mirror of https://github.com/abinit/abinit.git
253 lines
15 KiB
Plaintext
253 lines
15 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 19h04 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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flexoflag 1
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Miscellaneous information :
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asr 1
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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 5.0510000 5.0510000 G(1)= -0.0989903 0.0989903 0.0989903
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R(2)= 5.0510000 0.0000000 5.0510000 G(2)= 0.0989903 -0.0989903 0.0989903
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R(3)= 5.0510000 5.0510000 0.0000000 G(3)= 0.0989903 0.0989903 -0.0989903
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Unit cell volume ucvol= 2.5772830E+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 Si
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2) 0.2500000 0.2500000 0.2500000 Si
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DDB file with 4 blocks has been read.
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================================================================================
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Dynamical Quadrupoles Tensor (units: e Bohr)
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atom dir Qxx Qyy Qzz Qyz Qxz Qxy
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1 x 0.000001 0.000000 -0.000000 13.473554 0.000000 0.000000
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1 y -0.000000 0.000002 0.000000 0.000001 13.473554 0.000001
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1 z 0.000000 0.000000 0.000001 0.000001 0.000001 13.473554
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2 x -0.000001 0.000000 0.000000 -13.473554 0.000001 0.000001
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2 y 0.000000 0.000002 -0.000000 0.000001 -13.473554 -0.000000
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2 z -0.000000 -0.000000 0.000001 0.000000 -0.000001 -13.473554
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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 -0.077121 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 -0.077121 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 -0.077121 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 0.000000E+00 0.000000E+00 0.000000E+00
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1 2 0.000000E+00 0.000000E+00 0.000000E+00
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1 3 0.000000E+00 0.000000E+00 0.000000E+00
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2 1 0.000000E+00 0.000000E+00 0.000000E+00
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2 2 0.000000E+00 0.000000E+00 0.000000E+00
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2 3 0.000000E+00 0.000000E+00 0.000000E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Calculation of the tensors related to flexoelectric effect
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Type-II electronic (clamped ion) flexoelectric tensor (units= nC/m)
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xx yy zz yz xz xy
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xx -1.437438 -1.010971 -1.010971 0.000000 -0.000000 -0.000000
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yy -1.010971 -1.437438 -1.010971 0.000000 0.000000 -0.000000
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zz -1.010971 -1.010971 -1.437438 0.000000 -0.000000 0.000000
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yz 0.000000 0.000000 0.000000 -0.229349 0.000000 0.000000
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xz 0.000000 0.000000 0.000000 0.000000 -0.229349 0.000000
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xy -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.229349
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zy 0.000000 0.000000 0.000000 -0.229349 0.000000 0.000000
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zx 0.000000 0.000000 0.000000 0.000000 -0.229349 0.000000
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yx -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.229349
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First moment of Polarization induced by atomic displacement (1/ucvol factor not included) (units: e Bohr)
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atom dir Pxx Pyy Pzz Pyz Pxz Pxy Pzy Pzx Pyx
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1 x 0.000001 0.000000 -0.000000 6.736777 -0.000000 -0.000000 6.736777 0.000001 0.000000
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1 y -0.000000 0.000001 0.000000 -0.000000 6.736777 0.000001 0.000001 6.736777 -0.000000
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1 z 0.000000 0.000000 0.000001 0.000001 0.000001 6.736777 -0.000000 0.000000 6.736777
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2 x -0.000001 0.000000 0.000000 -6.736777 0.000000 0.000000 -6.736777 0.000001 0.000001
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2 y 0.000000 0.000001 -0.000000 0.000000 -6.736777 -0.000001 0.000001 -6.736777 0.000000
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2 z -0.000000 -0.000000 0.000001 0.000000 -0.000001 -6.736777 0.000000 -0.000000 -6.736777
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Force-response internal strain tensor from long-wave magnitudes (units: Hartree/Bohr)
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atom dir xx yy zz yz xz xy
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1 x 0.000000 0.000000 -0.000000 0.193535 0.000000 0.000000
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1 y -0.000000 -0.000000 -0.000000 0.000000 0.193535 -0.000000
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1 z 0.000000 0.000000 0.000000 0.000000 -0.000000 0.193535
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2 x -0.000000 -0.000000 -0.000000 -0.193535 0.000000 0.000000
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2 y -0.000000 -0.000000 -0.000000 -0.000000 -0.193535 0.000000
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2 z -0.000000 0.000000 0.000000 0.000000 0.000000 -0.193535
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Displacement-response internal strain tensor from long-wave magnitudes (units: Bohr)
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atom dir xx yy zz yz xz xy
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1 x 0.000000 0.000000 0.000000 0.703250 -0.000000 -0.000000
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1 y 0.000000 -0.000000 -0.000000 -0.000000 0.703250 -0.000000
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1 z 0.000000 0.000000 -0.000000 0.000000 0.000000 0.703250
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2 x -0.000000 -0.000000 -0.000000 -0.703250 0.000000 0.000000
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2 y -0.000000 0.000000 0.000000 0.000000 -0.703250 0.000000
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2 z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.703250
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Type-II mixed contribution to flexoelectric tensor (units: nC/m)
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xx yy zz yz xz xy
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xx -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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yy 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
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zz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
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yz -0.000000 -0.000000 -0.000000 -0.111311 -0.000000 -0.000000
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xz -0.000000 0.000000 0.000000 0.000000 -0.111311 -0.000000
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xy -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.111311
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zy -0.000000 -0.000000 -0.000000 -0.111311 -0.000000 0.000000
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zx -0.000000 0.000000 0.000000 -0.000000 -0.111311 0.000000
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yx -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.111311
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Lagrange elastic tensor from long wave magnitudes (clamped ion) (units= 10^2 GPa)
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xx yy zz yz xz xy
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1.948017 0.731743 0.731743 0.000000 -0.000000 0.000000
