Fitting a simple embedded atom method (EAM) potential for Al

Using the prepare_configurations_for_force_matching.py script that can be found in the utility_scripts directory, POSCAR files containing forces were generated from the .traj files in the additional_data directory. The embedded atom method (EAM) potential format used here is a special case of the Tersoff potential with a purely repulsive pair potential

\[V(r) = A \exp(-\lambda r),\]

the embedding function

\[F(\rho) = -D \exp(-\rho),\]

and the electron density

\[\rho(r) = \exp(-2\mu r).\]

The four parameters are fitted to 108 atom face-centered cubic (FCC) configurations at the equilibrium lattice parameter as well as 10% compression and expansion. Also included in the fit is the Al bulk modulus and the FCC lattice parameter.

Location

examples/fitting_EAM_potential

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>
    <BFGS conv-threshold="1e-10" max-iter="200" />
  </fitting>

  <atom-types>
    <species mass='26.981' atomic-number='13'>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 potential' 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>
  <export-eam-file>Al.eam.fs</export-eam-file>
  <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/>
        <lambda/>
      </fit-dof>
      <screening>
        <user-function id='V_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/>
      </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/>
      </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>
    <properties>
      <lattice-parameter fit='true' target='4.032' relative-weight='3'/>
      <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
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  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
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  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-aeaf9d7
Reading job file main.xml
-------------------------------------------------------
Parsing input file(s)
-------------------------------------------------------
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 500
   Al potential[EAM].V[user-function].lambda: 2.73
   Al potential[EAM].rho[user-function].twomu: 1.14
   Al potential[EAM].F[user-function].D: 8
-------------------------------------------------------
-------------------------------------------------------
Number of properties being fitted: 6
-------------------------------------------------------
  iter= 1 residual= 232595 grad= 1.19392e+06
  iter= 2 residual= 1.06995e+07 grad= 4.96544e+07
  iter= 3 residual= 41404.6 grad= 171752
  iter= 4 residual= 41404.6 grad= 171752
  iter= 5 residual= 41498.3 grad= 195504
  iter= 6 residual= 39666.7 grad= 21806.4
  iter= 7 residual= 39666.7 grad= 21806.4
  iter= 8 residual= 39612.8 grad= 20960.8
  iter= 9 residual= 39418.5 grad= 18969.9
  iter= 10 residual= 39418.5 grad= 18969.9
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 500
   Al potential[EAM].V[user-function].lambda: 2.47514
   Al potential[EAM].rho[user-function].twomu: 1.11963
   Al potential[EAM].F[user-function].D: 7.9969
-------------------------------------------------------
  iter= 11 residual= 38945.2 grad= 7116.49
  iter= 12 residual= 38945.2 grad= 7116.49
  iter= 13 residual= 38917 grad= 2738.09
  iter= 14 residual= 38917 grad= 2738.09
  iter= 15 residual= 38872.5 grad= 7286.64
  iter= 16 residual= 38872.5 grad= 7286.64
  iter= 17 residual= 38758.9 grad= 16392.8
  iter= 18 residual= 38758.9 grad= 16392.8
