022E+01 2.0022E+01 4.0281E-01 4.0281E-01 4.0281E-01
|
|
1.3333E-03 2.0344E+01 2.0344E+01 2.0344E+01 4.0584E-01 4.0584E-01 4.0584E-01
|
|
1.3535E-03 2.0716E+01 2.0716E+01 2.0716E+01 4.0926E-01 4.0926E-01 4.0926E-01
|
|
1.3737E-03 2.1149E+01 2.1149E+01 2.1149E+01 4.1317E-01 4.1317E-01 4.1317E-01
|
|
1.3939E-03 2.1660E+01 2.1660E+01 2.1660E+01 4.1767E-01 4.1767E-01 4.1767E-01
|
|
1.4141E-03 2.2272E+01 2.2272E+01 2.2272E+01 4.2290E-01 4.2290E-01 4.2290E-01
|
|
1.4343E-03 2.3018E+01 2.3018E+01 2.3018E+01 4.2907E-01 4.2907E-01 4.2907E-01
|
|
1.4545E-03 2.3946E+01 2.3946E+01 2.3946E+01 4.3644E-01 4.3644E-01 4.3644E-01
|
|
1.4747E-03 2.5132E+01 2.5132E+01 2.5132E+01 4.4542E-01 4.4542E-01 4.4542E-01
|
|
1.4949E-03 2.6701E+01 2.6701E+01 2.6701E+01 4.5658E-01 4.5658E-01 4.5658E-01
|
|
1.5152E-03 2.8873E+01 2.8873E+01 2.8873E+01 4.7086E-01 4.7086E-01 4.7086E-01
|
|
1.5354E-03 3.2079E+01 3.2079E+01 3.2079E+01 4.8982E-01 4.8982E-01 4.8982E-01
|
|
1.5556E-03 3.7283E+01 3.7283E+01 3.7283E+01 5.1631E-01 5.1631E-01 5.1631E-01
|
|
1.5758E-03 4.7197E+01 4.7197E+01 4.7197E+01 5.5632E-01 5.5632E-01 5.5632E-01
|
|
1.5960E-03 7.3487E+01 7.3487E+01 7.3487E+01 6.2579E-01 6.2579E-01 6.2579E-01
|
|
1.6162E-03 3.4883E+02 3.4883E+02 3.4883E+02 8.0705E-01 8.0705E-01 8.0705E-01
|
|
1.6364E-03 -7.3914E+01 -7.3914E+01 -7.3914E+01 1.0000E+00 1.0000E+00 1.0000E+00
|
|
1.6566E-03 -2.4020E+01 -2.4020E+01 -2.4020E+01 1.0000E+00 1.0000E+00 1.0000E+00
|
|
1.6768E-03 -9.9084E+00 -9.9084E+00 -9.9084E+00 1.0000E+00 1.0000E+00 1.0000E+00
|
|
1.6970E-03 -3.2474E+00 -3.2474E+00 -3.2474E+00 1.0000E+00 1.0000E+00 1.0000E+00
|
|
1.7172E-03 6.3065E-01 6.3065E-01 6.3065E-01 1.3166E-02 1.3166E-02 1.3166E-02
|
|
1.7374E-03 3.1680E+00 3.1680E+00 3.1680E+00 7.8707E-02 7.8707E-02 7.8707E-02
|
|
1.7576E-03 4.9571E+00 4.9571E+00 4.9571E+00 1.4450E-01 1.4450E-01 1.4450E-01
|
|
1.7778E-03 6.2863E+00 6.2863E+00 6.2863E+00 1.8469E-01 1.8469E-01 1.8469E-01
|
|
1.7980E-03 7.3124E+00 7.3124E+00 7.3124E+00 2.1166E-01 2.1166E-01 2.1166E-01
|
|
1.8182E-03 8.1284E+00 8.1284E+00 8.1284E+00 2.3103E-01 2.3103E-01 2.3103E-01
|
|
1.8384E-03 8.7927E+00 8.7927E+00 8.7927E+00 2.4564E-01 2.4564E-01 2.4564E-01
|
|
1.8586E-03 9.3439E+00 9.3439E+00 9.3439E+00 2.5705E-01 2.5705E-01 2.5705E-01
|
|
1.8788E-03 9.8085E+00 9.8085E+00 9.8085E+00 2.6621E-01 2.6621E-01 2.6621E-01
|
|
1.8990E-03 1.0205E+01 1.0205E+01 1.0205E+01 2.7373E-01 2.7373E-01 2.7373E-01
|
|
1.9192E-03 1.0548E+01 1.0548E+01 1.0548E+01 2.8002E-01 2.8002E-01 2.8002E-01
|
|
1.9394E-03 1.0848E+01 1.0848E+01 1.0848E+01 2.8536E-01 2.8536E-01 2.8536E-01
|
|
1.9596E-03 1.1111E+01 1.1111E+01 1.1111E+01 2.8994E-01 2.8994E-01 2.8994E-01
|
|
1.9798E-03 1.1345E+01 1.1345E+01 1.1345E+01 2.9392E-01 2.9392E-01 2.9392E-01
|
|
2.0000E-03 1.1553E+01 1.1553E+01 1.1553E+01 2.9741E-01 2.9741E-01 2.9741E-01
|
|
|
|
|
|
Raman susceptibilities of transverse zone-center phonon modes
|
|
-------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000001 0.000000000
|
|
- 0.000000001 -0.000000000 -0.000000000
|
|
- 0.000000000 -0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
- 0.000000000 -0.000000000 0.000000001
|
|
- -0.000000000 -0.000000000 -0.000000000
|
|
- 0.000000001 -0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
- -0.000000000 -0.000000000 -0.000000000
|
|
- -0.000000000 0.000000000 0.000000001
|
|
- -0.000000000 0.000000001 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 4 ( 355.64 cm-1)
|
|
- 0.000000000 -0.017505597 0.000000000
|
|
- -0.017505597 0.000000000 0.000000000
|
|
- 0.000000000 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 5 ( 355.64 cm-1)
|
|
- -0.000000000 0.000000000 -0.017505597
|
|
- 0.000000000 0.000000000 0.000000000
|
|
- -0.017505597 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 6 ( 355.64 cm-1)
|
|
- 0.000000000 0.000000000 0.000000000
|
|
- 0.000000000 0.000000000 -0.017505597
|
|
- 0.000000000 -0.017505597 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
|
|
|
|
Output of the EO tensor (pm/V) in Voigt notations
|
|
=================================================
|
|
|
|
Mode by mode decomposition
|
|
|
|
|
|
Mode 4 ( 355.64 cm-1)
|
|
0.000000000 -0.000000000 -0.000000001
|
|
-0.000000000 0.000000000 0.000000000
|
|
0.000000000 -0.000000000 -0.000000001
|
|
0.000000000 -0.000000000 -0.000000001
|
|
0.000000000 -0.000000000 -0.000000001
|
|
-0.000000000 0.000000000 0.444016682
|
|
|
|
