Fitting using the Spa minimizer

This example demonstrates the use of the Spa minimizer. The example employs a simple embedded atom method potential (EAM) and a structure database that is also employed in another example. When using the Spa minimizer it is strongly recommended to impose bounds on parameters and structural properties.

Note

Since the Spa minimizer employs a pseudorandom number generator the exact outcome of the minimization procedure can differ when run on different machines.

Location

examples/fitting_Spa_minimizer

Input files

  • main.xml: main input file

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    <?xml version='1.0' encoding='iso-8859-1'?>
<job>
  <name>EAM potential</name>
  
  <verbosity>medium</verbosity>

  <fitting>
    <spa max-iter='25' seed='1982817657'>
      <BFGS conv-threshold='1e-10' max-iter='50' />
    </spa>
  </fitting>

  <atom-types>
    <species>Al</species>
  </atom-types>

  <potentials>
    <xi:include href='potential.xml'
		xmlns:xi='http://www.w3.org/2003/XInclude'/>
  </potentials>
  
  <structures>
    <xi:include href='structures.xml'
		xmlns:xi='http://www.w3.org/2003/XInclude'/>
  </structures>

</job>

  • potential.xml: initial parameter set (included in main input file via XML Inclusions)

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    <eam id='Al' species-a='*' species-b='*'>

  <mapping>
    <pair-interaction species-a='*' species-b='*' function='V' />
    <electron-density species-a='*' species-b='*' function='rho' />
    <embedding-energy species='*' function='F' />
  </mapping>
  
  <functions>

    <user-function id='V'>
      <input-var>r</input-var>
      <expression>
	A * exp(-lambda * r)
      </expression>
      <derivative>
	-lambda * A * exp(-lambda * r)
      </derivative>
      <param name='A'>500</param>
      <param name='lambda'>2.73</param>
      <fit-dof>
	<A min='3' max='6000'/>
	<lambda min='0.1' max='10'/>
      </fit-dof>
      <screening>
	<user-function id='rho_screening'>
	  <cutoff>6.5</cutoff>
	  <input-var>r</input-var>
	  <expression>
	    1 - 1/(1 + ((r - cutoff) / h)^4)
	  </expression>
	  <derivative>
	    4 * h^4 * (r - cutoff)^3 / ((h^4 + (r - cutoff)^4)^2)
	  </derivative>
	  <param name='h'>3</param>
	</user-function>
      </screening>
    </user-function>

    <user-function id='rho'>
      <input-var>r</input-var>
      <expression>
	exp(-twomu * r)
      </expression>
      <derivative>
	-twomu * exp(-twomu * r)
      </derivative>
      <param name='twomu'>1.14</param>
      <fit-dof>
	<twomu min='0.1' max='10'/>
      </fit-dof>
      <screening>
	<user-function id='rho_screening'>
	  <cutoff>6.5</cutoff>
	  <input-var>r</input-var>
	  <expression>
	    1 - 1/(1 + ((r - cutoff) / h)^4)
	  </expression>
	  <derivative>
	    4 * h^4 * (r - cutoff)^3 / ((h^4 + (r - cutoff)^4)^2)
	  </derivative>
	  <param name='h'>3</param>
	</user-function>
      </screening>
    </user-function>

    <user-function id='F'>
      <input-var>rho</input-var>
      <expression>
	-D * sqrt(rho)
      </expression>
      <derivative>
        -D / (2 * sqrt(rho))
      </derivative>
      <param name='D'>8</param>
      <fit-dof>
	<D min='1' max='60'/>
      </fit-dof>
    </user-function>
    
  </functions>
  
</eam>

  • structures.xml: input structures (included in main input file via XML Inclusions)

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    <group>

  <fcc-lattice id='FCC' relative-weight='3'>
    <atom-type>Al</atom-type>
    <lattice-parameter>4.0</lattice-parameter>
    <relax-dof>
      <atom-coordinates reset='true'/>
    </relax-dof>
    <properties>
      <lattice-parameter fit='true' target='4.032' relative-weight='3' min='3.5' max='4.7'/>
      <atomic-energy fit='true' target='-3.36' relative-weight='3'/>
      <bulk-modulus target='80.9' relative-weight='1'/>
      <C11/>
      <C12/>
      <C44/>
    </properties>
  </fcc-lattice>
  
  <user-structure id='structure_1'>
    <poscar-file>POSCAR_res_POSCAR_0.9.traj_forces</poscar-file>
    <properties>
      <atomic-forces fit='true' output-all='true'/>
    </properties>
  </user-structure>
  
  <user-structure id='structure_2'>
    <poscar-file>POSCAR_res_POSCAR_1.0.traj_forces</poscar-file>
    <properties>
      <atomic-forces fit='true' output-all='true'/>
    </properties>
  </user-structure>
  
  <user-structure id='structure_3'>
    <poscar-file>POSCAR_res_POSCAR_1.1.traj_forces</poscar-file>
    <properties>
      <atomic-forces fit='true' output-all='true'/>
    </properties>
  </user-structure>
  
</group>

  • POSCAR_res_POSCAR_0.9.traj_forces: file with input configuration and forces

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    Al 
 1.0000000000000000
    10.9350000000000005    0.0000000000000000    0.0000000000000000
     0.0000000000000000   10.9350000000000005    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.9350000000000005
 108
Cartesian
  0.5116653742603101 10.4995901112323207 10.6979177310414926 -1.068787 0.248625 -0.496509
  0.4577700905959103  1.4378172638346367  1.7174435924046603 0.871483 0.863685 -1.458461
  2.2777598105386994 10.7569376374078711  1.6668293764788349 -0.220888 -1.198273 -0.600977
  2.2567447257300661  1.2397046787261472 10.6000164419611664 -0.995514 2.770205 -0.132297
  0.3829701855969552 10.4944065173176444  3.3860638536953775 1.548012 0.490526 0.893106
  0.5428247660505233  1.5088137433023971  5.2444224068342820 -0.503274 -1.189978 -0.755869
  2.2324832783001578 10.4550456893728558  5.0711560072930952 0.790849 0.798069 0.845070
  2.4408250921803250  1.4813342864214569  3.5339045780025380 -1.343467 -0.152105 -2.423426
  0.5924358371879174 10.5772001087083201  6.9399832497417426 -0.897494 -1.028434 -0.347694
  0.4328783378581915  1.3674341269702450  8.8067503291775999 0.239778 0.456806 0.451100
  2.2387997833205828 10.4757158765265377  8.7097667166249622 0.236919 -0.407240 0.447159
  2.2761909479960143  1.5409976028477437  7.0775872925007439 0.193172 -0.499296 -0.470148
  0.4887496445211637  3.3321066500103989 10.6955785333090780 -0.800338 -0.814124 -0.538408
  0.3442583297829752  4.9207377744471534  1.6418120598516757 0.084595 1.880796 -0.828606
  2.2169684631880027  3.2627256473372324  1.4493747921466789 1.452953 -0.734656 0.846761
  2.3460409270267513  5.2103992807680610 10.7305241067815977 -0.204892 -0.622984 -0.612546
  0.5860245971055631  3.2236109851046195  3.4177958556841914 -1.296073 0.168107 -0.371678
  0.3510024975108589  5.0361512612221064  5.1409352260684473 1.317721 1.116785 -0.227645
  2.2685960701398442  3.3116722217954777  5.1521915756855758 0.413755 1.197606 1.572256
  2.3403228542174177  5.0688909260204857  3.2611161305331930 -0.768719 -0.205209 0.547872
  0.4281278837689376  3.2253485552084546  7.0649574610755268 -0.259216 0.757258 0.290452
  0.3136593845260141  5.1077873573608024  8.9839259562354794 0.607440 -0.341433 -1.345217
  2.2126145712743153  3.2694154511868820  8.8502127342909649 0.380126 0.614144 0.037066
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  0.4990221223581480  6.9647433803277536 10.5261701946020114 -0.858682 -0.030393 1.224964
  0.3140467122078274  8.6988437458479169  1.5170530273375122 0.816466 -0.031155 0.369960
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  0.5334082009522163  8.6552835768600325  5.1833356005633950 -0.091740 0.106925 -0.291500
  2.4245372901667595  6.8289797001393975  5.0681497132468065 -1.754922 0.502779 0.031113
  2.2995929857748858  8.8130520804833168  3.2209611327788599 -1.355084 -1.310186 1.227507
  0.6202205542399687  6.9339675061907640  6.8929864657760209 -2.501824 0.271432 1.035106
  0.2883056660725797  8.7712514371230093  8.6853506828348639 2.020362 -0.674518 0.523895
  2.3829296255532171  6.9773802541026777  8.8475898502314418 -0.671980 -0.254422 0.128715
  2.4046729619219209  8.5821090446331390  6.8688451369988179 -1.195066 1.615091 1.320423
  3.9204003640019858 10.5670295550594133 10.5696347439722960 1.914020 -1.017930 0.528659
  4.1850905164017993  1.4446869917973464  1.3670520619896958 -0.714164 -0.132991 1.391593
  6.0277281992013201 10.5585339837208121  1.4526618659059602 -1.719380 -0.599107 1.328005
  5.9972724376786974  1.2647792194885559 10.5394729741419013 -0.042961 1.525721 0.669766
  4.0886416002058166 10.5193143785632639  3.3361286397484844 0.463607 0.762502 0.943079
  3.9756532906180291  1.5511158734441415  5.2566264468927688 1.996434 -0.689366 0.063798
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  5.7830362470760370  1.3343201133627809  3.3250406120714970 -0.232972 1.599895 0.439924
  4.0447966868487688 10.6362835217160470  6.9089275215290114 0.216232 -1.014105 0.543571
  4.1282340446307311  1.3773686553551534  8.7780580911595116 -0.584484 0.259595 0.399396
  5.9289024282574436 10.5543145289628910  8.8962746954610701 -0.284072 -0.854080 -1.098758
  5.9010479629842383  1.3891754733101049  6.9925271598362384 0.374979 0.756087 -0.208226
  3.9973954141515713  3.1580229084551452 10.5769808707819646 0.501972 0.884018 0.417300
  4.1888699053574241  5.0549867523184746  1.5780347067093152 0.074075 0.372961 -1.061826
  5.9392496431143673  3.1955496013832523  1.3752910365246054 0.107191 0.422403 0.705101
  6.0010307104733149  5.0863183962307712 10.6377518366473893 -0.534496 0.068501 0.474838
  4.1359033553910907  3.3260532696484955  3.3948303097866082 0.684857 -0.502631 -0.598979
  4.1190843946141138  5.0957934230829762  5.2256477822268339 -0.335455 -1.191174 0.269303
  6.0148164540562581  3.2956786698206435  5.2470588184174689 -1.718299 -0.769044 -0.389769
  5.9000697259852917  5.2471579643230513  3.4904106204195799 -0.129256 -1.529552 -2.458643
  4.2353823850502224  3.2375925553382210  7.0693826433263993 -1.916924 1.093196 -0.650947
  4.1618482931854510  5.0889831097895293  8.8952612019962878 -1.289121 0.850030 -0.377394
  5.8048493173170490  3.3074570624714230  8.8600839586634841 2.030492 -1.301457 0.477780
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  4.2619674605239970  7.0691633516215848 10.7267752404207695 -1.723240 -1.139820 -0.575271
  4.0755020194957634  8.8738903437301548  1.6495556223504222 0.489385 -0.869422 -1.598769
  5.9580140086983606  7.0981535708332286  1.4930056394766797 -0.180119 -0.900649 1.686140
  5.8311290616317191  8.9103190971200092 10.7873691453410689 1.086107 -0.824585 -2.062090
  3.9996728486227644  6.9211087853996949  3.2709413887882310 1.180193 0.521239 -0.308835
  4.1518698933091622  8.7134510421478364  5.2816651484433859 0.154114 0.839370 -1.476948
  5.7864040807620905  6.9011247334160313  5.1051698111354469 1.645478 0.847531 1.468060
  5.9300547303526834  8.7310589278929776  3.5035866303264647 -0.011406 0.376879 -1.736207
  4.1520023113830797  6.8904324194300521  6.9358060401148975 0.106262 -0.670213 1.430786
  4.1243574955416271  8.7390592925771919  8.7321791979234558 0.106696 0.340049 0.676529
  5.9801189807397357  6.9508834175514114  8.7796577043425188 -0.125001 0.156052 0.828520
  6.0514603089769103  8.7535417581309520  7.1085308959540976 -2.007084 -0.055153 -1.217892
  7.9319548861678166 10.4227493188329632 10.7138681776497595 -1.305424 2.372914 -0.155459
  7.6550688773115683  1.2726009262619580  1.6302997214424513 1.793805 2.591381 -1.937652
  9.7287533993443667 10.6282474267407849  1.6492964742050913 -1.966234 -0.826449 -1.487654
  9.7232283497735121  1.4707929275798517 10.6765397664177986 -0.730875 -0.969381 0.503689
  7.6541822893416986 10.6900888566345849  3.3401207309945939 1.224080 -2.132224 1.586616
  7.9004402847878099  1.4347335402516854  5.2609049308827078 -1.304708 0.332639 -0.701031
  9.5353517302639350 10.3975305411686296  5.1932024903230420 0.740173 1.541206 0.453129
  9.6257926791811830  1.3847006590940139  3.3768067464501876 -0.847887 1.071872 1.455677
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  7.7679321338487650  1.3660095534418297  8.6589387192855263 -0.443120 0.663473 1.069918
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  9.6365022894815020  1.2200884447881231  6.9328265801341828 -0.146331 1.872179 0.332738
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  9.5073734122349371  3.2058290506481479  1.6616764096763406 -0.718024 -0.096982 -0.401605
  9.3407511220822208  5.0857112348143847 10.7480563570524463 1.381264 -0.366869 0.093303
  7.4894626966326614  3.1214699972642888  3.3892445124540607 1.873823 0.903548 -0.758545
  7.6766788740091210  5.1334807385043852  5.0935671106962932 0.790277 0.105920 1.244776
  9.6815636661621784  3.3067442221911865  5.2280606406204013 -1.854644 -1.003236 -0.639110
  9.3404495550077868  5.0963181162787494  3.3498954605604285 1.695898 -0.963274 0.372276
  7.7151333483241569  3.3786347438001378  6.9380390771802594 1.061870 -1.044448 0.791494
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  9.4582744417312608  3.1450246311401138  8.8204376393464976 1.404659 0.955267 -0.750843
  9.6227423250978639  5.1827566422682878  6.9256435215686540 -0.669564 -0.073209 1.160966
  7.6407471684725543  7.0375555395706426 10.6540899035512542 0.472873 0.059585 -0.092983
  7.9327114214270420  8.7829481287910269  1.6184918879265104 -1.094254 0.650968 -0.124214
  9.5114311351636811  6.9640447491816087  1.5958315690129643 1.113883 -0.909480 -1.398833
  9.5411066266106186  8.7835232340868270 10.4891975576526075 1.389708 -1.280567 1.929574
  7.8019268483234221  7.0090124330591825  3.3146580481266641 -1.480032 0.182083 1.030267
  7.7013245351694559  8.8141993527986831  5.2315456782730978 -0.592006 -0.622692 -0.968019
  9.4821249292569654  7.0353871120314899  5.1286308302500236 0.787133 -1.856721 0.822490
  9.6376936337665331  8.7444438203689003  3.5158992260053648 -0.752716 0.025574 -2.054853
  7.7166536900218761  6.9454483091836696  6.9152961968910311 0.027797 -1.011015 0.725104
  7.8311978276863039  8.9135791938861573  8.7707218393242758 -1.418185 -2.094072 0.693051
  9.4393937760656978  6.8491959701270684  8.9605345587457013 0.374589 0.223017 -1.617296
  9.4959956088586939  8.6317398536616814  6.9956476033603332 0.964112 0.724734 -0.054449

