mirror of https://github.com/abinit/abinit.git
233 lines
13 KiB
Plaintext
233 lines
13 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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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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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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.Starting date : Fri 13 Sep 2024.
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- ( at 19h16 )
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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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================================================================================
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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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strcpli -1
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Molecular Dynamics :
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dynamics 101
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dyn_chks 0
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temp 50.0
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ntime 1000
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nctime 10
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ncell 6 6 6
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dtion 10
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Spin Dynamics :
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spin_calc_thermo_obs 1
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spin_dynamics 2
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spin_temperature 50.00000
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spin_damping 0.00000
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spin_ntime_pre 0
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spin_ntime 1000
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ncell 6 6 6
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spin_dt 2.41888E-16 second
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spin_mag_field 0.00000E+00 0.00000E+00 0.00000E+00 Tesla
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spin_sia_add 0
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spin_sia_k1amp 0.00000E+00
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spin_sia_k1dir 0.00000E+00 0.00000E+00 1.00000E+00
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spin_projection_qpoint 5.00000E-01 5.00000E-01 5.00000E-01
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spin_init_state 1
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spin_var_temperature 0
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spin_temperature_start 0.00000
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spin_temperature_end 0.00000
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spin_temperature_nstep 1
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spin_write_traj 1
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spin-lattice coupling 0010
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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 1
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dipdip_range 6 6 6
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ifcana 0
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ifcout 2000000
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Description of grid 1 :
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brav 1
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ngqpt 1 1 1
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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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================================================================================
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reading spin terms.
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================================================================================
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- Reading spin-lattice coupling terms from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/v9/Input/t83.nc
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Initial spins set to random values.
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================================================================================
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Coupled spin-lattice
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================================================================================
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Iteration E_spin(Ha) E_latt(Ha) E_slc(Ha) E_tot(Ha)
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--------------------------------------------------------------------------------
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Measurement run:
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- 10 2.78652E-01 2.64542E-01 -2.80016E-05 5.43166E-01
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- 20 2.78679E-01 2.64704E-01 -2.14496E-04 5.43168E-01
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- 30 2.78719E-01 2.64992E-01 -5.39247E-04 5.43171E-01
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- 40 2.78765E-01 2.65384E-01 -9.74563E-04 5.43174E-01
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- 50 2.78807E-01 2.65859E-01 -1.48950E-03 5.43177E-01
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- 60 2.78837E-01 2.66395E-01 -2.05427E-03 5.43178E-01
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- 70 2.78849E-01 2.66973E-01 -2.64406E-03 5.43178E-01
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- 80 2.78837E-01 2.67581E-01 -3.24129E-03 5.43177E-01