Mode 5 ( 355.64 cm-1)
|
|
0.000000000 0.000000001 -0.000000000
|
|
-0.000000000 -0.000000001 0.000000000
|
|
-0.000000000 -0.000000001 0.000000000
|
|
-0.000000000 -0.000000001 0.000000000
|
|
0.000000000 0.444016682 -0.000000000
|
|
-0.000000000 -0.000000001 0.000000000
|
|
|
|
Mode 6 ( 355.64 cm-1)
|
|
-0.000000001 -0.000000000 0.000000000
|
|
0.000000000 0.000000000 -0.000000000
|
|
0.000000001 0.000000000 -0.000000000
|
|
0.444016683 0.000000000 -0.000000000
|
|
-0.000000000 -0.000000000 0.000000000
|
|
-0.000000000 -0.000000000 0.000000000
|
|
|
|
Electronic contribution to the EO tensor
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
-0.000000000 0.000000000 -0.000000000
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
-0.588971086 -0.000000000 -0.000000000
|
|
-0.000000000 -0.588971086 -0.000000000
|
|
-0.000000000 -0.000000000 -0.588971086
|
|
|
|
|
|
Total EO tensor (pm/V) in Voigt notations
|
|
-0.000000001 0.000000000 -0.000000001
|
|
-0.000000000 -0.000000001 -0.000000000
|
|
0.000000001 -0.000000001 -0.000000001
|
|
-0.144954403 -0.000000001 -0.000000001
|
|
-0.000000000 -0.144954404 -0.000000001
|
|
-0.000000000 -0.000000001 -0.144954404
|
|
|
|
================================================================================
|
|
|
|
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 :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03
|
|
1.713190E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02
|
|
- 3.760017E+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 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 2.32020398E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 2.32020414E-03
|
|
- 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 2.32020398E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 2.32020414E-03 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 2.32020400E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 2.32020414E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 1.620427E-03
|
|
- 1 0.00000000E+00 1.35169076E-07 3.86630696E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 -1.39237441E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 1.620427E-03
|
|
- 1 0.00000000E+00 3.86630696E-03 -1.35169076E-07
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -1.39237441E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 1.713190E-03
|
|
; 1 3.86630695E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -1.39237442E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
|
|
Raman susceptibility of zone-center phonons, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000001 0.000000000
|
|
- 0.000000001 -0.000000000 -0.000000000
|
|
- 0.000000000 -0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
- 0.000000000 -0.000000000 0.000000001
|
|
- -0.000000000 -0.000000000 0.000000000
|
|
- 0.000000001 0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
- -0.000000000 -0.000000000 -0.000000000
|
|
- -0.000000000 0.000000000 0.000000001
|
|
- -0.000000000 0.000000001 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 4 ( 355.64 cm-1)
|
|
- 0.000000000 -0.017505597 -0.000000612
|
|
- -0.017505597 0.000000000 0.000000000
|
|
- -0.000000612 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 5 ( 355.64 cm-1)
|
|
- -0.000000000 0.000000612 -0.017505597
|
|
- 0.000000612 0.000000000 0.000000000
|
|
- -0.017505597 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 6 ( 376.00 cm-1)
|
|
; 0.000000000 -0.000000000 -0.000000000
|
|
; -0.000000000 -0.000000000 -0.020240246
|
|
; -0.000000000 -0.020240246 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000819335
|
|
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03
|
|
1.713190E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02
|
|
- 3.760017E+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 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 2.32020398E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 2.32020413E-03
|
|
- 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 -2.32020399E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -2.32020413E-03 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 2.32020398E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 2.32020414E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 1.620427E-03
|
|
- 1 1.52635838E-07 0.00000000E+00 3.86630696E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 0.00000000E+00 -1.39237441E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 1.620427E-03