  • POSCAR_res_POSCAR_1.0.traj_forces: file with input configuration and forces

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    Al 
 1.0000000000000000
    12.1499999999999986    0.0000000000000000    0.0000000000000000
     0.0000000000000000   12.1499999999999986    0.0000000000000000
     0.0000000000000000    0.0000000000000000   12.1499999999999986
 108
Cartesian
 11.7515073215052706 11.7419123175225906 12.0503775543978424 0.630084 -0.622809 0.728849
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  • POSCAR_res_POSCAR_1.1.traj_forces: file with input configuration and forces

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    Al 
 1.0000000000000000
    13.3650000000000002    0.0000000000000000    0.0000000000000000
     0.0000000000000000   13.3650000000000002    0.0000000000000000
     0.0000000000000000    0.0000000000000000   13.3650000000000002
 108
Cartesian
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  4.2862682706297051  8.1985357977631459 11.3528378489065336 0.084742 -0.103062 0.106557
  6.5594215793398227  4.8854695432816921 10.7641119818568960 -0.927620 -0.391232 -0.221772
  5.2825519185517651  6.4542715544671561  8.6276399857637998 0.135257 0.546389 0.796241
  4.3765214101284897  8.8012588136612759  0.9058507691861890 -0.571838 -0.265444 -0.371530
  4.4074929344656022 11.4846599157497700  1.5910575036009964 0.065378 -0.672956 0.305579
  6.3930356337697862  8.6855706261626473  2.6615154735807969 0.653506 0.134464 0.250056
  6.7163224080609583 10.3082014238857838  0.3721511434986556 0.209055 0.245389 -0.357882
  4.2022308859669018  8.5424305655786483  4.0216642719445757 -0.021169 0.419954 0.141328
  4.2227425722541518 12.0222163686470296  6.6599835991324596 0.507247 -0.513109 0.197859
  7.1229907518478344  9.4946872720194637  7.7371015632055160 0.448518 -0.260137 -0.169269
  5.9136097180362581 11.4616042268114278  4.0925147110564870 0.675280 -0.450243 -0.021475
  4.5427479194881650  9.7906448166138258  8.6097984034728441 0.112356 -0.336715 0.116801
  4.3146153046112401 11.1942337227931503 11.4725793446603817 0.145666 -0.004965 -0.135162
  6.7927832988451362  8.8882722979213415 10.4957178490787992 -0.263145 0.110270 -0.096861
  6.9408186995700856 11.9859553609533460  9.0852863030765612 0.172302 0.154168 0.169490
  9.9451541880676793 12.9231816527244074  0.1065593443983846 -0.332318 1.355235 1.139926
  8.2470669533973151  1.2679441919805330  3.8006753791250540 0.212875 -0.338335 0.479521
 10.5658558581884048  0.7214651319282654  2.6052117316200754 -0.357274 -0.732232 0.944657
 11.1145712829870007  2.1876177508195203  0.6647269448601372 0.639521 0.568852 -1.103502
 10.2329917986425993 12.8375561205128861  5.6038510580803464 0.177126 -0.068008 -0.078443
  9.2517615929950168  2.0198103124255020  7.4396686236210696 0.221226 0.058974 0.070614
 11.9681424287594140  1.2180885154314014  7.0110818346388424 0.148400 0.072558 0.161687
 10.9744348660035325  3.6539709068248287  5.7597552141977610 -0.269329 0.123800 -0.168510
 10.0967761784966257 13.1700502003404605  8.8836137435268459 -0.049620 0.422682 0.213724
  9.6121855926291069  2.0393824686879563 11.6132399431557118 -0.037681 -0.893941 0.527412
 11.6067476382851371 13.1730054500240819 11.2621958011534193 -0.336622 0.691403 0.088072
 11.9946409764587152  2.4472795464828248  9.8923019512409667 0.071145 -0.434780 -0.084969
  8.8040922482213162  3.9955838005644302  0.2474216144918100 0.556286 0.698769 0.067986
  8.8311087887734008  5.8428470152888901  4.4644943443288030 -0.293990 -1.344901 -0.024504
  9.9035135735202005  3.4040033029620984  2.8152874175988174 -0.096691 0.361917 0.453838
 10.2899700770616960  6.4864982296176983  0.4084821127751260 -0.126420 0.058669 -0.343821
  7.8737777862745588  3.3445108802574968  5.5303278960461393 -0.255560 0.344550 -0.082946
  9.3357929803621023  5.7468181329200974  7.4778725248627991 0.005000 -0.224069 -0.118773
 12.2461748469671612  5.2338862489939562  9.6578389037591528 0.052580 -0.034447 -0.290685
 11.0525912326900819  6.9277186261277759  5.2087768539601882 0.649997 0.422734 0.337386
  9.2826909832819577  3.6732757542032419  9.6020977073298770 0.041069 0.377757 -0.511916
  8.8565188947908879  5.8557764922734536 11.0970522042418018 0.810860 0.489116 0.604869
 11.1839657265439278  4.2862151595607658 11.9806554635224014 0.006023 0.168888 0.268677
 11.4797928273394376  7.4448152495372488 11.0509300534476278 0.002429 -0.138103 0.198736
  8.9365452842418165  8.8021763298744879  1.4914022723621907 -1.223853 0.082858 -0.455377
  9.5476699004588639 11.5014125779583161  3.1548403310448818 -0.673309 -0.215347 -0.199200
 11.1867742450836491  8.9919270792784491  2.4231745150035833 0.931842 0.406538 0.677809
 10.9446330628628008 10.6146185069579158 13.1595500974300865 0.193998 -0.646762 0.042783
  8.1480456320828285  8.2529701000795743  4.7739627513662475 -0.105746 1.038247 0.430883
  9.9335147508564674 10.7442045260649053  8.0028463614832948 -0.354845 -0.581930 -0.390469
 12.1170062180239828  8.5157175410766062  7.4510510168774271 0.062529 0.013908 0.085025
 10.7972767924701785  9.9414653255926684  5.5012356866811531 -0.597913 -0.013066 -0.405767
  9.2330386776205362  7.9063637600292580  9.3061963207989802 -0.092031 0.371993 -0.393809
  9.0333055489280643 11.8886008524902707 11.3778969262848033 -0.966542 -0.022977 -0.817173
  8.9603744420609619  8.6308303810971232 12.0584843632402574 0.112135 -0.068345 0.536236
 10.7425482098527780 10.0633510675694868 10.4821951323376119 0.743328 -0.240406 -0.282273

Output (files)

  • The final properties (as well as parameters) are written to standard output.

