mirror of https://github.com/abinit/abinit.git
568 lines
25 KiB
Plaintext
568 lines
25 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 19h05 )
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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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elaflag 3
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instrflag 1
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piezoflag 3
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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 1
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frmin 0.00000000E+00
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frmax 1.00000000E+01
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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 1
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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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================================================================================
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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 5.0481150 5.0481150 G(1)= -0.0990469 0.0990469 0.0990469
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R(2)= 5.0481150 0.0000000 5.0481150 G(2)= 0.0990469 -0.0990469 0.0990469
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R(3)= 5.0481150 5.0481150 0.0000000 G(3)= 0.0990469 0.0990469 -0.0990469
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Unit cell volume ucvol= 2.5728693E+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) 0.2500000 0.2500000 0.2500000 P
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2) 0.0000000 0.0000000 0.0000000 Al
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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 -0.001266 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 -0.001266 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 -0.001266 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 -2.207969E+00 -2.509276E-18 -2.443297E-18
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1 2 -2.509276E-18 -2.207969E+00 2.575255E-18
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1 3 2.509276E-18 2.509276E-18 -2.207969E+00
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2 1 2.207969E+00 2.509276E-18 2.443297E-18
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2 2 2.509276E-18 2.207969E+00 -2.575255E-18
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2 3 -2.509276E-18 -2.509276E-18 2.207969E+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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-0.000005 0.000000 -0.000003 8.934453 -0.000001 -0.000003
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-0.000003 -0.000001 -0.000002 -0.000001 8.934453 0.000000
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-0.000001 -0.000001 -0.000005 -0.000002 -0.000003 8.934453
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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 -0.000000005 -0.000000000 -0.000000000
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-0.000000000 -0.000000000 -0.000021870
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-0.000000000 -0.000021870 0.000000005
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2 0.000000005 -0.000000005 -0.000021875
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-0.000000005 -0.000000010 -0.000000005
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-0.000021875 -0.000000005 -0.000000005
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3 -0.000000005 -0.000021875 -0.000000005
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-0.000021875 0.000000000 -0.000000005
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-0.000000005 -0.000000005 -0.000000005
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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 -0.000000006 0.000000000 0.000000000
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0.000000000 -0.000000000 0.043617192
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0.000000000 0.043617192 0.000000006
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1 2 0.000000006 -0.000000006 0.043617186
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-0.000000006 -0.000000013 -0.000000006
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0.043617186 -0.000000006 -0.000000006
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1 3 -0.000000006 0.043617186 -0.000000006
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0.043617186 0.000000000 -0.000000006
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-0.000000006 -0.000000006 -0.000000006
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2 1 0.000000006 -0.000000000 -0.000000000
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-0.000000000 0.000000000 -0.043617192
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-0.000000000 -0.043617192 -0.000000006
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2 2 -0.000000006 0.000000006 -0.043617186
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0.000000006 0.000000013 0.000000006
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-0.043617186 0.000000006 0.000000006
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2 3 0.000000006 -0.043617186 0.000000006
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-0.043617186 -0.000000000 0.000000006
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0.000000006 0.000000006 0.000000006
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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 2.110819E-03 2.110819E-03
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2.110819E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 4.632713E+02 4.632713E+02
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- 4.632713E+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 3.07661655E-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 3.07661647E-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 -3.07661655E-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 -3.07661647E-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 3.07661655E-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 3.07661647E-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 2.110819E-03
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- 1 0.00000000E+00 0.00000000E+00 2.87150608E-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 -3.29637788E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 2.110819E-03
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- 1 0.00000000E+00 -2.87150608E-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 3.29637788E-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 2.110819E-03
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- 1 2.87150608E-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 -3.29637788E-03 0.00000000E+00 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 -3.115158 3.115158
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- 5 -0.000000 3.115158 0.000000 3.115158
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- 6 -3.115158 0.000000 0.000000 3.115158
