mirror of https://github.com/abinit/abinit.git
407 lines
20 KiB
Plaintext
407 lines
20 KiB
Plaintext
******************************************************************************************
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Welcome to MULTIBINIT,
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a software platform designed for the construction and use of second-principles models
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for lattice, spin and electron degrees of freedom.
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.Version 10.1.4.5 of MULTIBINIT
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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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MULTIBINIT 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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MULTIBINIT is a software project of the University of Liege
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(PHYTHEMA & NANOMAT groups), in collaboration with other partners.
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-----------------------------------------------------------------------------------------
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MULTIBINIT - LATTICE MODELS
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Project initiated and coordinated by Philippe GHOSEZ and his group at ULiege
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(Philippe.Ghosez@uliege.be).
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Main contributors: Alexandre MARTIN, Jordan BIEDER, Michael Marcus SCHMITT,
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Louis BASTOGNE, Xu HE, Alireza SASANI, Huazhang ZHANG, Subhadeep BANDYOPADHYAY,
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Philippe GHOSEZ.
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Technical support: Xu HE (X.He@uliege.be)
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*****************************************************************************************
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h02 )
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- The starting date is more than 2 years after the initial release
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- of this version of ABINIT, namely Jul 2022.
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- Note that the use beyond 3 years after the release will not be supported.
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- Action: please, switch to a more recent version of ABINIT.
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- nproc = 1
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================================================================================
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Read the information in the reference structure in
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-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/tutomultibinit/Input/tmulti1_DDB
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to initialize the multibinit input
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================================================================================
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-outvars_multibinit: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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prt_model 1
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strcpli -1
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Miscellaneous information :
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asr 2
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Interatomic Force Constants Inputs :
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dipdip 0
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ifcana 0
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ifcout 2000000
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natifc 20
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atifc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
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16 17 18 19 20
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Description of grid 1 :
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brav 1
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 1
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
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================================================================================
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Read the DDB information of the reference system 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)= 9.9768860 0.0000000 0.0000000 G(1)= 0.1002317 0.0000000 0.0000000
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R(2)= 0.0000000 10.1890339 0.0000000 G(2)= 0.0000000 0.0981447 0.0000000
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R(3)= 0.0000000 0.0000000 14.2034780 G(3)= 0.0000000 0.0000000 0.0704053
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Unit cell volume ucvol= 1.4438521E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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) -0.0102018 0.0466924 0.2500000 Ca
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2) 0.0102018 0.9533076 0.7500000 Ca
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3) 0.5102018 0.5466924 0.2500000 Ca
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4) 0.4897982 0.4533076 0.7500000 Ca
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5) 0.0000000 0.5000000 0.0000000 Ti
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6) 0.0000000 0.5000000 0.5000000 Ti
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7) 0.5000000 -0.0000000 0.0000000 Ti
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8) 0.5000000 -0.0000000 0.5000000 Ti
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9) 0.0815525 0.4788799 0.2500000 O
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10) 0.9184475 0.5211201 0.7500000 O
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11) 0.5815525 0.0211201 0.7500000 O
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12) 0.4184475 0.9788799 0.2500000 O
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13) 0.7072278 0.2919715 0.0429245 O
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14) 0.2927722 0.7080285 0.9570755 O
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15) 0.2927722 0.7080285 0.5429245 O
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16) 0.7072278 0.2919715 0.4570755 O
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17) 0.7927722 0.7919715 0.0429245 O
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18) 0.2072278 0.2080285 0.9570755 O
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19) 0.2072278 0.2080285 0.5429245 O
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20) 0.7927722 0.7919715 0.4570755 O
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DDB file with 10 blocks has been read.