  iter= 19 residual= 38378.8 grad= 54244.9
  iter= 20 residual= 38378.8 grad= 54244.9
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 500
   Al potential[EAM].V[user-function].lambda: 2.47415
   Al potential[EAM].rho[user-function].twomu: 1.14034
   Al potential[EAM].F[user-function].D: 8.4133
-------------------------------------------------------
  iter= 21 residual= 38032.2 grad= 55751.3
  iter= 22 residual= 37000.2 grad= 58992.4
  iter= 23 residual= 37000.2 grad= 58992.4
  iter= 24 residual= 34562.4 grad= 42097.1
  iter= 25 residual= 34562.4 grad= 42097.1
  iter= 26 residual= 32406.9 grad= 41446.5
  iter= 27 residual= 32406.9 grad= 41446.5
  iter= 28 residual= 31425.3 grad= 35113.5
  iter= 29 residual= 31425.3 grad= 35113.5
  iter= 30 residual= 31565.2 grad= 176379
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 499.986
   Al potential[EAM].V[user-function].lambda: 2.37166
   Al potential[EAM].rho[user-function].twomu: 1.4106
   Al potential[EAM].F[user-function].D: 15.7475
-------------------------------------------------------
  iter= 31 residual= 30942 grad= 89941.7
  iter= 32 residual= 30942 grad= 89941.7
  iter= 33 residual= 30438.2 grad= 15035.2
  iter= 34 residual= 30438.2 grad= 15035.2
  iter= 35 residual= 30413.8 grad= 1530.15
  iter= 36 residual= 30413.8 grad= 1530.15
  iter= 37 residual= 30407.5 grad= 4180.72
  iter= 38 residual= 30407.5 grad= 4180.72
  iter= 39 residual= 30424.4 grad= 1370.27
  iter= 40 residual= 30409.7 grad= 3591.16
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 499.986
   Al potential[EAM].V[user-function].lambda: 2.3566
   Al potential[EAM].rho[user-function].twomu: 1.41083
   Al potential[EAM].F[user-function].D: 15.9154
-------------------------------------------------------
  iter= 41 residual= 30407.8 grad= 4060.98
  iter= 42 residual= 30407.6 grad= 4174.83
  iter= 43 residual= 30407.5 grad= 4220
  iter= 44 residual= 30407.5 grad= 4224.89
  iter= 45 residual= 30407.5 grad= 4217.28
  iter= 46 residual= 30407.5 grad= 4247.5
  iter= 47 residual= 30407.5 grad= 4086.84
  iter= 48 residual= 30407.5 grad= 4140.5
  iter= 49 residual= 30407.5 grad= 4186.7
  iter= 50 residual= 30407.5 grad= 4209.28
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 499.986
   Al potential[EAM].V[user-function].lambda: 2.35772
   Al potential[EAM].rho[user-function].twomu: 1.40812
   Al potential[EAM].F[user-function].D: 15.8308
-------------------------------------------------------
  iter= 51 residual= 30407.5 grad= 4180.72
  iter= 52 residual= 30407.5 grad= 4180.72
  iter= 53 residual= 30407.5 grad= 4209.28
  iter= 54 residual= 30407.5 grad= 4180.72
  iter= 55 residual= 30407.5 grad= 4180.72
  iter= 56 residual= 30407.5 grad= 4180.72
  iter= 57 residual= 30407.5 grad= 4180.72
  iter= 58 residual= 30407.5 grad= 4180.72
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
Relaxation of structure 'FCC' skipped, because its energy is 'inf'
Residual contribution from property 'atomic-forces' of structure 'structure_1' is '-nan'. Aborting residual calculation.
  iter= 59 residual= inf grad= -nan
  iter= 60 residual= 30407.5 grad= 4180.72
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 499.986
   Al potential[EAM].V[user-function].lambda: 2.35772
   Al potential[EAM].rho[user-function].twomu: 1.40812
   Al potential[EAM].F[user-function].D: 15.8308
-------------------------------------------------------
  iter= 61 residual= 30407.5 grad= 4180.72
-------------------------------------------------------