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    This is program version 0.1.6
Reading job file main.xml
-------------------------------------------------------
Parsing input file(s)
-------------------------------------------------------
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al[EAM].V[user-function].A: 500 [3:6000]
   Al[EAM].V[user-function].lambda: 2.73 [0.1:10]
   Al[EAM].rho[user-function].twomu: 1.14 [0.1:10]
   Al[EAM].F[user-function].D: 8 [1:60]
-------------------------------------------------------
-------------------------------------------------------
Number of properties being fitted: 5
-------------------------------------------------------
Found new record! Residual = 61980.3
  iter= 1 residual= 61980.3 grad= 0
  iter= 2 residual= 63397.4 grad= 0
  iter= 3 residual= 74076.1 grad= 0
Found new record! Residual = 59612.4
  iter= 4 residual= 59612.4 grad= 0
  iter= 5 residual= 880206 grad= 0
  iter= 6 residual= 882204 grad= 0
  iter= 7 residual= 61330.9 grad= 0
Found new record! Residual = 54489.1
  iter= 8 residual= 54489.1 grad= 0
  iter= 9 residual= 82844.1 grad= 0
  iter= 10 residual= 59169.8 grad= 0
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al[EAM].V[user-function].A: 3663.31 [3:6000]
   Al[EAM].V[user-function].lambda: 3.5805 [0.1:10]
   Al[EAM].rho[user-function].twomu: 9.95347 [0.1:10]
   Al[EAM].F[user-function].D: 10.3078 [1:60]
-------------------------------------------------------
  iter= 11 residual= 882204 grad= 0
  iter= 12 residual= 69305.3 grad= 0
  iter= 13 residual= 71253.2 grad= 0
Found new record! Residual = 54095.8
  iter= 14 residual= 54095.8 grad= 0
  iter= 15 residual= 882204 grad= 0
Found new record! Residual = 53862.7
  iter= 16 residual= 53862.7 grad= 0
  iter= 17 residual= 67876 grad= 0
  iter= 18 residual= 54853 grad= 0
Found new record! Residual = 28696.6
  iter= 19 residual= 28696.6 grad= 0
  iter= 20 residual= 90030.6 grad= 0
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al[EAM].V[user-function].A: 1096.39 [3:6000]
   Al[EAM].V[user-function].lambda: 3.00014 [0.1:10]
   Al[EAM].rho[user-function].twomu: 10 [0.1:10]
   Al[EAM].F[user-function].D: 2.33779 [1:60]
-------------------------------------------------------
  iter= 21 residual= 99328 grad= 0
  iter= 22 residual= 63831.3 grad= 0
  iter= 23 residual= 53809.4 grad= 0
  iter= 24 residual= 60270.6 grad= 0
  iter= 25 residual= 879706 grad= 0
Reset Parameters! Residual: 28696.6
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al[EAM].V[user-function].A: 3458.25 [3:6000]
   Al[EAM].V[user-function].lambda: 3.38496 [0.1:10]
   Al[EAM].rho[user-function].twomu: 1.53188 [0.1:10]
   Al[EAM].F[user-function].D: 10.6647 [1:60]
-------------------------------------------------------
Fitting process complete.
-------------------------------------------------------
Computing structure properties
Structure 'FCC':
   total-energy: -2.60412 eV
   atomic-energy: -2.60412 eV/atom (target: -3.36 eV/atom) Abs. weight: 0.25; Tolerance: 0.01; Weighted residual: 1428.38
   total-volume: 16.3006 A^3
   atomic-volume: 16.3006 A^3/atom
   bulk-modulus: 84.8645 GPa
   C11: 102.853 GPa
   C12: 75.8711 GPa
   C44: 45.1277 GPa
   lattice-parameter: 4.0249 A (target: 4.032 A) Abs. weight: 0.25; Tolerance: 0.005; Weighted residual: 0.504536 (relaxed) [3.5:4.7]
Structure 'structure_1':
   total-energy: -211.61 eV
   atomic-energy: -1.95935 eV/atom
   total-volume: 1307.54 A^3
   atomic-volume: 12.1069 A^3/atom
   atomic-forces avg/max: 0.932812 3.0692 eV/A (target: 0.826646 2.7702 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 29.0637 eV/A ); Weighted residual: 15204.6
     atomic-forces: 0 (-1.12573, 0.166186, -0.52598)  target: (-1.06879, 0.248625, -0.496509) diff: (-0.0569394, -0.0824386, -0.029471)
     atomic-forces: 1 (1.15025, 1.15343, -1.61799)  target: (0.871483, 0.863685, -1.45846) diff: (0.278764, 0.289743, -0.159529)
     atomic-forces: 2 (-0.419566, -1.10551, -0.458803)  target: (-0.220888, -1.19827, -0.600977) diff: (-0.198678, 0.092766, 0.142174)
     atomic-forces: 3 (-1.35861, 3.0692, -0.234565)  target: (-0.995514, 2.7702, -0.132297) diff: (-0.363097, 0.298998, -0.102268)
     atomic-forces: 4 (1.90415, 0.585064, 1.19464)  target: (1.54801, 0.490526, 0.893106) diff: (0.356133, 0.094538, 0.30153)
     atomic-forces: 5 (-0.612824, -1.31501, -0.852893)  target: (-0.503274, -1.18998, -0.755869) diff: (-0.10955, -0.125037, -0.097024)
     atomic-forces: 6 (0.783815, 0.825756, 0.933868)  target: (0.790849, 0.798069, 0.84507) diff: (-0.00703441, 0.0276868, 0.0887976)
     atomic-forces: 7 (-1.37217, -0.253042, -2.74285)  target: (-1.34347, -0.152105, -2.42343) diff: (-0.0287058, -0.100937, -0.31942)
     atomic-forces: 8 (-0.801074, -1.25239, -0.517098)  target: (-0.897494, -1.02843, -0.347694) diff: (0.0964203, -0.223953, -0.169404)
     atomic-forces: 9 (0.214567, 0.528953, 0.484488)  target: (0.239778, 0.456806, 0.4511) diff: (-0.0252111, 0.0721473, 0.0333879)
     atomic-forces: 10 (0.198575, -0.728706, 0.3013)  target: (0.236919, -0.40724, 0.447159) diff: (-0.0383441, -0.321466, -0.145859)
     atomic-forces: 11 (0.21644, -0.415605, -0.479463)  target: (0.193172, -0.499296, -0.470148) diff: (0.023268, 0.0836907, -0.00931456)
     atomic-forces: 12 (-0.85984, -0.855955, -0.669762)  target: (-0.800338, -0.814124, -0.538408) diff: (-0.0595019, -0.0418312, -0.131354)
     atomic-forces: 13 (-0.0975347, 2.05746, -0.972039)  target: (0.084595, 1.8808, -0.828606) diff: (-0.18213, 0.176665, -0.143433)
     atomic-forces: 14 (1.63508, -0.959266, 0.786755)  target: (1.45295, -0.734656, 0.846761) diff: (0.182125, -0.22461, -0.0600058)
     atomic-forces: 15 (-0.0242591, -0.513194, -0.597308)  target: (-0.204892, -0.622984, -0.612546) diff: (0.180633, 0.10979, 0.0152381)
     atomic-forces: 16 (-1.37925, 0.25672, -0.460819)  target: (-1.29607, 0.168107, -0.371678) diff: (-0.0831806, 0.0886131, -0.0891408)
     atomic-forces: 17 (1.44005, 1.27627, -0.464148)  target: (1.31772, 1.11678, -0.227645) diff: (0.122329, 0.159481, -0.236503)
     atomic-forces: 18 (0.444061, 1.68487, 1.93027)  target: (0.413755, 1.19761, 1.57226) diff: (0.0303057, 0.487261, 0.358014)
     atomic-forces: 19 (-0.775148, -0.238281, 0.508333)  target: (-0.768719, -0.205209, 0.547872) diff: (-0.00642874, -0.0330722, -0.039539)
     atomic-forces: 20 (-0.388738, 0.919169, 0.467686)  target: (-0.259216, 0.757258, 0.290452) diff: (-0.129522, 0.161911, 0.177234)
     atomic-forces: 21 (0.528856, -0.407917, -1.39174)  target: (0.60744, -0.341433, -1.34522) diff: (-0.0785843, -0.0664836, -0.0465196)
     atomic-forces: 22 (0.417875, 0.822224, 0.102628)  target: (0.380126, 0.614144, 0.037066) diff: (0.037749, 0.20808, 0.0655622)
     atomic-forces: 23 (2.32082, -2.40498, 0.686252)  target: (2.1419, -2.07368, 0.501049) diff: (0.178919, -0.331304, 0.185203)
     atomic-forces: 24 (-0.945387, -0.0507189, 1.33777)  target: (-0.858682, -0.030393, 1.22496) diff: (-0.0867054, -0.0203259, 0.112808)
     atomic-forces: 25 (0.795074, -0.153844, 0.357951)  target: (0.816466, -0.031155, 0.36996) diff: (-0.0213922, -0.122689, -0.0120088)
     atomic-forces: 26 (0.46367, -0.0717302, -0.250958)  target: (0.543552, -0.002902, -0.208406) diff: (-0.0798819, -0.0688282, -0.0425518)
     atomic-forces: 27 (0.652961, -0.801148, -0.821558)  target: (0.565761, -0.702251, -0.846887) diff: (0.0872005, -0.0988968, 0.025329)
     atomic-forces: 28 (0.821723, 0.836248, 0.00485499)  target: (0.668188, 0.915732, -0.094685) diff: (0.153535, -0.0794835, 0.09954)
     atomic-forces: 29 (0.0496441, 0.0103345, -0.227225)  target: (-0.09174, 0.106925, -0.2915) diff: (0.141384, -0.0965905, 0.0642751)
     atomic-forces: 30 (-1.87994, 0.441562, -0.252096)  target: (-1.75492, 0.502779, 0.031113) diff: (-0.125015, -0.0612168, -0.283209)
     atomic-forces: 31 (-1.69074, -1.5508, 1.30201)  target: (-1.35508, -1.31019, 1.22751) diff: (-0.335654, -0.240614, 0.074505)
     atomic-forces: 32 (-2.87128, 0.364511, 1.22577)  target: (-2.50182, 0.271432, 1.03511) diff: (-0.369459, 0.0930787, 0.190659)
     atomic-forces: 33 (2.16241, -0.738354, 0.372654)  target: (2.02036, -0.674518, 0.523895) diff: (0.142047, -0.0638356, -0.151241)
     atomic-forces: 34 (-0.574535, -0.234082, 0.35198)  target: (-0.67198, -0.254422, 0.128715) diff: (0.0974452, 0.0203404, 0.223265)
     atomic-forces: 35 (-1.33828, 1.71565, 1.50424)  target: (-1.19507, 1.61509, 1.32042) diff: (-0.143212, 0.100563, 0.183817)
     atomic-forces: 36 (1.96924, -1.31514, 0.517267)  target: (1.91402, -1.01793, 0.528659) diff: (0.0552197, -0.297215, -0.0113922)
     atomic-forces: 37 (-0.678095, -0.0851949, 1.49122)  target: (-0.714164, -0.132991, 1.39159) diff: (0.0360691, 0.0477961, 0.0996313)
     atomic-forces: 38 (-2.01974, -0.789368, 1.41897)  target: (-1.71938, -0.599107, 1.32801) diff: (-0.300356, -0.190261, 0.0909605)
     atomic-forces: 39 (0.0484068, 1.64783, 0.57458)  target: (-0.042961, 1.52572, 0.669766) diff: (0.0913678, 0.122113, -0.0951859)