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================================================================================
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Extraction of the energy of the structure (unit: Hartree)
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Energy = -5.785439537588E+02
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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 -2.403821 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 -1.866807 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 -1.422018 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 1.453433E+00 8.057855E-02 -1.665606E-17
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1 2 3.625397E-02 1.481414E+00 -2.775558E-18
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1 3 5.507747E-18 -1.387779E-18 1.570687E+00
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2 1 1.453433E+00 8.057855E-02 -1.665606E-17
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2 2 3.625397E-02 1.481414E+00 -2.775558E-18
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2 3 5.507747E-18 -1.387779E-18 1.570687E+00
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3 1 1.453433E+00 -8.057855E-02 -1.665606E-17
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3 2 -3.625397E-02 1.481414E+00 -2.775558E-18
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3 3 5.507747E-18 -1.387779E-18 1.570687E+00
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4 1 1.453433E+00 -8.057855E-02 -1.665606E-17
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4 2 -3.625397E-02 1.481414E+00 -2.775558E-18
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4 3 5.507747E-18 -1.387779E-18 1.570687E+00
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5 1 7.204839E+00 5.113710E-01 7.438256E-01
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5 2 -6.876662E-01 7.319820E+00 -2.248431E-01
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5 3 -9.178499E-01 -6.062353E-02 7.272712E+00
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6 1 7.204839E+00 5.113710E-01 -7.438256E-01
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6 2 -6.876662E-01 7.319820E+00 2.248431E-01
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6 3 9.178499E-01 6.062353E-02 7.272712E+00
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7 1 7.204839E+00 -5.113710E-01 -7.438256E-01
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7 2 6.876662E-01 7.319820E+00 -2.248431E-01
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7 3 9.178499E-01 -6.062353E-02 7.272712E+00
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8 1 7.204839E+00 -5.113710E-01 7.438256E-01
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8 2 6.876662E-01 7.319820E+00 2.248431E-01
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8 3 -9.178499E-01 6.062353E-02 7.272712E+00
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9 1 -1.939073E+00 -1.649446E-01 -1.665606E-17
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9 2 2.208078E-02 -1.754548E+00 -2.775558E-18
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9 3 5.507747E-18 -1.387779E-18 -5.118020E+00
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10 1 -1.939073E+00 -1.649446E-01 -1.665606E-17
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10 2 2.208078E-02 -1.754548E+00 -2.775558E-18
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10 3 5.507747E-18 -1.387779E-18 -5.118020E+00
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11 1 -1.939073E+00 1.649446E-01 -1.665606E-17
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11 2 -2.208078E-02 -1.754548E+00 -2.775558E-18
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11 3 5.507747E-18 -1.387779E-18 -5.118020E+00
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12 1 -1.939073E+00 1.649446E-01 -1.665606E-17
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12 2 -2.208078E-02 -1.754548E+00 -2.775558E-18
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12 3 5.507747E-18 -1.387779E-18 -5.118020E+00
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13 1 -3.359599E+00 -1.623543E+00 -2.028591E-04
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13 2 -1.574037E+00 -3.523343E+00 -9.997223E-02
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13 3 2.370312E-03 -7.357064E-02 -1.862689E+00
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14 1 -3.359599E+00 -1.623543E+00 -2.028591E-04
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14 2 -1.574037E+00 -3.523343E+00 -9.997223E-02
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14 3 2.370312E-03 -7.357064E-02 -1.862689E+00
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15 1 -3.359599E+00 -1.623543E+00 2.028591E-04
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15 2 -1.574037E+00 -3.523343E+00 9.997223E-02
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15 3 -2.370312E-03 7.357064E-02 -1.862689E+00
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16 1 -3.359599E+00 -1.623543E+00 2.028591E-04
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16 2 -1.574037E+00 -3.523343E+00 9.997223E-02