Potential parameters being optimized (#dof=4):
   Al potential[EAM].V[user-function].A: 499.986
   Al potential[EAM].V[user-function].lambda: 2.35772
   Al potential[EAM].rho[user-function].twomu: 1.40812
   Al potential[EAM].F[user-function].D: 15.8308
-------------------------------------------------------
Fitting process complete.
-------------------------------------------------------
Computing structure properties
Structure 'FCC':
   total-energy: -3.79245 eV
   atomic-energy: -3.79245 eV/atom (target: -3.36 eV/atom) Abs. weight: 0.214286; Tolerance: 0.01; Weighted residual: 400.749
   total-volume: 17.9875 A^3
   atomic-volume: 17.9875 A^3/atom
   bulk-modulus: 83.8518 GPa (target: 80.9 GPa) Abs. weight: 0.0714286; Tolerance: 2; Weighted residual: 0.155594
   lattice-parameter: 4.1592 A (target: 4.032 A) Abs. weight: 0.214286; Tolerance: 0.005; Weighted residual: 138.687 (relaxed) [0:]
Structure 'structure_1':
   total-energy: -292.719 eV
   atomic-energy: -2.71036 eV/atom
   total-volume: 1307.54 A^3
   atomic-volume: 12.1069 A^3/atom
   atomic-forces avg/max: 0.782165 2.45541 eV/A (target: 0.826646 2.7702 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 30.1282 eV/A ); Weighted residual: 16338.8
     atomic-forces: 0 (-0.86758, 0.0839974, -0.449996)  target: (-1.06879, 0.248625, -0.496509) diff: (0.201207, -0.164628, 0.0465126)
     atomic-forces: 1 (1.00981, 0.991939, -1.35642)  target: (0.871483, 0.863685, -1.45846) diff: (0.138325, 0.128254, 0.102045)
     atomic-forces: 2 (-0.435822, -0.77078, -0.320359)  target: (-0.220888, -1.19827, -0.600977) diff: (-0.214934, 0.427493, 0.280618)
     atomic-forces: 3 (-1.16891, 2.45541, -0.178117)  target: (-0.995514, 2.7702, -0.132297) diff: (-0.173399, -0.314798, -0.0458204)
     atomic-forces: 4 (1.52399, 0.511097, 0.991262)  target: (1.54801, 0.490526, 0.893106) diff: (-0.0240215, 0.0205708, 0.0981565)
     atomic-forces: 5 (-0.595494, -1.17486, -0.736585)  target: (-0.503274, -1.18998, -0.755869) diff: (-0.0922203, 0.0151141, 0.0192838)
     atomic-forces: 6 (0.582168, 0.675359, 0.791038)  target: (0.790849, 0.798069, 0.84507) diff: (-0.208681, -0.12271, -0.0540324)
     atomic-forces: 7 (-0.920182, -0.20012, -2.22102)  target: (-1.34347, -0.152105, -2.42343) diff: (0.423285, -0.0480153, 0.202403)
     atomic-forces: 8 (-0.613067, -1.12412, -0.440948)  target: (-0.897494, -1.02843, -0.347694) diff: (0.284427, -0.0956844, -0.093254)
     atomic-forces: 9 (0.138545, 0.507114, 0.521258)  target: (0.239778, 0.456806, 0.4511) diff: (-0.101233, 0.0503083, 0.0701584)
     atomic-forces: 10 (0.0920121, -0.788511, 0.129431)  target: (0.236919, -0.40724, 0.447159) diff: (-0.144907, -0.381271, -0.317728)
     atomic-forces: 11 (0.203184, -0.270599, -0.368565)  target: (0.193172, -0.499296, -0.470148) diff: (0.0100117, 0.228697, 0.101583)
     atomic-forces: 12 (-0.682969, -0.660415, -0.59209)  target: (-0.800338, -0.814124, -0.538408) diff: (0.117369, 0.153709, -0.0536823)
     atomic-forces: 13 (-0.179599, 1.77544, -0.955636)  target: (0.084595, 1.8808, -0.828606) diff: (-0.264194, -0.105352, -0.12703)
     atomic-forces: 14 (1.39922, -0.888328, 0.55323)  target: (1.45295, -0.734656, 0.846761) diff: (-0.0537336, -0.153672, -0.293531)
     atomic-forces: 15 (0.0457523, -0.311251, -0.482038)  target: (-0.204892, -0.622984, -0.612546) diff: (0.250644, 0.311733, 0.130508)
     atomic-forces: 16 (-1.18411, 0.265794, -0.39498)  target: (-1.29607, 0.168107, -0.371678) diff: (0.111963, 0.0976868, -0.0233015)
