mirror of https://github.com/abinit/abinit.git
350 lines
25 KiB
Plaintext
350 lines
25 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 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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================================================================================
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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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LWF Dynamics :
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lwf_dynamics 3
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lwf_init_state 1
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lwf_temperature 0.00000
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lwf_dt 1.00000E-16 second
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lwf_ntime 3000
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lwf_nctime 100
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lwf_var_temperature 1
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lwf_temperature_start 600.10000
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lwf_temperature_end 0.10000
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lwf_temperature_nstep 7
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lwf_mc_avg_amp 0.05000
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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 1 1 1
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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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Starting temperature dependent calculations. T from 6.00100E+02 K to 1.00000E-01
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===============================================================================
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Temperature: 6.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 601.99469 1.90641E-03 3.70420E-04 2.27683E-03
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200 419.24864 1.32768E-03 2.73706E-03 4.06475E-03
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300 421.02202 1.33330E-03 5.28296E-03 6.61626E-03
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400 633.81763 2.00718E-03 4.95590E-03 6.96309E-03
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500 750.79296 2.37762E-03 2.87565E-03 5.25328E-03
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600 709.36608 2.24643E-03 1.44489E-03 3.69132E-03
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700 627.58859 1.98746E-03 1.13069E-03 3.11814E-03
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800 585.73235 1.85491E-03 1.36434E-03 3.21925E-03
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900 593.49347 1.87948E-03 1.46000E-03 3.33949E-03
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1000 562.51345 1.78138E-03 1.91683E-03 3.69821E-03
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1100 574.49419 1.81932E-03 2.24252E-03 4.06183E-03
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1200 603.62036 1.91155E-03 2.25316E-03 4.16471E-03
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1300 600.64722 1.90214E-03 2.21402E-03 4.11616E-03
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1400 631.21277 1.99893E-03 1.81442E-03 3.81336E-03
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1500 606.95536 1.92212E-03 1.67183E-03 3.59395E-03
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1600 590.79650 1.87094E-03 1.69095E-03 3.56189E-03
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1700 595.65496 1.88633E-03 1.69184E-03 3.57817E-03
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1800 596.50541 1.88902E-03 1.78453E-03 3.67355E-03
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1900 586.09197 1.85605E-03 1.93900E-03 3.79504E-03
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2000 590.99979 1.87159E-03 1.91449E-03 3.78607E-03
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2100 595.67782 1.88640E-03 2.01339E-03 3.89979E-03
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2200 608.11203 1.92578E-03 1.95804E-03 3.88382E-03
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2300 606.94105 1.92207E-03 1.88420E-03 3.80627E-03
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2400 606.54712 1.92082E-03 1.83429E-03 3.75512E-03
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2500 600.72842 1.90240E-03 1.84312E-03 3.74551E-03
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2600 609.65059 1.93065E-03 1.79694E-03 3.72760E-03
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2700 604.81469 1.91534E-03 1.87567E-03 3.79101E-03
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2800 598.13207 1.89417E-03 1.97786E-03 3.87204E-03
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2900 604.79283 1.91527E-03 1.93263E-03 3.84789E-03
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3000 612.40278 1.93937E-03 1.85075E-03 3.79012E-03
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==========================================================================================
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===============================================================================
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Temperature: 5.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 514.49878 1.62932E-03 1.80040E-03 3.42973E-03
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200 511.37771 1.61944E-03 1.58422E-03 3.20366E-03
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300 518.57841 1.64224E-03 1.38376E-03 3.02600E-03
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400 508.16247 1.60926E-03 1.23084E-03 2.84010E-03
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500 480.21266 1.52074E-03 1.30833E-03 2.82907E-03
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600 488.82271 1.54801E-03 1.41143E-03 2.95944E-03
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700 496.50992 1.57236E-03 1.52964E-03 3.10199E-03
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800 495.62184 1.56954E-03 1.66416E-03 3.23371E-03
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900 507.39938 1.60684E-03 1.54751E-03 3.15435E-03
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1000 504.11389 1.59644E-03 1.40263E-03 2.99907E-03
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1100 501.20669 1.58723E-03 1.36718E-03 2.95441E-03
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1200 499.27934 1.58113E-03 1.40751E-03 2.98863E-03
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1300 487.09557 1.54254E-03 1.52425E-03 3.06679E-03
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1400 491.15944 1.55541E-03 1.53562E-03 3.09103E-03