     atomic-forces: 40 (0.678931, 0.880327, 1.07704)  target: (0.463607, 0.762502, 0.943079) diff: (0.215324, 0.117825, 0.133958)
     atomic-forces: 41 (2.22246, -0.674005, 0.27119)  target: (1.99643, -0.689366, 0.063798) diff: (0.226023, 0.0153613, 0.207392)
     atomic-forces: 42 (-0.129764, -0.184015, 0.966489)  target: (-0.024692, -0.250115, 0.8801) diff: (-0.105072, 0.0660998, 0.0863889)
     atomic-forces: 43 (-0.623665, 1.80061, 0.585897)  target: (-0.232972, 1.5999, 0.439924) diff: (-0.390693, 0.200711, 0.145973)
     atomic-forces: 44 (0.208902, -1.10207, 0.499549)  target: (0.216232, -1.01411, 0.543571) diff: (-0.00732976, -0.0879622, -0.0440217)
     atomic-forces: 45 (-0.628881, 0.264735, 0.430271)  target: (-0.584484, 0.259595, 0.399396) diff: (-0.044397, 0.00514018, 0.030875)
     atomic-forces: 46 (-0.361408, -0.99936, -1.03038)  target: (-0.284072, -0.85408, -1.09876) diff: (-0.0773356, -0.14528, 0.0683798)
     atomic-forces: 47 (0.433016, 0.840292, -0.218725)  target: (0.374979, 0.756087, -0.208226) diff: (0.0580371, 0.0842046, -0.0104995)
     atomic-forces: 48 (0.410597, 0.891811, 0.395657)  target: (0.501972, 0.884018, 0.4173) diff: (-0.091375, 0.00779285, -0.0216426)
     atomic-forces: 49 (0.335643, 0.295475, -1.26436)  target: (0.074075, 0.372961, -1.06183) diff: (0.261568, -0.0774857, -0.202538)
     atomic-forces: 50 (0.170103, 0.508233, 0.668858)  target: (0.107191, 0.422403, 0.705101) diff: (0.0629115, 0.0858297, -0.0362425)
     atomic-forces: 51 (-0.485435, 0.0269555, 0.549586)  target: (-0.534496, 0.068501, 0.474838) diff: (0.0490614, -0.0415455, 0.074748)
     atomic-forces: 52 (0.926316, -0.54435, -0.790109)  target: (0.684857, -0.502631, -0.598979) diff: (0.241459, -0.0417187, -0.19113)
     atomic-forces: 53 (-0.441698, -1.54239, 0.439681)  target: (-0.335455, -1.19117, 0.269303) diff: (-0.106243, -0.351217, 0.170378)
     atomic-forces: 54 (-1.93035, -0.930602, -0.360244)  target: (-1.7183, -0.769044, -0.389769) diff: (-0.212048, -0.161558, 0.0295248)
     atomic-forces: 55 (-0.108074, -1.71112, -2.92139)  target: (-0.129256, -1.52955, -2.45864) diff: (0.0211824, -0.181569, -0.462749)
     atomic-forces: 56 (-2.177, 1.28339, -0.755583)  target: (-1.91692, 1.0932, -0.650947) diff: (-0.26008, 0.190189, -0.104636)
     atomic-forces: 57 (-1.51534, 1.0562, -0.306071)  target: (-1.28912, 0.85003, -0.377394) diff: (-0.226223, 0.206175, 0.0713234)
     atomic-forces: 58 (2.38468, -1.57154, 0.706952)  target: (2.03049, -1.30146, 0.47778) diff: (0.354185, -0.270085, 0.229172)
     atomic-forces: 59 (-0.262169, 0.420027, -0.991396)  target: (-0.330582, 0.276076, -0.903008) diff: (0.0684131, 0.143951, -0.0883884)
     atomic-forces: 60 (-1.92201, -1.17689, -0.623714)  target: (-1.72324, -1.13982, -0.575271) diff: (-0.198774, -0.0370743, -0.048443)
     atomic-forces: 61 (0.507309, -0.92028, -1.7253)  target: (0.489385, -0.869422, -1.59877) diff: (0.0179236, -0.0508578, -0.126534)
     atomic-forces: 62 (-0.124986, -0.945141, 1.92816)  target: (-0.180119, -0.900649, 1.68614) diff: (0.0551328, -0.0444924, 0.24202)
     atomic-forces: 63 (1.15944, -0.740937, -2.42218)  target: (1.08611, -0.824585, -2.06209) diff: (0.0733327, 0.0836483, -0.360089)
     atomic-forces: 64 (1.27137, 0.644383, -0.547523)  target: (1.18019, 0.521239, -0.308835) diff: (0.0911791, 0.123144, -0.238688)
     atomic-forces: 65 (0.273524, 1.0035, -1.6147)  target: (0.154114, 0.83937, -1.47695) diff: (0.11941, 0.164133, -0.137751)
     atomic-forces: 66 (1.8036, 1.038, 1.65858)  target: (1.64548, 0.847531, 1.46806) diff: (0.158124, 0.190473, 0.19052)
     atomic-forces: 67 (0.028289, 0.409472, -1.92944)  target: (-0.011406, 0.376879, -1.73621) diff: (0.039695, 0.0325935, -0.193237)
     atomic-forces: 68 (0.153009, -0.898764, 1.71001)  target: (0.106262, -0.670213, 1.43079) diff: (0.0467474, -0.228551, 0.279227)
     atomic-forces: 69 (0.08551, 0.407608, 0.706086)  target: (0.106696, 0.340049, 0.676529) diff: (-0.021186, 0.0675594, 0.0295574)
     atomic-forces: 70 (-0.0860869, 0.209586, 1.05205)  target: (-0.125001, 0.156052, 0.82852) diff: (0.0389141, 0.0535343, 0.223531)
     atomic-forces: 71 (-2.33061, -0.0968699, -1.42067)  target: (-2.00708, -0.055153, -1.21789) diff: (-0.323528, -0.0417169, -0.202776)
     atomic-forces: 72 (-1.23607, 2.69977, -0.0244702)  target: (-1.30542, 2.37291, -0.155459) diff: (0.0693561, 0.326857, 0.130989)
     atomic-forces: 73 (2.09251, 2.97763, -2.2101)  target: (1.79381, 2.59138, -1.93765) diff: (0.298705, 0.386249, -0.272447)
     atomic-forces: 74 (-2.23847, -0.953425, -1.76127)  target: (-1.96623, -0.826449, -1.48765) diff: (-0.272236, -0.126976, -0.273619)
     atomic-forces: 75 (-0.678319, -0.974071, 0.606683)  target: (-0.730875, -0.969381, 0.503689) diff: (0.0525559, -0.00469011, 0.102994)
     atomic-forces: 76 (1.4248, -2.49019, 1.91552)  target: (1.22408, -2.13222, 1.58662) diff: (0.200722, -0.357961, 0.328906)
     atomic-forces: 77 (-1.24662, 0.443, -0.772756)  target: (-1.30471, 0.332639, -0.701031) diff: (0.0580843, 0.110361, -0.0717252)
     atomic-forces: 78 (0.846379, 1.63132, 0.558447)  target: (0.740173, 1.54121, 0.453129) diff: (0.106206, 0.0901137, 0.105318)
     atomic-forces: 79 (-0.995711, 1.33885, 1.84963)  target: (-0.847887, 1.07187, 1.45568) diff: (-0.147824, 0.266976, 0.393949)
     atomic-forces: 80 (1.34351, 0.436568, -0.395695)  target: (1.34799, 0.341768, -0.215168) diff: (-0.00447781, 0.0948001, -0.180527)
     atomic-forces: 81 (-0.486248, 0.819005, 1.06897)  target: (-0.44312, 0.663473, 1.06992) diff: (-0.0431282, 0.155532, -0.000947199)
     atomic-forces: 82 (1.3108, 0.68448, -0.124697)  target: (1.06901, 0.376298, -0.015265) diff: (0.241785, 0.308182, -0.109432)
     atomic-forces: 83 (-0.104045, 1.95968, 0.253516)  target: (-0.146331, 1.87218, 0.332738) diff: (0.0422859, 0.0875038, -0.0792219)
     atomic-forces: 84 (-1.16864, 0.829958, 0.909319)  target: (-1.06988, 0.901653, 0.73962) diff: (-0.0987588, -0.0716949, 0.169699)
     atomic-forces: 85 (-1.00842, -1.53187, -0.516054)  target: (-0.766248, -1.30894, -0.460887) diff: (-0.242173, -0.222935, -0.0551667)
     atomic-forces: 86 (-0.891971, -0.14651, -0.351618)  target: (-0.718024, -0.096982, -0.401605) diff: (-0.173947, -0.0495276, 0.0499872)
     atomic-forces: 87 (1.38966, -0.442803, 0.310225)  target: (1.38126, -0.366869, 0.093303) diff: (0.00840052, -0.0759344, 0.216922)
     atomic-forces: 88 (1.89033, 0.817753, -0.816377)  target: (1.87382, 0.903548, -0.758545) diff: (0.0165088, -0.0857947, -0.0578323)
     atomic-forces: 89 (0.96693, 0.0869071, 1.34135)  target: (0.790277, 0.10592, 1.24478) diff: (0.176653, -0.0190129, 0.0965789)
     atomic-forces: 90 (-2.13622, -1.13698, -0.832535)  target: (-1.85464, -1.00324, -0.63911) diff: (-0.281574, -0.133739, -0.193425)
     atomic-forces: 91 (1.74172, -1.3064, 0.430629)  target: (1.6959, -0.963274, 0.372276) diff: (0.0458269, -0.343124, 0.0583533)
     atomic-forces: 92 (1.25336, -1.17912, 0.866682)  target: (1.06187, -1.04445, 0.791494) diff: (0.19149, -0.134668, 0.0751878)
     atomic-forces: 93 (0.39959, 0.504873, -0.315677)  target: (0.313743, 0.521639, -0.312079) diff: (0.0858473, -0.0167663, -0.00359836)
     atomic-forces: 94 (1.58481, 1.0495, -0.997401)  target: (1.40466, 0.955267, -0.750843) diff: (0.180148, 0.0942284, -0.246558)
     atomic-forces: 95 (-0.684525, 0.134651, 1.33284)  target: (-0.669564, -0.073209, 1.16097) diff: (-0.0149611, 0.20786, 0.17187)
     atomic-forces: 96 (0.326804, 0.275185, -0.119172)  target: (0.472873, 0.059585, -0.092983) diff: (-0.146069, 0.2156, -0.0261895)
     atomic-forces: 97 (-1.03419, 0.857838, 0.00951099)  target: (-1.09425, 0.650968, -0.124214) diff: (0.06006, 0.20687, 0.133725)
     atomic-forces: 98 (1.40933, -0.98599, -1.73026)  target: (1.11388, -0.90948, -1.39883) diff: (0.295448, -0.0765103, -0.331424)
     atomic-forces: 99 (1.77323, -1.51637, 2.16572)  target: (1.38971, -1.28057, 1.92957) diff: (0.383526, -0.235807, 0.236149)
     atomic-forces: 100 (-1.7113, 0.364374, 1.14588)  target: (-1.48003, 0.182083, 1.03027) diff: (-0.231268, 0.182291, 0.115611)
     atomic-forces: 101 (-0.855296, -0.635964, -1.11559)  target: (-0.592006, -0.622692, -0.968019) diff: (-0.26329, -0.0132722, -0.147575)
     atomic-forces: 102 (0.845323, -2.06702, 0.935478)  target: (0.787133, -1.85672, 0.82249) diff: (0.0581896, -0.210303, 0.112988)
     atomic-forces: 103 (-0.812367, 0.097636, -2.22021)  target: (-0.752716, 0.025574, -2.05485) diff: (-0.0596514, 0.072062, -0.165357)
     atomic-forces: 104 (-0.0742389, -1.2598, 0.756821)  target: (0.027797, -1.01101, 0.725104) diff: (-0.102036, -0.248789, 0.0317174)
     atomic-forces: 105 (-1.59457, -2.28203, 0.672169)  target: (-1.41819, -2.09407, 0.693051) diff: (-0.176381, -0.187958, -0.0208822)
     atomic-forces: 106 (0.293326, 0.137269, -1.83428)  target: (0.374589, 0.223017, -1.6173) diff: (-0.0812629, -0.0857477, -0.216985)
     atomic-forces: 107 (1.13467, 0.698831, -0.0336849)  target: (0.964112, 0.724734, -0.054449) diff: (0.170558, -0.0259034, 0.0207641)