     atomic-forces: 17 (1.07935, 1.05585, -0.442094)  target: (1.31772, 1.11678, -0.227645) diff: (-0.238371, -0.06093, -0.214449)
     atomic-forces: 18 (0.40185, 1.53873, 1.69058)  target: (0.413755, 1.19761, 1.57226) diff: (-0.0119047, 0.341122, 0.118328)
     atomic-forces: 19 (-0.631903, -0.176318, 0.381208)  target: (-0.768719, -0.205209, 0.547872) diff: (0.136816, 0.0288914, -0.166664)
     atomic-forces: 20 (-0.367063, 0.831402, 0.529881)  target: (-0.259216, 0.757258, 0.290452) diff: (-0.107847, 0.0741444, 0.239429)
     atomic-forces: 21 (0.424093, -0.285676, -1.09951)  target: (0.60744, -0.341433, -1.34522) diff: (-0.183347, 0.0557572, 0.245703)
     atomic-forces: 22 (0.348305, 0.813946, 0.0692568)  target: (0.380126, 0.614144, 0.037066) diff: (-0.0318211, 0.199802, 0.0321908)
     atomic-forces: 23 (1.83739, -1.95835, 0.704654)  target: (2.1419, -2.07368, 0.501049) diff: (-0.304511, 0.115331, 0.203605)
     atomic-forces: 24 (-0.81082, -0.231022, 1.10222)  target: (-0.858682, -0.030393, 1.22496) diff: (0.0478622, -0.200629, -0.122741)
     atomic-forces: 25 (0.636794, -0.208509, 0.263457)  target: (0.816466, -0.031155, 0.36996) diff: (-0.179672, -0.177354, -0.106503)
     atomic-forces: 26 (0.361839, -0.132351, -0.317031)  target: (0.543552, -0.002902, -0.208406) diff: (-0.181713, -0.129449, -0.108625)
     atomic-forces: 27 (0.524302, -0.695261, -0.76553)  target: (0.565761, -0.702251, -0.846887) diff: (-0.0414585, 0.00698984, 0.0813574)
     atomic-forces: 28 (0.80074, 0.647055, 0.0266196)  target: (0.668188, 0.915732, -0.094685) diff: (0.132552, -0.268677, 0.121305)
     atomic-forces: 29 (0.143458, -0.077347, -0.115583)  target: (-0.09174, 0.106925, -0.2915) diff: (0.235198, -0.184272, 0.175917)
     atomic-forces: 30 (-1.55627, 0.276317, -0.460791)  target: (-1.75492, 0.502779, 0.031113) diff: (0.198656, -0.226462, -0.491904)
     atomic-forces: 31 (-1.41053, -1.37467, 1.0238)  target: (-1.35508, -1.31019, 1.22751) diff: (-0.0554481, -0.06448, -0.203707)
     atomic-forces: 32 (-2.30536, 0.132355, 1.17773)  target: (-2.50182, 0.271432, 1.03511) diff: (0.196461, -0.139077, 0.14262)
     atomic-forces: 33 (1.88754, -0.67542, 0.21766)  target: (2.02036, -0.674518, 0.523895) diff: (-0.132827, -0.000901932, -0.306235)
     atomic-forces: 34 (-0.501754, -0.185567, 0.409167)  target: (-0.67198, -0.254422, 0.128715) diff: (0.170226, 0.0688549, 0.280452)
     atomic-forces: 35 (-1.09403, 1.4033, 1.28002)  target: (-1.19507, 1.61509, 1.32042) diff: (0.10104, -0.211787, -0.0404065)
     atomic-forces: 36 (1.41895, -1.05715, 0.418255)  target: (1.91402, -1.01793, 0.528659) diff: (-0.495069, -0.0392232, -0.110404)
     atomic-forces: 37 (-0.5666, 0.106834, 1.29641)  target: (-0.714164, -0.132991, 1.39159) diff: (0.147564, 0.239825, -0.0951879)
     atomic-forces: 38 (-1.64199, -0.769612, 0.999985)  target: (-1.71938, -0.599107, 1.32801) diff: (0.0773898, -0.170505, -0.32802)
     atomic-forces: 39 (0.12955, 1.31436, 0.2917)  target: (-0.042961, 1.52572, 0.669766) diff: (0.172511, -0.211365, -0.378066)
     atomic-forces: 40 (0.627076, 0.688004, 0.79482)  target: (0.463607, 0.762502, 0.943079) diff: (0.163469, -0.0744983, -0.148259)
     atomic-forces: 41 (1.71858, -0.526818, 0.0994277)  target: (1.99643, -0.689366, 0.063798) diff: (-0.277853, 0.162548, 0.0356297)
     atomic-forces: 42 (-0.161706, -0.0408544, 0.757232)  target: (-0.024692, -0.250115, 0.8801) diff: (-0.137014, 0.209261, -0.122868)
