mirror of https://github.com/abinit/abinit.git
170 lines
7.7 KiB
Plaintext
170 lines
7.7 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 19h03 )
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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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================================================================================
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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)= 6.2777276 3.6244477 0.0000000 G(1)= 0.0796467 0.1379521 0.0000000
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R(2)= -6.2777276 3.6244477 0.0000000 G(2)= -0.0796467 0.1379521 0.0000000
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R(3)= 0.0000000 0.0000000 11.8794999 G(3)= 0.0000000 0.0000000 0.0841786
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Unit cell volume ucvol= 5.4059554E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 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) 0.3333333 0.6666667 0.0000000 Al
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2) 0.6666667 0.3333333 0.5000000 Al
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3) 0.3333333 0.6666667 0.3751745 P
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4) 0.6666667 0.3333333 0.8751745 P
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DDB file with 1 blocks has been read.
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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 0.1464077 -0.1464077 0.0000000 0.0000000 -0.1166631 -0.0000000
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1 y -0.0000000 -0.0000000 0.0000000 -0.1166631 0.0000000 -0.1464077
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1 z -0.1048528 -0.1048528 0.2027272 0.0000000 0.0000000 -0.0000000
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2 x -0.1464077 0.1464077 -0.0000000 -0.0000000 -0.1166631 0.0000000
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2 y 0.0000000 0.0000000 0.0000000 -0.1166631 0.0000000 0.1464077
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2 z -0.1048528 -0.1048528 0.2027272 0.0000000 -0.0000000 -0.0000000
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3 x 0.1703091 -0.1703091 -0.0000000 0.0000000 0.1166631 -0.0000000
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3 y -0.0000000 -0.0000000 -0.0000000 0.1166631 -0.0000000 -0.1703092
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3 z 0.1048528 0.1048528 -0.2027272 -0.0000000 -0.0000001 0.0000000
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4 x -0.1703091 0.1703091 0.0000000 -0.0000000 0.1166631 0.0000000
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4 y 0.0000000 0.0000000 0.0000000 0.1166631 -0.0000000 0.1703092
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4 z 0.1048528 0.1048528 -0.2027272 -0.0000000 0.0000001 0.0000000
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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 -0.1799258 0.1799257 0.0000002 -0.0000001 -0.5252033 0.0000009
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1 y -0.0000001 0.0000007 -0.0000005 -0.5252036 0.0000000 0.1799274
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1 z -0.4907524 -0.4907525 0.9488426 0.0000000 0.0000001 -0.0000000
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2 x 0.1799258 -0.1799257 -0.0000002 0.0000001 -0.5252031 -0.0000008
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2 y 0.0000002 -0.0000007 0.0000005 -0.5252033 -0.0000000 -0.1799274
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2 z -0.4907525 -0.4907525 0.9488426 -0.0000000 -0.0000001 -0.0000000
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3 x 1.6884800 -1.6884799 -0.0000002 0.0000001 0.5252033 -0.0000009
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3 y 0.0000001 -0.0000006 0.0000005 0.5252036 0.0000000 -1.6884820
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3 z 0.4907525 0.4907524 -0.9488426 0.0000000 -0.0000009 0.0000000
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4 x -1.6884800 1.6884799 0.0000002 -0.0000001 0.5252031 0.0000009
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4 y -0.0000001 0.0000006 -0.0000005 0.5252033 -0.0000000 1.6884820
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4 z 0.4907524 0.4907525 -0.9488426 -0.0000000 0.0000009 -0.0000000
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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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2.2949823 0.5797842 0.3486590 -0.0000000 -0.0000000 0.0000001
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0.5797842 2.2949822 0.3486590 -0.0000000 0.0000000 0.0000001
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0.3486589 0.3486589 2.4696020 -0.0000000 0.0000000 0.0000001
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0.0000000 0.0000000 0.0000000 0.5821756 0.0000000 0.0000000
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-0.0000000 0.0000000 0.0000000 0.0000000 0.5821756 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8575990
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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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1.8986339 0.7520966 0.5652395 0.0000000 0.0000000 0.0000001
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0.7520966 1.8986339 0.5652395 -0.0000000 0.0000000 0.0000001
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0.5652395 0.5652395 2.0508555 -0.0000000 -0.0000000 0.0000001
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0.0000000 -0.0000000 0.0000000 0.4487909 0.0000000 -0.0000000
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0.0000000 -0.0000000 -0.0000000 0.0000000 0.4487909 0.0000000
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0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.5732685
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Compliance Tensor (clamped ion) (unit: 10^-2GP^-1):
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0.4716061 -0.1114169 -0.0508516 -0.0000000 0.0000000 -0.0000000
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-0.1114169 0.4716061 -0.0508516 0.0000000 -0.0000000 -0.0000000
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-0.0508516 -0.0508516 0.4192820 0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 1.7176947 -0.0000000 -0.0000000
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0.0000000 -0.0000000 -0.0000000 -0.0000000 1.7176947 -0.0000000
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-0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 1.1660461
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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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0.6498479 -0.2223435 -0.1178252 -0.0000000 -0.0000000 -0.0000001
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-0.2223435 0.6498479 -0.1178252 0.0000000 0.0000000 -0.0000000
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-0.1178251 -0.1178251 0.5525493 -0.0000000 0.0000000 -0.0000001
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-0.0000000 0.0000000 -0.0000000 2.2282094 -0.0000000 0.0000000
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-0.0000000 0.0000000 0.0000000 -0.0000000 2.2282090 -0.0000000
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-0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 1.7443834
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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 0.36031593
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0.00000000 0.00000000 0.36031593
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-0.00000000 0.00000000 -0.69614902
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0.00000000 0.40162256 0.00000000
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0.40162251 0.00000000 0.00000000
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0.00000000 0.00000000 -0.00000001
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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: -1.016025E-04 7.788713E-05 -2.054240E-05
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Proper piezoelectric constants (relaxed ion) (unit:c/m^2)
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0.00000001 0.00000001 -0.12745532
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-0.00000000 -0.00000001 -0.12745533
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-0.00000000 0.00000000 0.24692958
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-0.00000000 -0.15011586 -0.00000000
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-0.15011567 -0.00000000 0.00000000
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0.00000001 -0.00000000 -0.00000003
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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 0.028 and wall time 0.028 sec
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anaddb : the run completed succesfully.
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