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1500 502.02554 1.58982E-03 1.48776E-03 3.07758E-03
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1600 503.05101 1.59307E-03 1.42041E-03 3.01348E-03
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1700 500.31656 1.58441E-03 1.39510E-03 2.97951E-03
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1800 493.30320 1.56220E-03 1.50858E-03 3.07078E-03
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1900 492.59303 1.55995E-03 1.52790E-03 3.08785E-03
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2000 501.62723 1.58856E-03 1.46935E-03 3.05791E-03
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2100 506.22264 1.60311E-03 1.45366E-03 3.05677E-03
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2200 491.76590 1.55733E-03 1.52706E-03 3.08439E-03
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2300 495.31637 1.56858E-03 1.52871E-03 3.09728E-03
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2400 500.32211 1.58443E-03 1.49430E-03 3.07872E-03
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2500 499.11306 1.58060E-03 1.51084E-03 3.09144E-03
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2600 502.12970 1.59015E-03 1.45108E-03 3.04123E-03
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2700 500.89673 1.58625E-03 1.35225E-03 2.93850E-03
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2800 490.17705 1.55230E-03 1.46032E-03 3.01262E-03
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2900 494.68249 1.56657E-03 1.53432E-03 3.10088E-03
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3000 508.54318 1.61046E-03 1.43367E-03 3.04414E-03
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==========================================================================================
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===============================================================================
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Temperature: 4.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 430.71848 1.36401E-03 1.28754E-03 2.65155E-03
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200 418.74897 1.32610E-03 1.13385E-03 2.45995E-03
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300 410.84641 1.30107E-03 9.55890E-04 2.25697E-03
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400 388.32517 1.22975E-03 1.01266E-03 2.24241E-03
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500 399.90225 1.26642E-03 1.01967E-03 2.28609E-03
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600 407.00303 1.28890E-03 9.59133E-04 2.24804E-03
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700 389.33606 1.23296E-03 1.12600E-03 2.35896E-03
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800 392.55705 1.24316E-03 1.20034E-03 2.44350E-03
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900 408.73957 1.29440E-03 1.02722E-03 2.32162E-03
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1000 407.37576 1.29008E-03 9.53793E-04 2.24388E-03
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1100 404.43251 1.28076E-03 9.51265E-04 2.23203E-03
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1200 401.60566 1.27181E-03 9.36897E-04 2.20871E-03
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1300 394.77898 1.25019E-03 1.03893E-03 2.28912E-03
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1400 399.93546 1.26652E-03 1.06664E-03 2.33316E-03
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1500 399.02881 1.26365E-03 1.06672E-03 2.33037E-03
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1600 396.21160 1.25473E-03 1.06991E-03 2.32463E-03
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1700 403.67894 1.27838E-03 1.02825E-03 2.30662E-03
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1800 405.42771 1.28391E-03 1.01899E-03 2.30290E-03
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1900 402.23650 1.27381E-03 1.04437E-03 2.31818E-03
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2000 398.18637 1.26098E-03 1.07301E-03 2.33399E-03
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2100 400.06794 1.26694E-03 1.03773E-03 2.30467E-03
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2200 395.80299 1.25343E-03 1.03060E-03 2.28403E-03
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2300 398.76955 1.26283E-03 1.03311E-03 2.29594E-03
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2400 400.91622 1.26963E-03 1.03774E-03 2.30737E-03
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2500 402.20825 1.27372E-03 1.07881E-03 2.35252E-03
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2600 403.98689 1.27935E-03 1.06644E-03 2.34580E-03
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2700 399.63372 1.26557E-03 1.02917E-03 2.29473E-03
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2800 399.34654 1.26466E-03 9.52548E-04 2.21720E-03
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2900 395.77630 1.25335E-03 9.70870E-04 2.22422E-03
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3000 401.66275 1.27199E-03 1.03163E-03 2.30362E-03
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==========================================================================================
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===============================================================================
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Temperature: 3.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 326.25957 1.03320E-03 9.37914E-04 1.97112E-03
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200 311.84118 9.87543E-04 8.08996E-04 1.79654E-03
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300 309.82587 9.81161E-04 5.98796E-04 1.57996E-03
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400 305.35311 9.66997E-04 4.71714E-04 1.43871E-03
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500 299.24027 9.47639E-04 4.78159E-04 1.42580E-03
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600 291.54395 9.23266E-04 5.91036E-04 1.51430E-03
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700 293.96554 9.30935E-04 7.09132E-04 1.64007E-03
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800 305.28068 9.66768E-04 6.89206E-04 1.65597E-03
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900 306.46312 9.70512E-04 6.19530E-04 1.59004E-03
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1000 299.07583 9.47118E-04 6.07749E-04 1.55487E-03
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1100 302.46814 9.57861E-04 5.52588E-04 1.51045E-03
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1200 300.20038 9.50679E-04 5.27825E-04 1.47850E-03
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1300 296.40015 9.38645E-04 5.66972E-04 1.50562E-03