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16 3 -2.370312E-03 7.357064E-02 -1.862689E+00
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17 1 -3.359599E+00 1.623543E+00 2.028591E-04
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17 2 1.574037E+00 -3.523343E+00 -9.997223E-02
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17 3 -2.370312E-03 -7.357064E-02 -1.862689E+00
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18 1 -3.359599E+00 1.623543E+00 2.028591E-04
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18 2 1.574037E+00 -3.523343E+00 -9.997223E-02
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18 3 -2.370312E-03 -7.357064E-02 -1.862689E+00
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19 1 -3.359599E+00 1.623543E+00 -2.028591E-04
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19 2 1.574037E+00 -3.523343E+00 9.997223E-02
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19 3 2.370312E-03 7.357064E-02 -1.862689E+00
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20 1 -3.359599E+00 1.623543E+00 -2.028591E-04
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20 2 1.574037E+00 -3.523343E+00 9.997223E-02
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20 3 2.370312E-03 7.357064E-02 -1.862689E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr)
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Cartesian components of forces (hartree/bohr)
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1 -0.30800054E-05 -0.10255015E-04 -0.31554436E-29
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2 0.30800054E-05 0.10255015E-04 -0.15777218E-29
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3 0.30800054E-05 -0.10255015E-04 0.00000000E+00
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4 -0.30800054E-05 0.10255015E-04 0.00000000E+00
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5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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7 0.00000000E+00 0.00000000E+00 0.00000000E+00
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8 0.00000000E+00 0.00000000E+00 0.00000000E+00
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9 -0.19666635E-03 -0.33774783E-03 0.00000000E+00
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10 0.19666635E-03 0.33774783E-03 0.00000000E+00
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11 -0.19666635E-03 0.33774783E-03 0.00000000E+00
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12 0.19666635E-03 -0.33774783E-03 0.00000000E+00
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13 0.24085511E-03 -0.36542027E-03 0.13299857E-03
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14 -0.24085511E-03 0.36542027E-03 -0.13299857E-03
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15 -0.24085511E-03 0.36542027E-03 0.13299857E-03
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16 0.24085511E-03 -0.36542027E-03 -0.13299857E-03
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17 -0.24085511E-03 -0.36542027E-03 0.13299857E-03
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18 0.24085511E-03 0.36542027E-03 -0.13299857E-03
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19 0.24085511E-03 0.36542027E-03 0.13299857E-03
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20 -0.24085511E-03 -0.36542027E-03 -0.13299857E-03
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.27676002E-07 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -5.42027786E-09 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -3.33970359E-08 sigma(2 1)= 0.00000000E+00
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================================================================================
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Extraction of the clamped elastic tensor (unit:10^2GPa)
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3.9133823 1.3361329 1.1936863 -0.0000000 -0.0000000 -0.0000000
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1.3361172 3.8023382 1.1335897 -0.0000000 -0.0000000 -0.0000000
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1.1936770 1.1335796 4.0167474 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 0.0000000 1.2884614 -0.0000000 0.0000000
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-0.0000000 0.0000000 -0.0000000 -0.0000000 1.2158450 0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1.4230204
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================================================================================
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Calculation of acoustic sum rule
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================================================================================
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Calculation of the interatomic forces from DDB
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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The interatomic forces have been obtained
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================================================================================
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Calculation of dynamical matrix for each ph1l points