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- 90 2.78800E-01 2.68211E-01 -3.83624E-03 5.43175E-01
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- 100 2.78740E-01 2.68860E-01 -4.42576E-03 5.43173E-01
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- 110 2.78658E-01 2.69524E-01 -5.01076E-03 5.43172E-01
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- 120 2.78559E-01 2.70206E-01 -5.59319E-03 5.43172E-01
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- 130 2.78445E-01 2.70901E-01 -6.17329E-03 5.43172E-01
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- 140 2.78314E-01 2.71607E-01 -6.74778E-03 5.43173E-01
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- 150 2.78167E-01 2.72317E-01 -7.30952E-03 5.43174E-01
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- 160 2.78000E-01 2.73023E-01 -7.84846E-03 5.43175E-01
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- 170 2.77812E-01 2.73717E-01 -8.35360E-03 5.43175E-01
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- 180 2.77599E-01 2.74391E-01 -8.81548E-03 5.43175E-01
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- 190 2.77363E-01 2.75040E-01 -9.22838E-03 5.43174E-01
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- 200 2.77103E-01 2.75662E-01 -9.59179E-03 5.43173E-01
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- 210 2.76825E-01 2.76258E-01 -9.91071E-03 5.43173E-01
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- 220 2.76534E-01 2.76833E-01 -1.01947E-02 5.43172E-01
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- 230 2.76235E-01 2.77393E-01 -1.04560E-02 5.43172E-01
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- 240 2.75936E-01 2.77942E-01 -1.07068E-02 5.43172E-01
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- 250 2.75642E-01 2.78487E-01 -1.09565E-02 5.43172E-01
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- 260 2.75354E-01 2.79028E-01 -1.12100E-02 5.43173E-01
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- 270 2.75074E-01 2.79564E-01 -1.14660E-02 5.43173E-01
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- 280 2.74800E-01 2.80091E-01 -1.17177E-02 5.43173E-01
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- 290 2.74526E-01 2.80602E-01 -1.19543E-02 5.43173E-01
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- 300 2.74249E-01 2.81088E-01 -1.21630E-02 5.43174E-01
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- 310 2.73964E-01 2.81542E-01 -1.23321E-02 5.43174E-01
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- 320 2.73669E-01 2.81960E-01 -1.24537E-02 5.43175E-01
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- 330 2.73361E-01 2.82338E-01 -1.25251E-02 5.43175E-01
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- 340 2.73044E-01 2.82680E-01 -1.25499E-02 5.43175E-01
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- 350 2.72721E-01 2.82990E-01 -1.25369E-02 5.43174E-01
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- 360 2.72396E-01 2.83276E-01 -1.24990E-02 5.43173E-01
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- 370 2.72075E-01 2.83548E-01 -1.24501E-02 5.43172E-01
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- 380 2.71763E-01 2.83813E-01 -1.24037E-02 5.43172E-01
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- 390 2.71463E-01 2.84079E-01 -1.23698E-02 5.43171E-01
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- 400 2.71176E-01 2.84350E-01 -1.23543E-02 5.43171E-01
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- 410 2.70903E-01 2.84628E-01 -1.23584E-02 5.43172E-01
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- 420 2.70641E-01 2.84911E-01 -1.23788E-02 5.43173E-01
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- 430 2.70387E-01 2.85196E-01 -1.24092E-02 5.43174E-01
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- 440 2.70139E-01 2.85479E-01 -1.24417E-02 5.43175E-01
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- 450 2.69892E-01 2.85753E-01 -1.24682E-02 5.43176E-01
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- 460 2.69644E-01 2.86015E-01 -1.24822E-02 5.43176E-01
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- 470 2.69393E-01 2.86262E-01 -1.24797E-02 5.43176E-01
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- 480 2.69139E-01 2.86496E-01 -1.24594E-02 5.43175E-01
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- 490 2.68881E-01 2.86716E-01 -1.24231E-02 5.43174E-01
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- 500 2.68621E-01 2.86927E-01 -1.23744E-02 5.43173E-01
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- 510 2.68358E-01 2.87133E-01 -1.23186E-02 5.43172E-01
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- 520 2.68095E-01 2.87339E-01 -1.22614E-02 5.43172E-01
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- 530 2.67831E-01 2.87550E-01 -1.22083E-02 5.43172E-01
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- 540 2.67567E-01 2.87769E-01 -1.21640E-02 5.43172E-01
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- 550 2.67304E-01 2.88000E-01 -1.21316E-02 5.43173E-01
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- 560 2.67043E-01 2.88244E-01 -1.21129E-02 5.43173E-01
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- 570 2.66782E-01 2.88500E-01 -1.21080E-02 5.43174E-01
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- 580 2.66521E-01 2.88769E-01 -1.21158E-02 5.43174E-01
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- 590 2.66261E-01 2.89047E-01 -1.21338E-02 5.43174E-01
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- 600 2.66000E-01 2.89334E-01 -1.21591E-02 5.43174E-01
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- 610 2.65736E-01 2.89627E-01 -1.21890E-02 5.43174E-01
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- 620 2.65470E-01 2.89926E-01 -1.22217E-02 5.43174E-01