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1400 297.58280 9.42390E-04 6.16079E-04 1.55847E-03
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1500 303.74604 9.61908E-04 6.11519E-04 1.57343E-03
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1600 303.88098 9.62335E-04 5.97675E-04 1.56001E-03
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1700 297.47296 9.42042E-04 6.30441E-04 1.57248E-03
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1800 294.74611 9.33406E-04 6.49660E-04 1.58307E-03
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1900 298.74735 9.46078E-04 6.18217E-04 1.56429E-03
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2000 308.27290 9.76243E-04 5.05783E-04 1.48203E-03
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2100 299.57924 9.48712E-04 5.20040E-04 1.46875E-03
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2200 299.69434 9.49077E-04 5.96692E-04 1.54577E-03
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2300 308.40131 9.76650E-04 5.39036E-04 1.51569E-03
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2400 294.94451 9.34035E-04 6.19278E-04 1.55331E-03
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2500 297.52347 9.42202E-04 6.17776E-04 1.55998E-03
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2600 301.51091 9.54829E-04 5.36878E-04 1.49171E-03
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2700 298.86698 9.46457E-04 5.24850E-04 1.47131E-03
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2800 299.18152 9.47453E-04 5.16994E-04 1.46445E-03
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2900 301.08754 9.53489E-04 5.36355E-04 1.48984E-03
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3000 299.34604 9.47974E-04 5.86220E-04 1.53419E-03
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==========================================================================================
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===============================================================================
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Temperature: 2.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 219.09825 6.93844E-04 5.37507E-04 1.23135E-03
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200 219.23834 6.94287E-04 3.21720E-04 1.01601E-03
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300 216.00482 6.84047E-04 1.28679E-04 8.12726E-04
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400 207.18269 6.56109E-04 5.32992E-05 7.09409E-04
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500 200.54950 6.35103E-04 5.84141E-05 6.93517E-04
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600 195.53488 6.19223E-04 1.02273E-04 7.21496E-04
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700 190.10352 6.02023E-04 2.24322E-04 8.26344E-04
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800 195.60849 6.19456E-04 2.62054E-04 8.81510E-04
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900 202.64634 6.41744E-04 1.81247E-04 8.22991E-04
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1000 202.71281 6.41954E-04 1.15044E-04 7.56998E-04
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1100 204.21767 6.46720E-04 5.01636E-05 6.96883E-04
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1200 205.43055 6.50561E-04 -3.71913E-05 6.13369E-04
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1300 195.70421 6.19759E-04 3.06002E-05 6.50359E-04
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1400 201.15464 6.37020E-04 6.52103E-05 7.02230E-04
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1500 204.35990 6.47170E-04 3.83400E-05 6.85510E-04
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1600 200.13785 6.33800E-04 9.41827E-05 7.27982E-04
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1700 204.85399 6.48735E-04 7.15494E-05 7.20284E-04
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1800 202.34575 6.40792E-04 4.16954E-05 6.82487E-04
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1900 195.23059 6.18259E-04 8.12438E-05 6.99503E-04
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2000 193.06841 6.11412E-04 1.43791E-04 7.55203E-04
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2100 196.26594 6.21538E-04 1.60064E-04 7.81602E-04
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2200 200.11346 6.33722E-04 1.14945E-04 7.48667E-04
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2300 201.27627 6.37405E-04 8.07499E-05 7.18155E-04
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2400 199.21986 6.30893E-04 1.01275E-04 7.32168E-04
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2500 203.53748 6.44566E-04 6.56902E-05 7.10256E-04
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2600 201.42119 6.37864E-04 6.96479E-05 7.07512E-04
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2700 197.36842 6.25029E-04 1.33796E-04 7.58825E-04
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2800 198.25911 6.27850E-04 1.66368E-04 7.94218E-04
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2900 197.36662 6.25024E-04 2.24917E-04 8.49941E-04
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3000 202.46752 6.41177E-04 1.90631E-04 8.31809E-04
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==========================================================================================
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===============================================================================
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Temperature: 1.00100E+02 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 123.06374 3.89720E-04 4.39299E-05 4.33650E-04
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200 116.11257 3.67707E-04 -1.58593E-04 2.09114E-04
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300 111.80690 3.54072E-04 -3.21891E-04 3.21809E-05
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400 106.36753 3.36846E-04 -4.13210E-04 -7.63632E-05
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500 102.08471 3.23283E-04 -4.46714E-04 -1.23431E-04
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600 99.91819 3.16422E-04 -4.52305E-04 -1.35883E-04
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700 101.73909 3.22189E-04 -4.82478E-04 -1.60289E-04
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800 102.71627 3.25283E-04 -5.24361E-04 -1.99077E-04
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900 105.93845 3.35488E-04 -6.05398E-04 -2.69911E-04
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1000 106.31171 3.36670E-04 -6.93329E-04 -3.56659E-04
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1100 103.54565 3.27910E-04 -7.39786E-04 -4.11876E-04