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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 1.8546E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.8546E-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 1.8546E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 1.8546E-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 1.8546E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 1.8546E-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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6.12216718 0.00000000 0.00000000
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0.00000000 6.12216718 0.00000000
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0.00000000 0.00000000 6.12216718
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Relaxed ion dielectric tensor
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8.15521897 0.00000000 0.00000000
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0.00000000 8.15521897 0.00000000
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0.00000000 0.00000000 8.15521897
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Frequency dependent dielectric constant:
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Full dielectric tensor at frequency 0.0000E+00 Hartree
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8.15521897 0.00000000 0.00000000
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0.00000000 8.15521897 0.00000000
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0.00000000 0.00000000 8.15521897
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Raman susceptibilities of transverse zone-center phonon modes
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-------------------------------------------------------------
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Mod 1 ( 0.00 cm-1)
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- -0.000000000 0.000000000 -0.000000000
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- 0.000000000 -0.000000000 -0.000000000
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- -0.000000000 -0.000000000 -0.000000000
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
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Mod 2 ( 0.00 cm-1)
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- -0.000000000 0.000000000 -0.000000000
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- 0.000000000 0.000000000 0.000000000
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- -0.000000000 0.000000000 0.000000000
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
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Mod 3 ( 0.00 cm-1)
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- -0.000000000 -0.000000000 0.000000000
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- -0.000000000 -0.000000000 0.000000000
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- 0.000000000 0.000000000 0.000000000
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
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Mod 4 ( 463.27 cm-1)
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- -0.000000001 0.004315218 -0.000000001
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- 0.004315218 0.000000000 -0.000000001
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- -0.000000001 -0.000000001 -0.000000001
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000037242
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Mod 5 ( 463.27 cm-1)
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- -0.000000001 0.000000001 -0.004315218
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- 0.000000001 0.000000001 0.000000001
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- -0.004315218 0.000000001 0.000000001
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000037242
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Mod 6 ( 463.27 cm-1)
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- -0.000000001 0.000000000 0.000000000
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- 0.000000000 -0.000000000 0.004315218
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- 0.000000000 0.004315218 0.000000001
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Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000037242
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Output of the EO tensor (pm/V) in Voigt notations
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=================================================
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Mode by mode decomposition
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Mode 4 ( 463.27 cm-1)
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0.000000000 0.000000000 -0.000000078
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-0.000000000 -0.000000000 0.000000000
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0.000000000 0.000000000 -0.000000078
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0.000000000 0.000000000 -0.000000078
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0.000000000 0.000000000 -0.000000078
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-0.000000000 -0.000000000 0.536131045
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Mode 5 ( 463.27 cm-1)
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-0.000000000 0.000000078 0.000000000
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0.000000000 -0.000000156 -0.000000000
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0.000000000 -0.000000078 -0.000000000
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0.000000000 -0.000000078 -0.000000000
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-0.000000000 0.536131045 0.000000000
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0.000000000 -0.000000078 -0.000000000
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Mode 6 ( 463.27 cm-1)
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-0.000000078 0.000000000 0.000000000
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-0.000000000 0.000000000 0.000000000
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0.000000078 -0.000000000 -0.000000000
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0.536131123 -0.000000000 -0.000000000
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0.000000000 -0.000000000 -0.000000000
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0.000000000 -0.000000000 -0.000000000
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Electronic contribution to the EO tensor
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0.000000585 0.000000271 0.000000130
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-0.000000038 0.000000083 0.000000158
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0.000000326 0.000000185 0.000000585
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-0.953493192 0.000000158 0.000000185
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0.000000130 -0.953493192 0.000000326
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0.000000271 -0.000000038 -0.953493192
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Total EO tensor (pm/V) in Voigt notations
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0.000000507 0.000000349 0.000000052
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-0.000000038 -0.000000073 0.000000158
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0.000000404 0.000000107 0.000000507
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-0.417362069 0.000000080 0.000000107
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0.000000130 -0.417362147 0.000000247
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0.000000271 -0.000000116 -0.417362147