     atomic-forces: 43 (-0.634744, 1.54571, 0.671926)  target: (-0.232972, 1.5999, 0.439924) diff: (-0.401772, -0.0541889, 0.232002)
     atomic-forces: 44 (0.193157, -0.937481, 0.377982)  target: (0.216232, -1.01411, 0.543571) diff: (-0.023075, 0.0766243, -0.165589)
     atomic-forces: 45 (-0.528614, 0.222197, 0.357391)  target: (-0.584484, 0.259595, 0.399396) diff: (0.0558695, -0.0373982, -0.042005)
     atomic-forces: 46 (-0.36713, -0.76062, -0.650662)  target: (-0.284072, -0.85408, -1.09876) diff: (-0.0830577, 0.0934596, 0.448096)
     atomic-forces: 47 (0.433819, 0.70982, -0.219695)  target: (0.374979, 0.756087, -0.208226) diff: (0.0588399, -0.0462665, -0.0114688)
     atomic-forces: 48 (0.30073, 0.769202, 0.388632)  target: (0.501972, 0.884018, 0.4173) diff: (-0.201242, -0.114816, -0.0286683)
     atomic-forces: 49 (0.369435, 0.212478, -1.13442)  target: (0.074075, 0.372961, -1.06183) diff: (0.29536, -0.160483, -0.0725985)
     atomic-forces: 50 (0.172913, 0.591439, 0.579779)  target: (0.107191, 0.422403, 0.705101) diff: (0.0657222, 0.169036, -0.125322)
     atomic-forces: 51 (-0.409823, -0.0720486, 0.535948)  target: (-0.534496, 0.068501, 0.474838) diff: (0.124673, -0.14055, 0.06111)
     atomic-forces: 52 (0.869888, -0.477436, -0.816305)  target: (0.684857, -0.502631, -0.598979) diff: (0.185031, 0.025195, -0.217326)
     atomic-forces: 53 (-0.47191, -1.38622, 0.517404)  target: (-0.335455, -1.19117, 0.269303) diff: (-0.136455, -0.195042, 0.248101)
     atomic-forces: 54 (-1.47233, -0.91276, -0.396283)  target: (-1.7183, -0.769044, -0.389769) diff: (0.245971, -0.143716, -0.0065138)
     atomic-forces: 55 (-0.055845, -1.35451, -2.41007)  target: (-0.129256, -1.52955, -2.45864) diff: (0.073411, 0.175042, 0.0485708)
     atomic-forces: 56 (-1.90416, 1.22691, -0.609946)  target: (-1.91692, 1.0932, -0.650947) diff: (0.0127608, 0.133715, 0.0410011)
     atomic-forces: 57 (-1.42831, 0.915112, -0.244438)  target: (-1.28912, 0.85003, -0.377394) diff: (-0.139186, 0.0650824, 0.132956)
     atomic-forces: 58 (1.95851, -1.33531, 0.641119)  target: (2.03049, -1.30146, 0.47778) diff: (-0.0719791, -0.0338553, 0.163339)
     atomic-forces: 59 (-0.181911, 0.410439, -0.780628)  target: (-0.330582, 0.276076, -0.903008) diff: (0.148671, 0.134363, 0.12238)
     atomic-forces: 60 (-1.59246, -0.998431, -0.453738)  target: (-1.72324, -1.13982, -0.575271) diff: (0.130784, 0.141389, 0.121533)
     atomic-forces: 61 (0.325278, -0.709051, -1.26296)  target: (0.489385, -0.869422, -1.59877) diff: (-0.164107, 0.160371, 0.335808)
     atomic-forces: 62 (-0.189608, -0.817485, 1.52641)  target: (-0.180119, -0.900649, 1.68614) diff: (-0.00948937, 0.0831641, -0.159735)
     atomic-forces: 63 (0.948947, -0.538156, -1.93651)  target: (1.08611, -0.824585, -2.06209) diff: (-0.13716, 0.286429, 0.125584)
     atomic-forces: 64 (0.947224, 0.559112, -0.56631)  target: (1.18019, 0.521239, -0.308835) diff: (-0.232969, 0.0378727, -0.257475)
     atomic-forces: 65 (0.19804, 0.881123, -1.23846)  target: (0.154114, 0.83937, -1.47695) diff: (0.0439257, 0.0417532, 0.238485)
     atomic-forces: 66 (1.51742, 0.811433, 1.24648)  target: (1.64548, 0.847531, 1.46806) diff: (-0.128061, -0.036098, -0.221584)
     atomic-forces: 67 (0.0942816, 0.282557, -1.58968)  target: (-0.011406, 0.376879, -1.73621) diff: (0.105688, -0.0943222, 0.146525)
     atomic-forces: 68 (0.156061, -0.851685, 1.47732)  target: (0.106262, -0.670213, 1.43079) diff: (0.0497992, -0.181472, 0.0465329)