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Phonon at Gamma, with non-analyticity in the
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direction (cartesian coordinates) 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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-2.294305E-06 -1.589880E-06 -1.457514E-06 4.403333E-04 4.476135E-04
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5.009874E-04 5.081990E-04 6.094765E-04 6.228453E-04 6.841952E-04
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7.149261E-04 7.563444E-04 7.823985E-04 8.187584E-04 8.503830E-04
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8.756807E-04 9.115740E-04 9.303034E-04 9.451129E-04 9.477895E-04
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1.008750E-03 1.073909E-03 1.087361E-03 1.094627E-03 1.194544E-03
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1.215171E-03 1.243183E-03 1.299532E-03 1.326571E-03 1.393394E-03
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1.420781E-03 1.496467E-03 1.550377E-03 1.629425E-03 1.632909E-03
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1.672657E-03 1.693239E-03 1.740117E-03 1.970287E-03 1.976703E-03
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2.016032E-03 2.076543E-03 2.094483E-03 2.116629E-03 2.126912E-03
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2.233949E-03 2.246967E-03 2.248255E-03 2.250899E-03 2.332700E-03
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2.346309E-03 2.378494E-03 2.382681E-03 2.422239E-03 2.441826E-03
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2.465514E-03 2.565346E-03 3.445785E-03 3.566167E-03 3.726860E-03
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Phonon frequencies in cm-1 :
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- -5.035417E-01 -3.489383E-01 -3.198875E-01 9.664199E+01 9.823980E+01
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- 1.099540E+02 1.115368E+02 1.337646E+02 1.366987E+02 1.501635E+02
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- 1.569081E+02 1.659984E+02 1.717166E+02 1.796967E+02 1.866375E+02
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- 1.921897E+02 2.000674E+02 2.041780E+02 2.074283E+02 2.080157E+02
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- 2.213950E+02 2.356958E+02 2.386481E+02 2.402428E+02 2.621722E+02
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- 2.666991E+02 2.728472E+02 2.852143E+02 2.911487E+02 3.058145E+02
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- 3.118255E+02 3.284365E+02 3.402684E+02 3.576175E+02 3.583822E+02
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- 3.671058E+02 3.716230E+02 3.819116E+02 4.324281E+02 4.338362E+02
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- 4.424679E+02 4.557485E+02 4.596859E+02 4.645464E+02 4.668033E+02
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- 4.902951E+02 4.931522E+02 4.934350E+02 4.940152E+02 5.119685E+02
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- 5.149552E+02 5.220192E+02 5.229380E+02 5.316199E+02 5.359190E+02
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- 5.411179E+02 5.630283E+02 7.562623E+02 7.826833E+02 8.179513E+02
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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 0.0941002 -0.0408713 -0.0533039 0.0000000 0.0000000 -0.0609607
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1 y -0.0828675 0.1403061 -0.0248158 0.0000000 0.0000000 -0.0169793
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1 z 0.0000000 0.0000000 0.0000000 -0.0368215 -0.0711707 -0.0000000
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2 x -0.0941002 0.0408713 0.0533039 -0.0000000 -0.0000000 0.0609607
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2 y 0.0828675 -0.1403061 0.0248158 -0.0000000 -0.0000000 0.0169793
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2 z 0.0000000 0.0000000 0.0000000 0.0368215 0.0711707 -0.0000000
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3 x -0.0941002 0.0408713 0.0533039 -0.0000000 -0.0000000 -0.0609607
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3 y -0.0828675 0.1403061 -0.0248158 0.0000000 0.0000000 0.0169793
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3 z 0.0000000 0.0000000 0.0000000 -0.0368215 0.0711707 0.0000000
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4 x 0.0941002 -0.0408713 -0.0533039 0.0000000 0.0000000 0.0609607
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4 y 0.0828675 -0.1403061 0.0248158 -0.0000000 -0.0000000 -0.0169793
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4 z 0.0000000 0.0000000 0.0000000 0.0368215 -0.0711707 0.0000000
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5 x -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
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5 y 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
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5 z -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
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6 x -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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6 y 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