Structure 'structure_2':
   total-energy: -270.864 eV
   atomic-energy: -2.508 eV/atom
   total-volume: 1793.61 A^3
   atomic-volume: 16.6075 A^3/atom
   atomic-forces avg/max: 0.450934 1.70834 eV/A (target: 0.466739 1.75314 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 10.7655 eV/A ); Weighted residual: 2086.11
     atomic-forces: 0 (0.497797, -0.683512, 0.776112)  target: (0.630084, -0.622809, 0.728849) diff: (-0.132287, -0.0607025, 0.0472628)
     atomic-forces: 1 (0.588107, -0.741543, -0.0679633)  target: (0.640591, -0.787624, -0.09865) diff: (-0.0524836, 0.0460807, 0.0306867)
     atomic-forces: 2 (-0.699487, 0.0957667, 0.197245)  target: (-0.751911, 0.083149, 0.131539) diff: (0.0524241, 0.0126177, 0.0657062)
     atomic-forces: 3 (-0.577493, -1.43735, 0.184665)  target: (-0.570729, -1.59257, 0.209121) diff: (-0.00676445, 0.155219, -0.0244559)
     atomic-forces: 4 (0.0949129, -0.122935, 0.245647)  target: (0.217911, -0.147168, 0.173361) diff: (-0.122998, 0.0242333, 0.0722856)
     atomic-forces: 5 (-0.127767, 1.33522, -1.12241)  target: (-0.086634, 1.36029, -1.10939) diff: (-0.0411326, -0.0250708, -0.0130206)
     atomic-forces: 6 (-0.16672, -0.150836, 0.354832)  target: (-0.182034, -0.290549, 0.28695) diff: (0.0153145, 0.139713, 0.0678822)
     atomic-forces: 7 (-0.277857, 0.166535, 0.295151)  target: (-0.267042, 0.192362, 0.273367) diff: (-0.0108146, -0.0258267, 0.021784)
     atomic-forces: 8 (-0.0382654, -0.800094, 1.53995)  target: (-0.07916, -0.747981, 1.44534) diff: (0.0408946, -0.0521133, 0.0946111)
     atomic-forces: 9 (0.151939, 0.471704, -0.534071)  target: (0.211752, 0.470476, -0.477454) diff: (-0.0598134, 0.00122776, -0.0566173)
     atomic-forces: 10 (1.16759, 0.962523, -0.238342)  target: (1.23227, 0.97367, -0.332009) diff: (-0.0646769, -0.0111473, 0.093667)
     atomic-forces: 11 (-0.344226, -0.700489, 0.688108)  target: (-0.320916, -0.76452, 0.7175) diff: (-0.0233102, 0.0640309, -0.0293918)
     atomic-forces: 12 (0.319477, -0.689985, -0.435639)  target: (0.316386, -0.63801, -0.479176) diff: (0.00309062, -0.0519751, 0.0435373)
     atomic-forces: 13 (-0.546925, -0.260689, 0.331339)  target: (-0.592069, -0.124055, 0.35425) diff: (0.0451438, -0.136634, -0.0229108)
     atomic-forces: 14 (-0.0352839, 0.612301, -0.250527)  target: (0.018603, 0.672831, -0.237758) diff: (-0.0538869, -0.0605297, -0.0127689)
     atomic-forces: 15 (0.395121, -0.123766, -0.508304)  target: (0.333593, -0.030191, -0.514402) diff: (0.0615276, -0.0935747, 0.00609755)
     atomic-forces: 16 (-0.346411, 0.00210774, 0.41985)  target: (-0.330763, 0.096019, 0.529589) diff: (-0.0156475, -0.0939113, -0.109739)
     atomic-forces: 17 (0.183421, 0.37466, -0.311731)  target: (0.287193, 0.253719, -0.296107) diff: (-0.103772, 0.120941, -0.0156239)
     atomic-forces: 18 (-0.316811, 0.803731, -0.678279)  target: (-0.34739, 0.78097, -0.778432) diff: (0.0305788, 0.0227612, 0.100153)
     atomic-forces: 19 (0.297308, -1.46571, -0.628673)  target: (0.344027, -1.47458, -0.54681) diff: (-0.0467186, 0.00887173, -0.0818635)
     atomic-forces: 20 (0.602368, -0.320738, -0.260987)  target: (0.631464, -0.410906, -0.280699) diff: (-0.0290957, 0.0901677, 0.0197124)
     atomic-forces: 21 (-1.26403, 0.60511, -0.0804571)  target: (-1.40607, 0.666316, -0.062736) diff: (0.142042, -0.0612062, -0.0177211)
     atomic-forces: 22 (0.410831, -0.326743, 0.184318)  target: (0.403318, -0.478427, 0.294179) diff: (0.0075134, 0.151684, -0.109861)
     atomic-forces: 23 (-0.108126, -0.191829, -0.73429)  target: (-0.02226, -0.214166, -0.719972) diff: (-0.0858662, 0.0223368, -0.0143176)
     atomic-forces: 24 (-0.401537, -0.643884, 0.176308)  target: (-0.444005, -0.591372, 0.126284) diff: (0.042468, -0.0525119, 0.0500244)
     atomic-forces: 25 (1.06023, 0.138144, -0.689787)  target: (0.996995, 0.165276, -0.601261) diff: (0.0632374, -0.0271324, -0.0885261)
     atomic-forces: 26 (0.634664, 0.375757, 0.114682)  target: (0.601305, 0.352579, 0.045452) diff: (0.0333594, 0.023178, 0.0692296)
     atomic-forces: 27 (-0.302412, 0.115211, -0.00677412)  target: (-0.368556, 0.092985, -0.048306) diff: (0.0661435, 0.0222259, 0.0415319)
     atomic-forces: 28 (0.293945, -0.672662, 0.337252)  target: (0.345778, -0.727466, 0.422816) diff: (-0.0518332, 0.0548036, -0.0855641)
     atomic-forces: 29 (1.35144, 0.59156, -0.127769)  target: (1.4279, 0.520652, -0.081459) diff: (-0.0764587, 0.0709083, -0.0463101)
     atomic-forces: 30 (-0.586401, 1.14826, 1.70834)  target: (-0.648005, 1.18971, 1.75314) diff: (0.0616035, -0.041446, -0.0447942)
     atomic-forces: 31 (-0.356839, 0.226606, 1.11991)  target: (-0.401021, 0.315762, 1.23486) diff: (0.0441816, -0.0891564, -0.114951)
     atomic-forces: 32 (-0.455251, -0.0839375, -0.116701)  target: (-0.529508, -0.058514, -0.16359) diff: (0.074257, -0.0254235, 0.0468886)
     atomic-forces: 33 (-0.209696, -0.132674, -0.245265)  target: (-0.337506, -0.195543, -0.248392) diff: (0.12781, 0.0628687, 0.00312685)
     atomic-forces: 34 (0.0668253, 0.522532, 0.16604)  target: (0.066093, 0.432662, 0.145031) diff: (0.00073232, 0.0898698, 0.0210092)
     atomic-forces: 35 (0.622586, 0.560486, -0.73175)  target: (0.537634, 0.676887, -0.850911) diff: (0.0849519, -0.116401, 0.119161)
     atomic-forces: 36 (-0.482531, -0.503146, 0.22118)  target: (-0.564581, -0.527189, 0.196746) diff: (0.0820504, 0.0240429, 0.0244344)
     atomic-forces: 37 (-0.0721059, -0.178785, -0.700419)  target: (-0.160041, -0.186312, -0.66388) diff: (0.0879351, 0.00752662, -0.0365389)
     atomic-forces: 38 (0.273373, 0.325865, 0.160984)  target: (0.353864, 0.285366, 0.1633) diff: (-0.080491, 0.0404994, -0.00231612)
     atomic-forces: 39 (0.113938, 0.319314, 0.170399)  target: (0.08903, 0.31553, 0.230096) diff: (0.0249078, 0.00378428, -0.0596968)
     atomic-forces: 40 (-0.0995625, -1.14223, -0.00366631)  target: (-0.092455, -1.20685, -0.055326) diff: (-0.0071075, 0.0646176, 0.0516597)
     atomic-forces: 41 (-0.0836979, 0.1309, -0.00599778)  target: (-0.098375, 0.209082, 0.057008) diff: (0.0146771, -0.0781821, -0.0630058)
     atomic-forces: 42 (0.240895, -0.588506, -0.0937144)  target: (0.313574, -0.613337, -0.087582) diff: (-0.0726792, 0.0248312, -0.00613238)
     atomic-forces: 43 (1.06278, 0.403986, 0.254757)  target: (1.06337, 0.451967, 0.21401) diff: (-0.000593976, -0.0479812, 0.0407474)
     atomic-forces: 44 (-0.112569, -0.313324, 0.072323)  target: (-0.085018, -0.249277, 0.036546) diff: (-0.0275507, -0.0640473, 0.035777)
     atomic-forces: 45 (-0.335709, 0.363449, -0.190453)  target: (-0.335547, 0.307163, -0.112706) diff: (-0.000162394, 0.0562856, -0.0777467)
     atomic-forces: 46 (-0.406926, -0.00977895, -0.493576)  target: (-0.346677, -0.014564, -0.556797) diff: (-0.0602486, 0.00478505, 0.0632214)
     atomic-forces: 47 (-0.794972, -0.17478, -0.203314)  target: (-0.792046, -0.126718, -0.173939) diff: (-0.00292594, -0.048062, -0.0293746)
     atomic-forces: 48 (1.23478, 0.498559, 0.00334782)  target: (1.25433, 0.553094, 0.072941) diff: (-0.0195573, -0.054535, -0.0695932)
     atomic-forces: 49 (0.0857856, -0.320364, 0.349404)  target: (0.032615, -0.231533, 0.45338) diff: (0.0531706, -0.0888312, -0.103976)
     atomic-forces: 50 (-0.380705, 0.0763447, 0.190656)  target: (-0.528004, 0.065467, 0.224142) diff: (0.147299, 0.0108777, -0.0334861)
     atomic-forces: 51 (0.452801, -0.836028, -0.865557)  target: (0.448347, -0.766179, -0.919969) diff: (0.00445377, -0.0698487, 0.0544116)
     atomic-forces: 52 (-0.189137, 0.0166936, -0.566181)  target: (-0.254519, 0.086965, -0.530681) diff: (0.065382, -0.0702714, -0.0354996)
