mirror of https://github.com/abinit/abinit.git
128 lines
5.7 KiB
Plaintext
128 lines
5.7 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 19h10 )
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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 5
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instrflag 1
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Miscellaneous information :
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asr 1
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chneut 0
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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)= 0.2552686 5.1011170 5.1075000 G(1)= -0.1031811 0.1031811 0.0978953
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R(2)= 5.1011170 0.2552686 5.1075000 G(2)= 0.1031811 -0.1031811 0.0978953
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R(3)= 5.0863376 5.0863376 0.0000000 G(3)= 0.0983026 0.0983026 -0.1030928
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Unit cell volume ucvol= 2.5177545E+02 bohr^3
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Angles (23,13,12)= 5.83745143E+01 5.83745143E+01 5.66387016E+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) 0.0032588 0.0032588 0.0002803 Si
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2) 0.2467412 0.2467412 0.2497197 Si
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DDB file with 3 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 -0.0269361 -0.0030570 -0.0156363 0.2282618 -0.0284905 -0.0109707
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1 y -0.0030570 -0.0269361 -0.0156363 -0.0284905 0.2282618 -0.0109707
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1 z -0.0161261 -0.0161261 -0.0445683 -0.0234247 -0.0234247 0.2209638
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2 x 0.0269361 0.0030570 0.0156363 -0.2282618 0.0284905 0.0109707
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2 y 0.0030570 0.0269361 0.0156363 0.0284905 -0.2282618 0.0109707
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2 z 0.0161261 0.0161261 0.0445683 0.0234247 0.0234247 -0.2209638
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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 -0.0886242 -0.0125124 -0.0539932 0.7400221 -0.0783447 -0.0263620
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1 y -0.0125124 -0.0886242 -0.0539932 -0.0783447 0.7400221 -0.0263620
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1 z -0.0528632 -0.0528632 -0.1437425 -0.0656745 -0.0656745 0.7045718
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2 x 0.0886242 0.0125124 0.0539932 -0.7400221 0.0783447 0.0263620
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2 y 0.0125124 0.0886242 0.0539932 0.0783447 -0.7400221 0.0263620
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2 z 0.0528632 0.0528632 0.1437425 0.0656745 0.0656745 -0.7045718
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================================================================================
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Calculation of the elastic and compliances tensor (Voigt notation)
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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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1.9432698 0.8738860 0.7778011 0.0275893 -0.0011642 -0.0118224
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0.8738860 1.9432698 0.7778011 -0.0011642 0.0275893 -0.0118224
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0.7778011 0.7778011 2.1233360 -0.0158555 -0.0158555 0.0527766
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0.0275893 -0.0011643 -0.0158555 0.8476145 0.0372312 0.0217147
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-0.0011643 0.0275893 -0.0158555 0.0372312 0.8476145 0.0217147
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-0.0118224 -0.0118224 0.0527766 0.0217147 0.0217147 0.8893923
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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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0.6908853 -0.2451257 -0.1638368 -0.0265933 0.0066177 0.0161351
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-0.2451257 0.6908853 -0.1638368 0.0066177 -0.0265933 0.0161351
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-0.1638368 -0.1638368 0.5922355 0.0164941 0.0164941 -0.0403043
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-0.0265933 0.0066177 0.0164941 1.1839546 -0.0512079 -0.0289006
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0.0066177 -0.0265933 0.0164941 -0.0512079 1.1839546 -0.0289006
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0.0161351 0.0161351 -0.0403044 -0.0289006 -0.0289006 1.1285950
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Elastic Tensor (relaxed ion with stress corrected) (unit:10^2GP)
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(at fixed electric field boundary condition)
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1.9789624 0.9095786 0.7824888 0.0065631 -0.0221904 -0.0518064
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0.9095786 1.9789624 0.7824888 -0.0221904 0.0065631 -0.0518064
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0.8134937 0.8134937 2.1280237 -0.0368817 -0.0368817 0.0127926
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0.0275893 -0.0011643 -0.0158555 0.8476145 0.0372312 0.0217147
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-0.0011643 0.0275893 -0.0158555 0.0372312 0.8476145 0.0217147
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-0.0118224 -0.0118224 0.0527766 0.0217147 0.0217147 0.8893923
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Compliance Tensor (relaxed ion with stress correction) (unit: 10^-2(GP)^-1):
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(at fixed electric field boundary condition)
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0.6867696 -0.2492413 -0.1616292 -0.0201656 0.0130454 0.0279843
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-0.2492413 0.6867696 -0.1616292 0.0130454 -0.0201656 0.0279843
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-0.1676990 -0.1676990 0.5943072 0.0225261 0.0225261 -0.0291848
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-0.0265425 0.0066685 0.0164669 1.1838752 -0.0512873 -0.0290469
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0.0066685 -0.0265425 0.0164669 -0.0512873 1.1838752 -0.0290469
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0.0162524 0.0162524 -0.0403673 -0.0290838 -0.0290838 1.1282574
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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 0.026 and wall time 0.026 sec
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anaddb : the run completed succesfully.
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