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1200 102.49929 3.24596E-04 -7.65073E-04 -4.40477E-04
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1300 102.76606 3.25441E-04 -7.95678E-04 -4.70237E-04
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1400 100.37148 3.17858E-04 -7.94986E-04 -4.77128E-04
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1500 99.03403 3.13622E-04 -7.70509E-04 -4.56887E-04
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1600 99.05175 3.13679E-04 -7.51170E-04 -4.37491E-04
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1700 99.57037 3.15321E-04 -7.38816E-04 -4.23495E-04
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1800 99.86653 3.16259E-04 -7.39073E-04 -4.22814E-04
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1900 98.93830 3.13319E-04 -7.29122E-04 -4.15803E-04
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2000 97.68729 3.09358E-04 -7.11480E-04 -4.02122E-04
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2100 96.25447 3.04820E-04 -6.73931E-04 -3.69111E-04
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2200 98.12130 3.10732E-04 -6.64052E-04 -3.53320E-04
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2300 99.57797 3.15345E-04 -6.77879E-04 -3.62534E-04
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2400 99.56794 3.15313E-04 -6.88629E-04 -3.73316E-04
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2500 99.03300 3.13619E-04 -6.87992E-04 -3.74372E-04
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2600 99.01887 3.13574E-04 -6.83933E-04 -3.70359E-04
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2700 98.38989 3.11583E-04 -6.65263E-04 -3.53680E-04
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2800 100.05978 3.16871E-04 -6.65813E-04 -3.48943E-04
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2900 99.46368 3.14983E-04 -6.55770E-04 -3.40787E-04
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3000 101.82288 3.22454E-04 -6.72471E-04 -3.50016E-04
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==========================================================================================
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===============================================================================
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Temperature: 1.00000E-01 K.
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==========================================================================================
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LWF dynamic steps:
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==========================================================================================
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Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc)
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100 22.36225 7.08171E-05 -7.70366E-04 -6.99549E-04
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200 16.65346 5.27384E-05 -9.67291E-04 -9.14553E-04
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300 12.34940 3.91083E-05 -1.12537E-03 -1.08626E-03
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400 7.96758 2.52318E-05 -1.22424E-03 -1.19901E-03
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500 5.30874 1.68118E-05 -1.28905E-03 -1.27224E-03
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600 3.86939 1.22536E-05 -1.33635E-03 -1.32409E-03
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700 2.98134 9.44137E-06 -1.37279E-03 -1.36335E-03
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800 2.34590 7.42902E-06 -1.40128E-03 -1.39385E-03
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900 1.86482 5.90553E-06 -1.42369E-03 -1.41778E-03
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1000 1.49601 4.73760E-06 -1.44142E-03 -1.43668E-03
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1100 1.21103 3.83509E-06 -1.45553E-03 -1.45169E-03
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1200 0.98915 3.13244E-06 -1.46682E-03 -1.46369E-03
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1300 0.81425 2.57858E-06 -1.47590E-03 -1.47332E-03
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1400 0.67342 2.13258E-06 -1.48319E-03 -1.48106E-03
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1500 0.55722 1.76461E-06 -1.48900E-03 -1.48724E-03
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1600 0.45979 1.45607E-06 -1.49358E-03 -1.49212E-03
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1700 0.37972 1.20249E-06 -1.49713E-03 -1.49593E-03
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1800 0.32005 1.01354E-06 -1.49991E-03 -1.49890E-03
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1900 0.28591 9.05423E-07 -1.50225E-03 -1.50134E-03
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2000 0.28147 8.91364E-07 -1.50453E-03 -1.50363E-03
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2100 0.30461 9.64651E-07 -1.50710E-03 -1.50614E-03
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2200 0.34282 1.08565E-06 -1.51019E-03 -1.50910E-03
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2300 0.37902 1.20029E-06 -1.51375E-03 -1.51255E-03
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2400 0.39893 1.26333E-06 -1.51758E-03 -1.51632E-03
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2500 0.39293 1.24434E-06 -1.52134E-03 -1.52010E-03
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2600 0.36027 1.14090E-06 -1.52468E-03 -1.52354E-03
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2700 0.31416 9.94872E-07 -1.52742E-03 -1.52642E-03
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2800 0.27593 8.73826E-07 -1.52964E-03 -1.52877E-03
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2900 0.25858 8.18875E-07 -1.53164E-03 -1.53082E-03
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3000 0.25480 8.06919E-07 -1.53360E-03 -1.53280E-03
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==========================================================================================
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================================================================================
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-
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- Proc. 0 individual time (sec): cpu= 12.5 wall= 12.5
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================================================================================
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+Total cpu time 12.473 and wall time 12.491 sec
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multibinit : the run completed succesfully.
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