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- 630 2.65200E-01 2.90231E-01 -1.22573E-02 5.43174E-01
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- 640 2.64927E-01 2.90545E-01 -1.22978E-02 5.43174E-01
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- 650 2.64652E-01 2.90869E-01 -1.23473E-02 5.43174E-01
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- 660 2.64376E-01 2.91209E-01 -1.24117E-02 5.43174E-01
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- 670 2.64102E-01 2.91569E-01 -1.24975E-02 5.43174E-01
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- 680 2.63832E-01 2.91952E-01 -1.26109E-02 5.43174E-01
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- 690 2.63568E-01 2.92361E-01 -1.27555E-02 5.43174E-01
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- 700 2.63312E-01 2.92794E-01 -1.29317E-02 5.43174E-01
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- 710 2.63062E-01 2.93248E-01 -1.31355E-02 5.43174E-01
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- 720 2.62817E-01 2.93715E-01 -1.33580E-02 5.43174E-01
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- 730 2.62574E-01 2.94187E-01 -1.35865E-02 5.43175E-01
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- 740 2.62329E-01 2.94651E-01 -1.38056E-02 5.43175E-01
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- 750 2.62077E-01 2.95098E-01 -1.39998E-02 5.43175E-01
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- 760 2.61813E-01 2.95516E-01 -1.41551E-02 5.43175E-01
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- 770 2.61536E-01 2.95900E-01 -1.42617E-02 5.43175E-01
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- 780 2.61244E-01 2.96246E-01 -1.43153E-02 5.43175E-01
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- 790 2.60938E-01 2.96555E-01 -1.43176E-02 5.43175E-01
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- 800 2.60620E-01 2.96830E-01 -1.42760E-02 5.43174E-01
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- 810 2.60296E-01 2.97080E-01 -1.42019E-02 5.43174E-01
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- 820 2.59970E-01 2.97313E-01 -1.41088E-02 5.43174E-01
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- 830 2.59647E-01 2.97537E-01 -1.40098E-02 5.43174E-01
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- 840 2.59330E-01 2.97760E-01 -1.39152E-02 5.43174E-01
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- 850 2.59020E-01 2.97985E-01 -1.38312E-02 5.43174E-01
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- 860 2.58717E-01 2.98215E-01 -1.37588E-02 5.43174E-01
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- 870 2.58419E-01 2.98450E-01 -1.36948E-02 5.43174E-01
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- 880 2.58122E-01 2.98686E-01 -1.36329E-02 5.43174E-01
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- 890 2.57821E-01 2.98919E-01 -1.35663E-02 5.43174E-01
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- 900 2.57516E-01 2.99147E-01 -1.34890E-02 5.43174E-01
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- 910 2.57206E-01 2.99367E-01 -1.33982E-02 5.43174E-01
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- 920 2.56890E-01 2.99578E-01 -1.32948E-02 5.43174E-01
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- 930 2.56574E-01 2.99783E-01 -1.31832E-02 5.43174E-01
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- 940 2.56261E-01 2.99983E-01 -1.30701E-02 5.43173E-01
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- 950 2.55955E-01 3.00181E-01 -1.29628E-02 5.43173E-01
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- 960 2.55660E-01 3.00380E-01 -1.28672E-02 5.43173E-01
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- 970 2.55377E-01 3.00582E-01 -1.27860E-02 5.43173E-01
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- 980 2.55105E-01 3.00786E-01 -1.27183E-02 5.43173E-01
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- 990 2.54841E-01 3.00991E-01 -1.26595E-02 5.43173E-01
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- 1000 2.54579E-01 3.01197E-01 -1.26029E-02 5.43173E-01
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================================================================================
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Energy contributions
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Lattice contributions
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Lattice kinetic energy 1.69885E-01
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Lattice_harmonic_potential 1.31332E-01
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Spin contributions
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SpinPotential 2.54553E-01
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Spin-lattice coupling contributions
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SLCPotential_Oiju -1.25971E-02
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Total energy 5.43173E-01
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================================================================================
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================================================================================
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-
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- Proc. 0 individual time (sec): cpu= 20.8 wall= 20.8
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================================================================================
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+Total cpu time 20.767 and wall time 20.773 sec
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multibinit : the run completed succesfully.
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