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6 z -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
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7 x -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
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7 y 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
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7 z -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
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8 x 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
8 y 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
8 z -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
9 x 0.0165308 -0.0318013 -0.1284522 -0.0000000 -0.0000000 0.0027962
|
|
9 y 0.0090276 -0.0682327 0.0203506 0.0000000 0.0000000 -0.0401272
|
|
9 z -0.0000000 -0.0000000 -0.0000000 0.0337670 -0.0716536 -0.0000000
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|
10 x -0.0165308 0.0318013 0.1284522 0.0000000 0.0000000 -0.0027962
|
|
10 y -0.0090276 0.0682327 -0.0203506 -0.0000000 -0.0000000 0.0401272
|
|
10 z -0.0000000 -0.0000000 -0.0000000 -0.0337670 0.0716536 -0.0000000
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11 x 0.0165308 -0.0318013 -0.1284522 -0.0000000 -0.0000000 -0.0027962
|
|
11 y -0.0090276 0.0682327 -0.0203506 -0.0000000 -0.0000000 -0.0401272
|
|
11 z -0.0000000 -0.0000000 -0.0000000 -0.0337670 -0.0716536 0.0000000
|
|
12 x -0.0165308 0.0318013 0.1284522 0.0000000 0.0000000 0.0027962
|
|
12 y 0.0090276 -0.0682327 0.0203506 0.0000000 0.0000000 0.0401272
|
|
12 z -0.0000000 -0.0000000 -0.0000000 0.0337670 0.0716536 0.0000000
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|
13 x 0.1036986 0.0028863 -0.0013285 -0.0294432 -0.0159880 0.0323406
|
|
13 y 0.0023604 -0.0644718 0.0033325 -0.0085421 -0.0319129 -0.0243703
|
|
13 z -0.0364388 -0.0301746 -0.0242418 0.0104449 0.0047313 -0.0546885
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|
14 x -0.1036986 -0.0028863 0.0013285 0.0294432 0.0159880 -0.0323406
|
|
14 y -0.0023604 0.0644718 -0.0033325 0.0085421 0.0319129 0.0243703
|
|
14 z 0.0364388 0.0301746 0.0242418 -0.0104449 -0.0047313 0.0546885
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|
15 x -0.1036986 -0.0028863 0.0013285 -0.0294432 -0.0159880 -0.0323406
|
|
15 y -0.0023604 0.0644718 -0.0033325 -0.0085421 -0.0319129 0.0243703
|
|
15 z -0.0364388 -0.0301746 -0.0242418 -0.0104449 -0.0047313 -0.0546885
|
|
16 x 0.1036986 0.0028863 -0.0013285 0.0294432 0.0159880 0.0323406
|
|
16 y 0.0023604 -0.0644718 0.0033325 0.0085421 0.0319129 -0.0243703
|
|
16 z 0.0364388 0.0301746 0.0242418 0.0104449 0.0047313 0.0546885
|
|
17 x -0.1036986 -0.0028863 0.0013285 0.0294432 -0.0159880 0.0323406
|
|
17 y 0.0023604 -0.0644718 0.0033325 -0.0085421 0.0319129 0.0243703
|
|
17 z -0.0364388 -0.0301746 -0.0242418 0.0104449 -0.0047313 0.0546885
|
|
18 x 0.1036986 0.0028863 -0.0013285 -0.0294432 0.0159880 -0.0323406
|
|
18 y -0.0023604 0.0644718 -0.0033325 0.0085421 -0.0319129 -0.0243703
|
|
18 z 0.0364388 0.0301746 0.0242418 -0.0104449 0.0047313 -0.0546885
|
|
19 x 0.1036986 0.0028863 -0.0013285 0.0294432 -0.0159880 -0.0323406
|
|
19 y -0.0023604 0.0644718 -0.0033325 -0.0085421 0.0319129 -0.0243703
|
|
19 z -0.0364388 -0.0301746 -0.0242418 -0.0104449 0.0047313 0.0546885
|
|
20 x -0.1036986 -0.0028863 0.0013285 -0.0294432 0.0159880 0.0323406
|
|
20 y 0.0023604 -0.0644718 0.0033325 0.0085421 -0.0319129 0.0243703
|
|
20 z 0.0364388 0.0301746 0.0242418 0.0104449 -0.0047313 -0.0546885
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Bound for ifc SR:
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|
x=[ -1 1], y=[ -1 1] and z=[ -1 1]
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================================================================================
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Impose acoustic sum rule on total ifc
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================================================================================
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================================================================================
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There is no file for the coefficients from polynomial fitting
|
|
|
|
================================================================================
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Generation of the xml file for the model in tmulti1_1_model.xml
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================================================================================
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-
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- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
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================================================================================
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+Total cpu time 0.295 and wall time 0.329 sec
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multibinit : the run completed succesfully.
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