     atomic-forces: 53 (0.243932, -0.739869, -0.706094)  target: (0.336445, -0.891668, -0.698454) diff: (-0.0925129, 0.151799, -0.00763954)
     atomic-forces: 54 (-0.299512, 0.0811424, 0.623466)  target: (-0.329582, 0.138456, 0.646138) diff: (0.0300704, -0.0573136, -0.0226722)
     atomic-forces: 55 (0.251178, -0.499637, 0.490363)  target: (0.215581, -0.546858, 0.537659) diff: (0.0355966, 0.0472213, -0.0472961)
     atomic-forces: 56 (-0.0885285, 0.191728, -1.00699)  target: (-0.036349, 0.212365, -0.944678) diff: (-0.0521795, -0.0206366, -0.062307)
     atomic-forces: 57 (0.238835, 0.0490751, -0.332301)  target: (0.341997, 0.065446, -0.292194) diff: (-0.103162, -0.0163709, -0.0401065)
     atomic-forces: 58 (0.126313, 0.194064, 0.672684)  target: (0.040851, 0.191335, 0.736115) diff: (0.0854624, 0.00272875, -0.0634315)
     atomic-forces: 59 (-0.36487, -0.0626977, 0.146077)  target: (-0.390993, -0.050429, 0.188808) diff: (0.0261233, -0.0122687, -0.0427312)
     atomic-forces: 60 (-0.664778, 0.911454, 0.0104857)  target: (-0.678137, 0.934005, -0.048006) diff: (0.013359, -0.0225505, 0.0584917)
     atomic-forces: 61 (0.811451, -0.563844, -0.025227)  target: (0.751074, -0.561169, 0.043909) diff: (0.0603766, -0.00267548, -0.069136)
     atomic-forces: 62 (-0.394214, 0.538631, 0.130424)  target: (-0.365697, 0.564533, 0.050928) diff: (-0.0285173, -0.0259016, 0.0794955)
     atomic-forces: 63 (-0.24867, -0.100071, 0.131859)  target: (-0.226135, -0.185695, 0.15893) diff: (-0.0225351, 0.0856241, -0.0270713)
     atomic-forces: 64 (0.097128, -0.343979, -1.13932)  target: (0.142156, -0.286004, -1.22407) diff: (-0.045028, -0.0579747, 0.0847537)
     atomic-forces: 65 (-0.374797, 1.20297, -0.0980035)  target: (-0.473986, 1.29205, -0.040709) diff: (0.0991893, -0.0890842, -0.0572945)
     atomic-forces: 66 (-0.0870803, -0.268701, 0.166849)  target: (-0.029147, -0.250489, 0.140228) diff: (-0.0579333, -0.018212, 0.0266206)
     atomic-forces: 67 (-0.328039, 0.244506, -0.542444)  target: (-0.333754, 0.308196, -0.571048) diff: (0.0057154, -0.0636896, 0.0286035)
     atomic-forces: 68 (-0.627124, -0.802091, 1.04318)  target: (-0.631103, -0.844341, 1.11391) diff: (0.00397923, 0.0422498, -0.0707359)
     atomic-forces: 69 (-0.387023, 0.392015, -0.188556)  target: (-0.450767, 0.388565, -0.268826) diff: (0.0637438, 0.00344969, 0.0802701)
     atomic-forces: 70 (-0.233574, -0.611127, -0.1008)  target: (-0.178335, -0.688122, -0.189286) diff: (-0.0552386, 0.076995, 0.0884856)
     atomic-forces: 71 (1.04816, 0.880122, 0.317895)  target: (1.10016, 0.955331, 0.343681) diff: (-0.0519971, -0.0752086, -0.0257856)
     atomic-forces: 72 (-0.102363, 0.278478, 0.69191)  target: (0.015977, 0.296599, 0.782311) diff: (-0.11834, -0.0181213, -0.0904015)
     atomic-forces: 73 (0.219323, -0.538326, 0.0560636)  target: (0.258787, -0.690808, 0.15712) diff: (-0.0394641, 0.152482, -0.101056)
     atomic-forces: 74 (-0.650436, 1.65069, 1.33025)  target: (-0.654881, 1.71795, 1.3831) diff: (0.00444528, -0.0672593, -0.052849)
     atomic-forces: 75 (-0.356999, 0.551213, 0.285429)  target: (-0.373965, 0.528282, 0.308957) diff: (0.0169662, 0.0229309, -0.0235284)
     atomic-forces: 76 (-0.482366, -0.233013, -0.161201)  target: (-0.497009, -0.225012, -0.243454) diff: (0.0146428, -0.00800077, 0.0822533)
     atomic-forces: 77 (0.70904, 0.404306, -1.18687)  target: (0.718881, 0.457056, -1.20701) diff: (-0.0098414, -0.0527504, 0.0201395)
     atomic-forces: 78 (-0.473954, -0.358842, 0.425284)  target: (-0.489079, -0.340934, 0.365246) diff: (0.0151252, -0.0179085, 0.060038)
     atomic-forces: 79 (0.105672, 0.982373, -0.525909)  target: (0.084378, 1.06986, -0.6289) diff: (0.0212938, -0.0874838, 0.102991)
     atomic-forces: 80 (0.0263115, -0.503127, -0.360423)  target: (0.034077, -0.47952, -0.40464) diff: (-0.0077655, -0.0236068, 0.0442168)
     atomic-forces: 81 (0.211665, 0.813135, 0.225737)  target: (0.185219, 0.837841, 0.311139) diff: (0.0264458, -0.0247055, -0.0854024)
     atomic-forces: 82 (-0.0687127, 0.393013, 0.228818)  target: (-0.149888, 0.453817, 0.114084) diff: (0.0811753, -0.0608043, 0.114734)
     atomic-forces: 83 (0.162321, -0.604046, -0.318825)  target: (0.150195, -0.58087, -0.205219) diff: (0.0121261, -0.0231763, -0.113606)
     atomic-forces: 84 (-0.0782295, -0.439108, 0.0195089)  target: (-0.196482, -0.544319, -0.007233) diff: (0.118252, 0.105211, 0.0267419)
     atomic-forces: 85 (0.969376, 0.0226189, 0.419628)  target: (0.96331, 0.086255, 0.496226) diff: (0.00606629, -0.0636361, -0.0765976)
     atomic-forces: 86 (-0.361001, 0.480802, 0.724394)  target: (-0.332294, 0.485216, 0.724922) diff: (-0.0287071, -0.00441408, -0.000528198)
     atomic-forces: 87 (0.0565028, 0.238427, 0.0187285)  target: (0.080432, 0.242974, -0.01264) diff: (-0.0239292, -0.00454652, 0.0313685)
     atomic-forces: 88 (0.0853806, -0.165023, -1.09978)  target: (0.006962, -0.245963, -1.1721) diff: (0.0784186, 0.0809399, 0.0723194)
     atomic-forces: 89 (-0.805923, -0.78804, -0.174185)  target: (-0.866588, -0.86346, -0.162797) diff: (0.0606647, 0.0754198, -0.0113885)
     atomic-forces: 90 (0.640991, -0.0107913, 0.424735)  target: (0.706586, -0.028744, 0.381916) diff: (-0.0655954, 0.0179527, 0.0428194)
     atomic-forces: 91 (0.665492, -0.760638, 0.0296189)  target: (0.64821, -0.833539, -0.057267) diff: (0.0172818, 0.0729008, 0.0868859)
     atomic-forces: 92 (-1.16373, -0.155779, -1.03273)  target: (-1.20459, -0.158536, -0.970118) diff: (0.0408623, 0.00275665, -0.0626094)
     atomic-forces: 93 (-0.56525, 0.709016, -0.720676)  target: (-0.471273, 0.686972, -0.793591) diff: (-0.0939768, 0.0220435, 0.0729147)
     atomic-forces: 94 (1.19062, -0.435454, 1.06952)  target: (1.2011, -0.494386, 1.04895) diff: (-0.0104824, 0.0589325, 0.0205699)
     atomic-forces: 95 (-0.0930172, -0.357387, 0.0468861)  target: (-0.035284, -0.317928, 0.085108) diff: (-0.0577332, -0.039459, -0.0382219)
     atomic-forces: 96 (-0.950435, 0.773311, 1.30163)  target: (-0.790698, 0.727586, 1.38368) diff: (-0.159737, 0.0457246, -0.082049)
     atomic-forces: 97 (0.464313, 0.628607, 0.199237)  target: (0.47149, 0.681486, 0.257711) diff: (-0.00717697, -0.0528787, -0.0584744)
     atomic-forces: 98 (0.110391, -1.26372, -0.686774)  target: (0.109082, -1.35444, -0.656377) diff: (0.0013088, 0.0907182, -0.0303973)
     atomic-forces: 99 (0.0839321, -0.351069, -0.74948)  target: (0.076851, -0.436972, -0.727124) diff: (0.00708107, 0.0859026, -0.0223565)
     atomic-forces: 100 (-1.24865, 0.197715, 0.304557)  target: (-1.23657, 0.184348, 0.218287) diff: (-0.0120803, 0.0133671, 0.0862705)
     atomic-forces: 101 (0.108841, 0.764271, -0.259538)  target: (0.032824, 0.859471, -0.323177) diff: (0.0760168, -0.0952001, 0.063639)
     atomic-forces: 102 (-0.233284, -0.843704, 0.0341914)  target: (-0.215663, -0.892009, -0.016831) diff: (-0.0176212, 0.0483047, 0.0510224)
     atomic-forces: 103 (-0.39218, 1.62906, 0.870565)  target: (-0.355378, 1.66206, 0.856365) diff: (-0.0368019, -0.0329999, 0.0141998)
     atomic-forces: 104 (0.282277, -0.347318, 0.536176)  target: (0.37346, -0.27922, 0.478531) diff: (-0.0911832, -0.0680984, 0.0576451)
     atomic-forces: 105 (0.0499751, -0.753293, 0.00147358)  target: (0.072988, -0.828756, 0.03102) diff: (-0.0230129, 0.0754628, -0.0295464)
     atomic-forces: 106 (0.758841, -0.427011, 0.622649)  target: (0.819554, -0.456144, 0.636032) diff: (-0.0607133, 0.0291331, -0.0133833)
     atomic-forces: 107 (0.323015, 0.49796, -1.55436)  target: (0.199557, 0.576569, -1.60559) diff: (0.123458, -0.0786086, 0.0512288)

