mirror of https://github.com/abinit/abinit.git
191 lines
8.2 KiB
Plaintext
191 lines
8.2 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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elaflag 3
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instrflag 1
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piezoflag 3
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Miscellaneous information :
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asr 1
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chneut 2
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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 5.1426862 5.1426862 G(1)= -0.0972255 0.0972255 0.0972255
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R(2)= 5.1426862 0.0000000 5.1426862 G(2)= 0.0972255 -0.0972255 0.0972255
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R(3)= 5.1426862 5.1426862 0.0000000 G(3)= 0.0972255 0.0972255 -0.0972255
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Unit cell volume ucvol= 2.7201952E+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 1 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 0.000065 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 0.000065 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 0.000065 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 -2.254053E+00 -1.125772E-17 -1.123241E-17
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1 2 -1.125772E-17 -2.254053E+00 1.128303E-17
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1 3 1.125772E-17 1.125772E-17 -2.254053E+00
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2 1 2.254053E+00 1.125772E-17 1.123241E-17
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2 2 1.125772E-17 2.254053E+00 -1.128303E-17
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2 3 -1.125772E-17 -1.125772E-17 2.254053E+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 internal-strain tensor
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Force-response internal strain tensor(Unit:Hartree/bohr)
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Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
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1 x -0.0000000 -0.0000000 -0.0000000 -0.1729192 -0.0000000 0.0000000
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1 y -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1729192 0.0000000
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1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1729192
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2 x 0.0000000 0.0000000 0.0000000 0.1729192 0.0000000 -0.0000000
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2 y 0.0000000 -0.0000000 -0.0000000 0.0000000 0.1729192 -0.0000000
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2 z -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.1729192
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Displacement-response internal strain tensor (Unit:Bohr)
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Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
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1 x -0.0000000 -0.0000000 -0.0000000 -0.8160179 -0.0000000 0.0000000
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1 y -0.0000000 0.0000000 0.0000000 -0.0000000 -0.8160179 0.0000000
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1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.8160179
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2 x 0.0000000 0.0000000 0.0000000 0.8160179 0.0000000 -0.0000000
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2 y 0.0000000 -0.0000000 -0.0000000 0.0000000 0.8160179 -0.0000000
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2 z -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.8160179
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================================================================================
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Calculation of the elastic and compliances tensor (Voigt notation)
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Elastic Tensor (clamped ion) (unit:10^2GP):
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1.4315871 0.7331579 0.7331579 0.0000000 0.0000000 -0.0000000
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0.7331579 1.4315872 0.7331579 0.0000000 0.0000000 -0.0000000
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0.7331579 0.7331579 1.4315872 0.0000000 0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.9802773 0.0000000 -0.0000000
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0.0000000 -0.0000000 0.0000000 0.0000000 0.9802773 -0.0000000
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.9802773
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Elastic Tensor (relaxed ion) (unit:10^2GP):
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(at fixed electric field boundary condition)
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1.4315871 0.7331579 0.7331579 0.0000000 0.0000000 -0.0000000
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0.7331579 1.4315872 0.7331579 0.0000000 0.0000000 -0.0000000
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0.7331579 0.7331579 1.4315872 0.0000000 0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.6750451 0.0000000 -0.0000000
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0.0000000 -0.0000000 0.0000000 0.0000000 0.6750451 -0.0000000
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.6750451
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Compliance Tensor (clamped ion) (unit: 10^-2GP^-1):
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1.0695486 -0.3622357 -0.3622357 -0.0000000 -0.0000000 0.0000000
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-0.3622357 1.0695485 -0.3622357 -0.0000000 -0.0000000 0.0000000
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-0.3622357 -0.3622357 1.0695485 -0.0000000 -0.0000000 0.0000000
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-0.0000000 0.0000000 0.0000000 1.0201195 -0.0000000 0.0000000
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-0.0000000 0.0000000 -0.0000000 -0.0000000 1.0201195 0.0000000
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-0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1.0201195
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Compliance Tensor (relaxed ion) (unit: 10^-2GP^-1):
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(at fixed electric field boundary condition)
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1.0695486 -0.3622357 -0.3622357 -0.0000000 -0.0000000 0.0000000
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-0.3622357 1.0695485 -0.3622357 -0.0000000 -0.0000000 0.0000000
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-0.3622357 -0.3622357 1.0695485 -0.0000000 -0.0000000 0.0000000
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-0.0000000 0.0000000 0.0000000 1.4813824 -0.0000000 0.0000000
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-0.0000000 0.0000000 -0.0000000 -0.0000000 1.4813824 0.0000000
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-0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1.4813824
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================================================================================
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Calculation of the tensor related to piezoelectric effetc
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(Elastic indices in Voigt notation)
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Proper piezoelectric constants (clamped ion) (unit:c/m^2)
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-0.00000000 0.00000000 -0.00000000
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0.00000000 0.00000000 0.00000000
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0.00000000 0.00000000 0.00000000
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-0.64263948 0.00000000 0.00000000
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0.00000000 -0.64263948 0.00000000
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0.00000000 0.00000000 -0.64263948
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ddb_piezo : WARNING -
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Acoustic sum rule violation met : the eigenvalues of accoustic mode
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are too large at Gamma point
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Increase cutoff energy or k-points sampling.
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The three eigenvalues are: -8.726467E-06 1.495740E-17 -8.726467E-06
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Proper piezoelectric constants (relaxed ion) (unit:c/m^2)
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0.00000000 0.00000000 -0.00000000
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0.00000000 -0.00000000 -0.00000000
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0.00000000 -0.00000000 -0.00000000
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0.13114427 0.00000000 -0.00000000
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0.00000000 0.13114427 -0.00000000
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-0.00000000 -0.00000000 0.13114427
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1
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================================================================================
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+Total cpu time 0.030 and wall time 0.052 sec
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anaddb : the run completed succesfully.
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