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================================================================================
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Treat the second list of vectors
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Phonon at Gamma, with non-analyticity in the
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direction (cartesian coordinates) 1.00000 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 2.110819E-03 2.110819E-03
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2.436219E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 4.632713E+02 4.632713E+02
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- 5.346882E+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 3.07661655E-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 3.07661647E-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 -3.07661655E-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 -3.07661647E-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 3.07661654E-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 3.07661648E-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 2.110819E-03
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- 1 0.00000000E+00 0.00000000E+00 2.87150608E-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 -3.29637788E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 2.110819E-03
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- 1 0.00000000E+00 2.87150608E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
- 2 0.00000000E+00 -3.29637788E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 2.436219E-03
|
|
; 1 2.87150609E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -3.29637787E-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 0.000000000 -0.000000000
|
|
- 0.000000000 -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 -0.000000000
|
|
- 0.000000000 0.000000000 0.000000000
|
|
- -0.000000000 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 0.000000000
|
|
- 0.000000000 0.000000000 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000000000
|
|
|
|
Mod 4 ( 463.27 cm-1)
|
|
- -0.000000001 0.004315218 -0.000000001
|
|
- 0.004315218 0.000000000 -0.000000001
|
|
- -0.000000001 -0.000000001 -0.000000001
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000037242
|
|
|
|
Mod 5 ( 463.27 cm-1)
|
|
- 0.000000001 -0.000000001 0.004315218
|
|
- -0.000000001 -0.000000001 -0.000000001
|
|
- 0.004315218 -0.000000001 -0.000000001
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000037242
|
|
|
|
Mod 6 ( 534.69 cm-1)
|
|
; -0.000000002 -0.000000001 -0.000000000
|
|
; -0.000000001 0.000000000 0.006863765
|
|
; -0.000000000 0.006863765 -0.000000000
|
|
Spherical averages : G0= 0.000000000 G1= 0.000000000 G2= 0.000094223
|
|
|
|
|
|
Generalized Lyddane-Sachs-Teller relation at zero frequency :
|
|
Direction Dielectric constant
|
|
1.00000 0.00000 0.00000 8.15521897
|
|
|
|
================================================================================
|
|
|
|
Calculation of the internal-strain tensor
|
|
|
|
|
|
Force-response internal strain tensor(Unit:Hartree/bohr)
|
|
|
|
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
|
|
1 x 0.0000000 0.0000000 0.0000000 -0.2038947 0.0000000 -0.0000000
|
|
1 y 0.0000000 0.0000000 0.0000000 -0.0000000 -0.2038947 -0.0000000
|
|
1 z 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.2038947
|
|
2 x -0.0000000 -0.0000000 -0.0000000 0.2038947 -0.0000000 0.0000000
|
|
2 y -0.0000000 -0.0000000 -0.0000000 0.0000000 0.2038947 0.0000000
|
|
2 z -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.2038947
|
|
|
|
Displacement-response internal strain tensor (Unit:Bohr)
|
|
|
|
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
|
|
1 x 0.0000000 0.0000000 0.0000000 -0.8704551 0.0000000 -0.0000000
|
|
1 y 0.0000000 0.0000000 0.0000000 -0.0000000 -0.8704551 -0.0000000
|
|
1 z 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.8704551
|
|
2 x -0.0000000 -0.0000000 -0.0000000 0.8704551 -0.0000000 0.0000000
|
|
2 y -0.0000000 -0.0000000 -0.0000000 0.0000000 0.8704551 0.0000000
|
|
2 z -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.8704551
|
|
|
|
================================================================================
|
|
|
|
Calculation of the elastic and compliances tensor (Voigt notation)
|
|
|
|
|
|
Elastic Tensor (clamped ion) (unit:10^2GP):
|
|
|
|
1.6696205 0.9094163 0.9094163 0.0000000 0.0000000 0.0000000
|
|
0.9094163 1.6696206 0.9094163 0.0000000 0.0000000 0.0000000
|
|
0.9094163 0.9094163 1.6696206 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 1.2086646 -0.0000000 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 1.2086646 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 1.2086646
|
|
|
|
Elastic Tensor (relaxed ion) (unit:10^2GP):
|
|
(at fixed electric field boundary condition)
|
|
|
|
1.6696205 0.9094163 0.9094163 0.0000000 0.0000000 0.0000000
|
|
0.9094163 1.6696206 0.9094163 0.0000000 0.0000000 0.0000000
|
|
0.9094163 0.9094163 1.6696206 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.8027616 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.8027616 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.8027616
|
|
|
|
Compliance Tensor (clamped ion) (unit: 10^-2GP^-1):
|
|
|
|
0.9725106 -0.3429253 -0.3429253 0.0000000 -0.0000000 0.0000000
|
|
-0.3429253 0.9725106 -0.3429253 -0.0000000 -0.0000000 0.0000000
|
|
-0.3429253 -0.3429253 0.9725106 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.8273594 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.8273594 -0.0000000
|
|
0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.8273594
|
|
|
|
Compliance Tensor (relaxed ion) (unit: 10^-2GP^-1):
|
|
(at fixed electric field boundary condition)
|
|
|
|
0.9725106 -0.3429253 -0.3429253 0.0000000 -0.0000000 0.0000000
|
|
-0.3429253 0.9725106 -0.3429253 -0.0000000 -0.0000000 -0.0000000
|
|
-0.3429253 -0.3429253 0.9725106 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 -0.0000000 -0.0000000 1.2456999 0.0000000 0.0000000
|
|
0.0000000 -0.0000000 0.0000000 0.0000000 1.2456999 -0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 1.2456999
|
|
|
|
================================================================================
|
|
|
|
Calculation of the tensor related to piezoelectric effetc
|
|
(Elastic indices in Voigt notation)
|
|
|
|
|
|
Proper piezoelectric constants (clamped ion) (unit:c/m^2)
|
|
|
|
-0.00000000 -0.00000000 -0.00000000
|
|
-0.00000000 -0.00000000 -0.00000000
|
|
-0.00000000 -0.00000000 -0.00000000
|
|
-0.58864089 0.00000000 0.00000000
|
|
-0.00000000 -0.58864089 -0.00000000
|
|
0.00000000 0.00000000 -0.58864089
|
|
|
|
ddb_piezo : WARNING -
|
|
Acoustic sum rule violation met : the eigenvalues of accoustic mode
|
|
are too large at Gamma point
|
|
Increase cutoff energy or k-points sampling.
|
|
The three eigenvalues are: -3.451028E-04 -3.408730E-18 -3.451028E-04
|
|
|
|
Proper piezoelectric constants (relaxed ion) (unit:c/m^2)
|
|
|
|
-0.00000001 -0.00000000 -0.00000000
|
|
-0.00000002 -0.00000001 -0.00000002
|
|
-0.00000000 -0.00000000 -0.00000001
|
|
0.26741085 0.00000001 0.00000000
|
|
-0.00000000 0.26741086 -0.00000000
|
|
0.00000000 0.00000001 0.26741085
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.2
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.148 and wall time 0.208 sec
|
|
|
|
anaddb : the run completed succesfully.
|