Structure 'structure_3':
   total-energy: -241.47 eV
   atomic-energy: -2.23583 eV/atom
   total-volume: 2387.3 A^3
   atomic-volume: 22.1046 A^3/atom
   atomic-forces avg/max: 0.282736 1.66669 eV/A (target: 0.333617 1.78004 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 23.5431 eV/A ); Weighted residual: 9977.03
     atomic-forces: 0 (0.0145326, 0.0888655, -0.719039)  target: (0.174586, 0.131269, -0.794187) diff: (-0.160053, -0.0424035, 0.0751482)
     atomic-forces: 1 (-0.271739, -0.249644, 0.0494911)  target: (-0.355556, -0.29097, 0.080335) diff: (0.0838172, 0.0413258, -0.0308439)
     atomic-forces: 2 (0.0468335, 0.344988, -0.776589)  target: (0.268327, 0.393229, -0.798734) diff: (-0.221493, -0.0482411, 0.0221454)
     atomic-forces: 3 (0.147772, 0.298979, -0.297173)  target: (0.287796, 0.232542, -0.346475) diff: (-0.140024, 0.0664373, 0.0493023)
     atomic-forces: 4 (-0.230247, -0.217895, 0.137473)  target: (-0.321891, -0.116506, 0.18881) diff: (0.0916435, -0.101389, -0.0513375)
     atomic-forces: 5 (0.393924, 0.379658, 0.117071)  target: (0.326311, 0.633726, 0.194172) diff: (0.067613, -0.254068, -0.0771005)
     atomic-forces: 6 (-0.2177, -0.0534291, 0.0625961)  target: (-0.405374, -0.129892, 0.224107) diff: (0.187674, 0.0764629, -0.161511)
     atomic-forces: 7 (-0.672095, -0.204839, -0.0856556)  target: (-0.584935, -0.429087, -0.096009) diff: (-0.0871597, 0.224248, 0.0103534)
     atomic-forces: 8 (0.0855537, 0.323258, -0.145098)  target: (0.152526, 0.293833, -0.287683) diff: (-0.0669723, 0.0294249, 0.142585)
     atomic-forces: 9 (-0.332201, 0.460848, 0.123117)  target: (-0.338906, 0.345224, 0.072043) diff: (0.00670493, 0.115624, 0.0510742)
     atomic-forces: 10 (0.216598, -0.395727, 0.135387)  target: (0.105717, -0.351579, 0.014173) diff: (0.110881, -0.044148, 0.121214)
     atomic-forces: 11 (-0.226895, 0.913932, 0.454988)  target: (-0.484056, 1.07222, 0.460004) diff: (0.257161, -0.158286, -0.00501617)
     atomic-forces: 12 (0.000823062, 0.0892689, 0.00111846)  target: (-0.35389, 0.085672, -0.029897) diff: (0.354713, 0.00359685, 0.0310155)
     atomic-forces: 13 (-0.204615, -0.370027, 0.263245)  target: (-0.450408, -0.511827, 0.249574) diff: (0.245793, 0.1418, 0.0136707)
     atomic-forces: 14 (0.0152022, 0.124362, 0.0886175)  target: (-0.155753, 0.205578, 0.124993) diff: (0.170955, -0.0812159, -0.0363755)
     atomic-forces: 15 (0.647451, 0.124773, -0.365551)  target: (0.597388, 0.234688, -0.60219) diff: (0.0500631, -0.109915, 0.236639)
     atomic-forces: 16 (0.27962, 0.041778, -0.0465886)  target: (0.201738, -0.047449, -0.131419) diff: (0.0778825, 0.089227, 0.0848304)
     atomic-forces: 17 (-0.0151452, 0.104891, -0.247274)  target: (-0.163916, -0.007909, -0.219001) diff: (0.148771, 0.1128, -0.0282734)
     atomic-forces: 18 (-0.325894, 0.0119232, 0.23377)  target: (-0.467533, 0.01993, 0.361257) diff: (0.141639, -0.00800675, -0.127487)
     atomic-forces: 19 (-0.556504, 0.006291, 0.182484)  target: (-0.588163, 0.132207, 0.265229) diff: (0.031659, -0.125916, -0.0827453)
     atomic-forces: 20 (0.23026, 0.116155, 0.0197622)  target: (0.033802, 0.043716, -0.037376) diff: (0.196458, 0.072439, 0.0571382)
     atomic-forces: 21 (0.142259, 0.0262459, -0.113258)  target: (0.059143, 0.177032, -0.056581) diff: (0.0831156, -0.150786, -0.0566769)
     atomic-forces: 22 (0.121415, -0.461805, 0.333914)  target: (0.208264, -0.442591, 0.426077) diff: (-0.0868487, -0.019214, -0.0921635)
     atomic-forces: 23 (-0.082157, 0.367003, -0.319761)  target: (-0.162648, 0.594196, -0.288403) diff: (0.080491, -0.227193, -0.0313576)
     atomic-forces: 24 (0.215178, 0.0507534, -0.0804962)  target: (0.081203, -0.013764, -0.133063) diff: (0.133975, 0.0645174, 0.0525668)
     atomic-forces: 25 (0.140383, -0.535507, 0.64816)  target: (0.17966, -0.590753, 0.580301) diff: (-0.0392767, 0.0552461, 0.067859)
     atomic-forces: 26 (0.239342, -0.0955593, 0.11987)  target: (0.412894, -0.215752, 0.184282) diff: (-0.173552, 0.120193, -0.0644121)
     atomic-forces: 27 (-0.0400514, 0.212952, 0.314446)  target: (-0.10681, 0.465461, 0.344433) diff: (0.0667586, -0.252509, -0.029987)
     atomic-forces: 28 (0.10692, -0.391988, 0.0888055)  target: (0.214985, -0.450076, 0.086678) diff: (-0.108065, 0.0580876, 0.0021275)
     atomic-forces: 29 (-0.809905, -0.203466, 0.180283)  target: (-0.745773, -0.144516, 0.314964) diff: (-0.0641318, -0.0589504, -0.134681)
     atomic-forces: 30 (-0.390447, 0.585807, 0.145393)  target: (-0.332579, 0.629959, 0.241796) diff: (-0.057868, -0.0441522, -0.0964031)
     atomic-forces: 31 (0.442371, -0.593911, -0.779233)  target: (0.579006, -0.619174, -0.859144) diff: (-0.136635, 0.0252633, 0.0799108)
     atomic-forces: 32 (-0.0366038, -0.127026, -0.0197751)  target: (-0.045537, -0.221248, -0.129276) diff: (0.00893315, 0.0942224, 0.109501)
     atomic-forces: 33 (0.0165102, -0.0705885, 0.33356)  target: (-0.078377, -0.147852, 0.278636) diff: (0.0948872, 0.0772635, 0.0549241)
     atomic-forces: 34 (0.240516, -0.662725, 0.0366712)  target: (0.206687, -0.731234, 0.0194) diff: (0.0338286, 0.0685091, 0.0172712)
     atomic-forces: 35 (-0.337819, 0.201862, 0.323823)  target: (-0.389984, 0.323361, 0.415863) diff: (0.0521649, -0.121499, -0.0920396)
     atomic-forces: 36 (0.0275032, 0.674424, -0.178448)  target: (-0.216404, 0.930136, -0.154386) diff: (0.243907, -0.255712, -0.0240622)
     atomic-forces: 37 (-0.0176655, 0.0603891, -0.382125)  target: (0.108352, -0.07751, -0.42456) diff: (-0.126017, 0.137899, 0.0424354)
     atomic-forces: 38 (-0.188997, -0.217398, -0.177968)  target: (0.023278, -0.363682, -0.288097) diff: (-0.212275, 0.146284, 0.110129)
     atomic-forces: 39 (-0.515453, -0.592859, 0.177884)  target: (-0.453134, -0.528422, 0.009697) diff: (-0.0623193, -0.0644372, 0.168187)
     atomic-forces: 40 (-0.0937719, 0.532688, -0.256089)  target: (-0.342157, 0.696116, -0.301097) diff: (0.248385, -0.163428, 0.0450079)
     atomic-forces: 41 (-0.0606901, 0.263667, -0.906432)  target: (0.066451, 0.228322, -0.832494) diff: (-0.127141, 0.0353446, -0.0739382)
     atomic-forces: 42 (-0.10618, 0.0693204, 0.173737)  target: (-0.309488, -0.112553, -0.011517) diff: (0.203308, 0.181873, 0.185254)
     atomic-forces: 43 (0.526436, -0.962208, -0.651508)  target: (0.650094, -0.997987, -0.620191) diff: (-0.123658, 0.0357791, -0.0313174)
     atomic-forces: 44 (0.865001, -0.742276, 0.853844)  target: (1.07316, -0.724437, 0.925215) diff: (-0.208158, -0.0178388, -0.071371)
     atomic-forces: 45 (-0.151245, -0.194683, -0.252703)  target: (-0.081425, -0.133432, -0.372568) diff: (-0.0698199, -0.0612512, 0.119865)
     atomic-forces: 46 (0.0782898, 0.124775, 0.143084)  target: (0.302776, 0.085041, -0.04316) diff: (-0.224486, 0.0397339, 0.186244)
     atomic-forces: 47 (-0.0155092, -0.215746, -0.148491)  target: (-0.090556, -0.300839, -0.004431) diff: (0.0750468, 0.0850926, -0.14406)
     atomic-forces: 48 (-0.163196, 0.112698, -0.0870352)  target: (0.092167, 0.124675, 0.034312) diff: (-0.255363, -0.0119774, -0.121347)
     atomic-forces: 49 (-0.364484, 0.707573, -0.585896)  target: (-0.345195, 0.841032, -0.721721) diff: (-0.0192893, -0.133459, 0.135825)
     atomic-forces: 50 (0.283825, -0.147449, -0.414321)  target: (0.368501, -0.050277, -0.615359) diff: (-0.0846763, -0.0971717, 0.201038)
     atomic-forces: 51 (0.132534, 0.242213, -0.0322813)  target: (0.055164, -0.189338, -0.195583) diff: (0.0773702, 0.431551, 0.163302)
     atomic-forces: 52 (-0.0154157, 0.553403, 1.66669)  target: (-0.075749, 0.527121, 1.78004) diff: (0.0603333, 0.0262817, -0.113353)
