mirror of https://github.com/abinit/abinit.git
143 lines
6.2 KiB
Plaintext
143 lines
6.2 KiB
Plaintext
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Version 4.4.4 of ANADDB
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(sequential version, prepared for a MacOSX computer)
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Copyright (C) 1998-2004 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.
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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 : Tue 3 May 2005.
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================================================================================
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-outvars9: 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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-begin at tcpu 0.020 and twall 0.020 sec
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
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R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
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R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
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Unit cell volume ucvol= 3.0109659E+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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Now the whole DDB is in central memory
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================================================================================
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Calculation of the internal-strain tensor
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-begin at tcpu 0.020 and twall 0.028sec
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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 0.1586801 0.0000000 0.0000000
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1 y 0.0000000 0.0000000 0.0000000 0.0000000 0.1586801 0.0000000
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1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1586801
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2 x 0.0000000 0.0000000 0.0000000 -0.1586801 0.0000000 0.0000000
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2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.1586801 0.0000000
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2 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1586801
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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 0.8142816 0.0000000 0.0000000
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1 y 0.0000000 0.0000000 0.0000000 0.0000000 0.8142816 0.0000000
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1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8142814
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2 x 0.0000000 0.0000000 0.0000000 -0.8142816 0.0000000 0.0000000
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2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.8142816 0.0000000
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2 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.8142814
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================================================================================
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Calculation of the elastic and compliances tensor
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-begin at tcpu 0.020 and twall 0.029sec
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Elastic Tensor(clamped ion)(Unit:10^2GP,VOIGT notation):
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1.1376259 0.5724193 0.5724193 0.0000000 0.0000000 0.0000000
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0.5724193 1.1376258 0.5724193 0.0000000 0.0000000 0.0000000
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0.5724193 0.5724193 1.1376259 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.7849251 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.7849251 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7849252
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Elastic Tensor(relaxed ion)(Unit:10^2GP,VOIGT notation):
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1.1376259 0.5724193 0.5724193 0.0000000 0.0000000 0.0000000
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0.5724193 1.1376258 0.5724193 0.0000000 0.0000000 0.0000000
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0.5724193 0.5724193 1.1376259 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5324149 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5324149 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5324151
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Compliance Tensor(clamped on) (Unit: 10^-2GP^-1):
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1.3255508 -0.4437139 -0.4437140 0.0000000 0.0000000 0.0000000
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-0.4437140 1.3255509 -0.4437140 0.0000000 0.0000000 0.0000000
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-0.4437140 -0.4437139 1.3255508 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 1.2740069 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 1.2740069 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2740068
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Compliance Tensor(relaxeded ion)(Unit: 10^-2GP^-1):
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1.3255508 -0.4437139 -0.4437140 0.0000000 0.0000000 0.0000000
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-0.4437140 1.3255509 -0.4437140 0.0000000 0.0000000 0.0000000
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-0.4437140 -0.4437139 1.3255508 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 1.8782344 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 1.8782344 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8782338
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================================================================================
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Calculation of the piezoelectric tensor
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-begin at tcpu 0.030 and twall 0.031sec
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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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-0.69084784 0.00000000 0.00000000
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0.00000000 -0.69084784 0.00000000
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0.00000000 0.00000000 -0.69084791
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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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-0.03251216 0.00000000 0.00000000
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0.00000000 -0.03251218 0.00000000
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0.00000000 0.00000000 -0.03251235
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================================================================================
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+Total cpu time 0.030 and wall time 0.031 sec
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anaddb : the run completed succesfully.
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