|
|
- 1 3.86630696E-03 0.00000000E+00 -1.52635838E-07
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -1.39237441E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 1.713190E-03
|
|
; 1 0.00000000E+00 3.86630695E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -1.39237442E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
|
|
Raman susceptibility of zone-center phonons, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000001 0.000000000
|
|
- 0.000000001 -0.000000000 -0.000000000
|
|
- 0.000000000 -0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000000 -0.000000001
|
|
- 0.000000000 0.000000000 0.000000000
|
|
- -0.000000001 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
- -0.000000000 -0.000000000 0.000000000
|
|
- -0.000000000 -0.000000000 0.000000001
|
|
- 0.000000000 0.000000001 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 4 ( 355.64 cm-1)
|
|
- 0.000000000 -0.017505597 0.000000000
|
|
- -0.017505597 0.000000000 -0.000000691
|
|
- 0.000000000 -0.000000691 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 5 ( 355.64 cm-1)
|
|
- 0.000000000 0.000000691 -0.000000000
|
|
- 0.000000691 0.000000000 -0.017505597
|
|
- -0.000000000 -0.017505597 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 6 ( 376.00 cm-1)
|
|
; -0.000000000 0.000000000 -0.020240246
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; -0.020240246 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000819335
|
|
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 1.620427E-03 1.620427E-03
|
|
1.713190E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 3.556426E+02 3.556426E+02
|
|
- 3.760017E+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 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 3.08284242E-07 2.32020397E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 3.08284263E-07 2.32020411E-03
|
|
- 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 -2.32020396E-03 3.08284244E-07
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -2.32020412E-03 3.08284263E-07
|
|
- 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 2.32020398E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 2.32020414E-03 0.00000000E+00 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 1.620427E-03
|
|
- 1 5.33659128E-07 3.86630692E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -1.92186840E-07 -1.39237440E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 1.620427E-03
|
|
- 1 3.86630692E-03 -5.33659128E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 -1.39237440E-03 1.92186840E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 1.713190E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 3.86630695E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -1.39237442E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
|
|
Raman susceptibility of zone-center phonons, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000001 0.000000000
|
|
- 0.000000001 0.000000000 -0.000000000
|
|
- 0.000000000 -0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
- -0.000000000 0.000000000 -0.000000001
|
|
- 0.000000000 0.000000000 0.000000000
|
|
- -0.000000001 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
- -0.000000000 -0.000000000 0.000000000
|
|
- -0.000000000 -0.000000000 0.000000001
|
|
- 0.000000000 0.000000001 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 4 ( 355.64 cm-1)
|
|
- -0.000000000 0.000000000 -0.017505597
|
|
- 0.000000000 0.000000000 -0.000002416
|
|
- -0.017505597 -0.000002416 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 5 ( 355.64 cm-1)
|
|
- 0.000000000 -0.000000000 0.000002416
|
|
- -0.000000000 -0.000000000 -0.017505597
|
|
- 0.000002416 -0.017505597 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000612892
|
|
|
|
Mod 6 ( 376.00 cm-1)
|
|
; 0.000000000 -0.020240246 0.000000000
|
|
; -0.020240246 -0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000819335
|
|
|
|
|
|
Generalized Lyddane-Sachs-Teller relation at zero frequency :
|
|
Direction Dielectric constant
|
|
1.00000 0.00000 0.00000 16.66342787
|
|
0.00000 1.00000 0.00000 16.66342787
|
|
0.00000 0.00000 1.00000 16.66342787
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.2
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.149 and wall time 0.189 sec
|
|
|
|
anaddb : the run completed succesfully.
|