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0.731743 1.948017 0.731743 0.000000 -0.000000 -0.000000
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0.731743 0.731743 1.948017 -0.000000 -0.000000 0.000000
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0.000000 0.000000 0.000000 1.224052 0.000000 -0.000000
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-0.000000 -0.000000 -0.000000 0.000000 1.224052 -0.000000
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-0.000000 -0.000000 0.000000 -0.000000 0.000000 1.224052
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Lagrange elastic tensor from long wave magnitudes (relaxed ion) (units= 10^2 GPa)
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xx yy zz yz xz xy
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1.948017 0.731743 0.731743 -0.000000 -0.000000 -0.000000
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0.731743 1.948017 0.731743 -0.000000 0.000000 -0.000000
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0.731743 0.731743 1.948017 -0.000000 0.000000 0.000000
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0.000000 -0.000000 0.000000 0.913315 0.000000 0.000000
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-0.000000 -0.000000 -0.000000 0.000000 0.913315 -0.000000
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-0.000000 -0.000000 0.000000 -0.000000 0.000000 0.913315
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Flexoelectric force-response tensor (units: eV)
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atom dir xx yy zz yz xz xy
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1 xx 23.696870 8.242199 8.242198 -0.000000 -0.000000 0.000001
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1 yy 8.242198 23.696870 8.242198 0.000001 0.000000 0.000001
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1 zz 8.242197 8.242198 23.696868 0.000000 -0.000000 0.000001
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1 yz 0.000000 -0.000000 0.000001 11.364638 -0.000000 -0.000000
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1 xz -0.000000 0.000000 -0.000000 -0.000000 11.364638 0.000000
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1 xy 0.000001 0.000002 0.000000 -0.000000 -0.000000 11.364640
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1 zy -0.000000 0.000000 -0.000000 11.364638 0.000000 -0.000000
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1 zx 0.000000 0.000000 0.000000 -0.000000 11.364638 0.000000
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1 yx 0.000002 0.000001 0.000000 0.000000 0.000001 11.364639
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2 xx 23.696770 8.242106 8.242106 0.000000 -0.000000 -0.000001
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2 yy 8.242105 23.696770 8.242106 -0.000000 -0.000000 -0.000001
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2 zz 8.242106 8.242106 23.696769 0.000000 0.000000 -0.000000
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2 yz -0.000000 -0.000000 0.000000 11.364609 -0.000000 -0.000000
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2 xz -0.000000 -0.000000 -0.000001 -0.000000 11.364609 -0.000000
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2 xy -0.000001 -0.000002 -0.000000 0.000000 0.000000 11.364610
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2 zy -0.000000 -0.000000 -0.000000 11.364610 0.000000 0.000000
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2 zx -0.000000 0.000000 -0.000000 -0.000000 11.364609 -0.000000
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2 yx -0.000002 -0.000001 -0.000000 0.000000 0.000000 11.364611
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Displacement-response flexoelectric internal strain tensor (units: Bohr^2)
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atom dir xx yy zz yz xz xy
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1 xx 0.000007 0.000006 0.000006 -0.000000 -0.000000 0.000000
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1 yy 0.000006 0.000007 0.000006 0.000000 0.000000 0.000000
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1 zz 0.000006 0.000006 0.000007 -0.000000 -0.000000 0.000000
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1 yz 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000
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1 xz 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000
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1 xy 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002
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1 zy 0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000000
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1 zx 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000
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1 yx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002
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2 xx -0.000007 -0.000006 -0.000006 0.000000 0.000000 -0.000000
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2 yy -0.000006 -0.000007 -0.000006 -0.000000 -0.000000 -0.000000
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2 zz -0.000006 -0.000006 -0.000007 0.000000 0.000000 -0.000000
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2 yz -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 -0.000000
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2 xz -0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000
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2 xy -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002
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2 zy -0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000000
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2 zx -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.000000
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2 yx -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002
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Type-II lattice contribution to flexoelectric tensor (units= nC/m)
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xx yy zz yz xz xy
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xx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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yy 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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zz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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yz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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xz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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xy 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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zy 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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zx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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yx 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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TOTAL flexoelectric tensor (units= nC/m)
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xx yy zz yz xz xy
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xx -1.437438 -1.010971 -1.010971 -0.000000 0.000000 -0.000000
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yy -1.010971 -1.437438 -1.010971 0.000000 0.000000 -0.000000
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zz -1.010971 -1.010971 -1.437438 0.000000 -0.000000 0.000000
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yz -0.000000 -0.000000 -0.000000 -0.340660 -0.000000 0.000000
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xz -0.000000 0.000000 0.000000 0.000000 -0.340660 0.000000
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xy -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.340660
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zy -0.000000 -0.000000 -0.000000 -0.340660 0.000000 0.000000
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zx -0.000000 0.000000 0.000000 0.000000 -0.340660 0.000000
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yx -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.340660
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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 0.030 and wall time 0.030 sec
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anaddb : the run completed succesfully.
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