     atomic-forces: 53 (0.370051, -0.749704, 0.235175)  target: (0.541898, -0.711409, 0.181834) diff: (-0.171847, -0.0382949, 0.0533412)
     atomic-forces: 54 (0.412508, -0.0386387, 0.0342212)  target: (0.553274, -0.171524, 0.078761) diff: (-0.140766, 0.132885, -0.0445398)
     atomic-forces: 55 (0.376132, -0.230654, -0.481553)  target: (0.537308, -0.058415, -0.590706) diff: (-0.161176, -0.172239, 0.109153)
     atomic-forces: 56 (-0.661493, -0.219053, -0.282143)  target: (-0.905617, -0.309243, -0.441214) diff: (0.244124, 0.09019, 0.159071)
     atomic-forces: 57 (-0.161206, -0.155783, 0.0169075)  target: (0.084742, -0.103062, 0.106557) diff: (-0.245948, -0.0527214, -0.0896495)
     atomic-forces: 58 (-0.724054, -0.401336, -0.249464)  target: (-0.92762, -0.391232, -0.221772) diff: (0.203566, -0.0101043, -0.0276917)
     atomic-forces: 59 (-0.0149306, 0.601935, 0.692321)  target: (0.135257, 0.546389, 0.796241) diff: (-0.150188, 0.0555457, -0.10392)
     atomic-forces: 60 (-0.373069, -0.219205, -0.221115)  target: (-0.571838, -0.265444, -0.37153) diff: (0.198769, 0.046239, 0.150415)
     atomic-forces: 61 (0.17388, -0.691794, 0.298605)  target: (0.065378, -0.672956, 0.305579) diff: (0.108502, -0.0188375, -0.00697358)
     atomic-forces: 62 (0.513956, 0.0685804, -0.167497)  target: (0.653506, 0.134464, 0.250056) diff: (-0.13955, -0.0658836, -0.417553)
     atomic-forces: 63 (0.0531744, -0.054733, -0.178738)  target: (0.209055, 0.245389, -0.357882) diff: (-0.155881, -0.300122, 0.179144)
     atomic-forces: 64 (-0.119687, 0.403531, -0.0174927)  target: (-0.021169, 0.419954, 0.141328) diff: (-0.0985184, -0.016423, -0.158821)
     atomic-forces: 65 (0.325184, -0.327824, 0.285984)  target: (0.507247, -0.513109, 0.197859) diff: (-0.182063, 0.185285, 0.0881253)
     atomic-forces: 66 (0.297219, -0.0747096, 0.141667)  target: (0.448518, -0.260137, -0.169269) diff: (-0.151299, 0.185427, 0.310936)
     atomic-forces: 67 (0.350186, -0.278525, -0.283509)  target: (0.67528, -0.450243, -0.021475) diff: (-0.325094, 0.171718, -0.262034)
     atomic-forces: 68 (0.115152, -0.32597, 0.238087)  target: (0.112356, -0.336715, 0.116801) diff: (0.00279642, 0.0107449, 0.121286)
     atomic-forces: 69 (0.0730434, -0.100348, -0.0534872)  target: (0.145666, -0.004965, -0.135162) diff: (-0.0726226, -0.0953834, 0.0816748)
     atomic-forces: 70 (-0.175201, 0.16296, -0.272298)  target: (-0.263145, 0.11027, -0.096861) diff: (0.0879435, 0.0526901, -0.175437)
     atomic-forces: 71 (0.0210055, 0.0528231, 0.0140852)  target: (0.172302, 0.154168, 0.16949) diff: (-0.151297, -0.101345, -0.155405)
     atomic-forces: 72 (-0.0661771, 1.14843, 1.06734)  target: (-0.332318, 1.35523, 1.13993) diff: (0.266141, -0.206806, -0.0725835)
     atomic-forces: 73 (0.207983, -0.230495, 0.402684)  target: (0.212875, -0.338335, 0.479521) diff: (-0.00489183, 0.10784, -0.076837)
     atomic-forces: 74 (-0.286575, -0.739498, 0.856358)  target: (-0.357274, -0.732232, 0.944657) diff: (0.0706988, -0.00726574, -0.0882985)
     atomic-forces: 75 (0.551121, 0.495912, -1.02521)  target: (0.639521, 0.568852, -1.1035) diff: (-0.0884003, -0.0729404, 0.0782963)
     atomic-forces: 76 (0.122083, 0.042746, 0.0281338)  target: (0.177126, -0.068008, -0.078443) diff: (-0.0550426, 0.110754, 0.106577)
     atomic-forces: 77 (0.0557678, -0.097791, -0.0167888)  target: (0.221226, 0.058974, 0.070614) diff: (-0.165458, -0.156765, -0.0874028)
     atomic-forces: 78 (0.174718, -0.150705, 0.136397)  target: (0.1484, 0.072558, 0.161687) diff: (0.0263182, -0.223263, -0.0252896)
     atomic-forces: 79 (-0.363159, 0.108785, -0.136183)  target: (-0.269329, 0.1238, -0.16851) diff: (-0.0938302, -0.0150151, 0.0323272)
     atomic-forces: 80 (-0.0086126, 0.531327, 0.172743)  target: (-0.04962, 0.422682, 0.213724) diff: (0.0410074, 0.108645, -0.0409813)
     atomic-forces: 81 (-0.00629472, -0.599671, 0.292526)  target: (-0.037681, -0.893941, 0.527412) diff: (0.0313863, 0.29427, -0.234886)
     atomic-forces: 82 (-0.500598, 0.433734, 0.255638)  target: (-0.336622, 0.691403, 0.088072) diff: (-0.163976, -0.257669, 0.167566)
     atomic-forces: 83 (-0.0619283, -0.252582, 0.0265185)  target: (0.071145, -0.43478, -0.084969) diff: (-0.133073, 0.182198, 0.111487)
     atomic-forces: 84 (0.492513, 0.508494, -0.154589)  target: (0.556286, 0.698769, 0.067986) diff: (-0.063773, -0.190275, -0.222575)
     atomic-forces: 85 (-0.14974, -1.12759, 0.0688619)  target: (-0.29399, -1.3449, -0.024504) diff: (0.14425, 0.217311, 0.0933659)
     atomic-forces: 86 (-0.232525, 0.369083, 0.428309)  target: (-0.096691, 0.361917, 0.453838) diff: (-0.135834, 0.00716624, -0.0255295)
     atomic-forces: 87 (-0.191055, 0.114005, -0.311311)  target: (-0.12642, 0.058669, -0.343821) diff: (-0.0646354, 0.0553364, 0.0325096)
     atomic-forces: 88 (-0.198295, 0.44718, -0.155137)  target: (-0.25556, 0.34455, -0.082946) diff: (0.0572651, 0.10263, -0.0721915)
     atomic-forces: 89 (-0.0990841, -0.267388, -0.311149)  target: (0.005, -0.224069, -0.118773) diff: (-0.104084, -0.0433187, -0.192376)
     atomic-forces: 90 (0.0133596, -0.0123533, -0.0360071)  target: (0.05258, -0.034447, -0.290685) diff: (-0.0392204, 0.0220937, 0.254678)
     atomic-forces: 91 (0.549259, 0.364049, 0.239807)  target: (0.649997, 0.422734, 0.337386) diff: (-0.100738, -0.0586854, -0.0975792)
     atomic-forces: 92 (0.0384741, 0.316389, -0.364897)  target: (0.041069, 0.377757, -0.511916) diff: (-0.00259486, -0.061368, 0.147019)
     atomic-forces: 93 (0.909705, 0.529065, 0.571379)  target: (0.81086, 0.489116, 0.604869) diff: (0.0988449, 0.0399486, -0.0334904)
     atomic-forces: 94 (-0.0804373, 0.190613, 0.0618748)  target: (0.006023, 0.168888, 0.268677) diff: (-0.0864603, 0.0217251, -0.206802)
     atomic-forces: 95 (-0.136456, -0.0675365, 0.198377)  target: (0.002429, -0.138103, 0.198736) diff: (-0.138885, 0.0705665, -0.000359158)
     atomic-forces: 96 (-1.19536, -0.0395256, -0.450395)  target: (-1.22385, 0.082858, -0.455377) diff: (0.0284963, -0.122384, 0.00498236)
     atomic-forces: 97 (-0.32217, -0.0893516, -0.184866)  target: (-0.673309, -0.215347, -0.1992) diff: (0.351139, 0.125995, 0.0143335)
     atomic-forces: 98 (0.981665, 0.380763, 0.714922)  target: (0.931842, 0.406538, 0.677809) diff: (0.0498232, -0.0257753, 0.0371134)
     atomic-forces: 99 (0.0701471, -0.641325, 0.0555846)  target: (0.193998, -0.646762, 0.042783) diff: (-0.123851, 0.00543746, 0.0128016)
     atomic-forces: 100 (0.0555141, 0.63384, 0.195249)  target: (-0.105746, 1.03825, 0.430883) diff: (0.16126, -0.404407, -0.235634)
     atomic-forces: 101 (-0.193841, -0.43957, -0.317929)  target: (-0.354845, -0.58193, -0.390469) diff: (0.161004, 0.14236, 0.0725404)
     atomic-forces: 102 (-0.0100164, 0.135345, 0.0493186)  target: (0.062529, 0.013908, 0.085025) diff: (-0.0725454, 0.121437, -0.0357064)
     atomic-forces: 103 (-0.210253, 0.00742186, -0.477377)  target: (-0.597913, -0.013066, -0.405767) diff: (0.38766, 0.0204879, -0.0716102)
     atomic-forces: 104 (0.0492964, 0.30629, -0.191056)  target: (-0.092031, 0.371993, -0.393809) diff: (0.141327, -0.0657031, 0.202753)
     atomic-forces: 105 (-0.71498, -0.147525, -0.862564)  target: (-0.966542, -0.022977, -0.817173) diff: (0.251562, -0.124548, -0.045391)
     atomic-forces: 106 (0.128649, -0.107056, 0.330066)  target: (0.112135, -0.068345, 0.536236) diff: (0.0165139, -0.0387115, -0.20617)
     atomic-forces: 107 (0.561023, 0.015955, -0.246888)  target: (0.743328, -0.240406, -0.282273) diff: (-0.182305, 0.256361, 0.0353846)

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