     atomic-forces: 69 (0.0160045, 0.31276, 0.632849)  target: (0.106696, 0.340049, 0.676529) diff: (-0.0906915, -0.0272887, -0.0436804)
     atomic-forces: 70 (-0.0328664, 0.264476, 0.935391)  target: (-0.125001, 0.156052, 0.82852) diff: (0.0921346, 0.108424, 0.106871)
     atomic-forces: 71 (-1.92618, -0.0540998, -1.12676)  target: (-2.00708, -0.055153, -1.21789) diff: (0.0809035, 0.00105318, 0.0911285)
     atomic-forces: 72 (-0.760208, 2.15683, -0.0377388)  target: (-1.30542, 2.37291, -0.155459) diff: (0.545216, -0.216088, 0.11772)
     atomic-forces: 73 (1.72434, 2.30019, -1.74644)  target: (1.79381, 2.59138, -1.93765) diff: (-0.0694699, -0.291196, 0.19121)
     atomic-forces: 74 (-1.73204, -0.742776, -1.43537)  target: (-1.96623, -0.826449, -1.48765) diff: (0.234189, 0.0836732, 0.0522875)
     atomic-forces: 75 (-0.598666, -0.742589, 0.527627)  target: (-0.730875, -0.969381, 0.503689) diff: (0.132209, 0.226792, 0.0239384)
     atomic-forces: 76 (1.18163, -1.93393, 1.42925)  target: (1.22408, -2.13222, 1.58662) diff: (-0.0424452, 0.198296, -0.157371)
     atomic-forces: 77 (-0.946805, 0.46976, -0.641732)  target: (-1.30471, 0.332639, -0.701031) diff: (0.357903, 0.137121, 0.0592993)
     atomic-forces: 78 (0.732637, 1.30191, 0.423433)  target: (0.740173, 1.54121, 0.453129) diff: (-0.00753619, -0.239298, -0.0296964)
     atomic-forces: 79 (-0.832746, 1.24774, 1.56678)  target: (-0.847887, 1.07187, 1.45568) diff: (0.0151407, 0.175864, 0.1111)
     atomic-forces: 80 (0.970463, 0.359324, -0.379642)  target: (1.34799, 0.341768, -0.215168) diff: (-0.377524, 0.0175563, -0.164474)
     atomic-forces: 81 (-0.382976, 0.785693, 0.897421)  target: (-0.44312, 0.663473, 1.06992) diff: (0.0601444, 0.12222, -0.172497)
     atomic-forces: 82 (1.09952, 0.670335, -0.125713)  target: (1.06901, 0.376298, -0.015265) diff: (0.0305053, 0.294037, -0.110448)
     atomic-forces: 83 (-0.127522, 1.64042, 0.132371)  target: (-0.146331, 1.87218, 0.332738) diff: (0.018809, -0.231755, -0.200367)
     atomic-forces: 84 (-0.925446, 0.649689, 0.834448)  target: (-1.06988, 0.901653, 0.73962) diff: (0.144433, -0.251964, 0.0948283)
     atomic-forces: 85 (-0.878099, -1.50147, -0.465094)  target: (-0.766248, -1.30894, -0.460887) diff: (-0.111851, -0.192529, -0.00420737)
     atomic-forces: 86 (-0.868326, -0.0797852, -0.240414)  target: (-0.718024, -0.096982, -0.401605) diff: (-0.150302, 0.0171968, 0.161191)
     atomic-forces: 87 (1.1935, -0.377685, 0.34233)  target: (1.38126, -0.366869, 0.093303) diff: (-0.187768, -0.0108157, 0.249027)
     atomic-forces: 88 (1.52727, 0.652718, -0.641668)  target: (1.87382, 0.903548, -0.758545) diff: (-0.346556, -0.25083, 0.116877)
     atomic-forces: 89 (0.883355, 0.0205844, 1.03974)  target: (0.790277, 0.10592, 1.24478) diff: (0.0930782, -0.0853356, -0.205032)
     atomic-forces: 90 (-1.82655, -0.859835, -0.765314)  target: (-1.85464, -1.00324, -0.63911) diff: (0.0280907, 0.143401, -0.126204)
     atomic-forces: 91 (1.33774, -1.30915, 0.380014)  target: (1.6959, -0.963274, 0.372276) diff: (-0.358157, -0.345879, 0.00773786)
     atomic-forces: 92 (1.10486, -1.00565, 0.704809)  target: (1.06187, -1.04445, 0.791494) diff: (0.0429877, 0.0387945, -0.0866852)
     atomic-forces: 93 (0.426173, 0.405325, -0.277618)  target: (0.313743, 0.521639, -0.312079) diff: (0.11243, -0.116314, 0.0344612)
     atomic-forces: 94 (1.29922, 0.930067, -0.886267)  target: (1.40466, 0.955267, -0.750843) diff: (-0.105437, -0.0251996, -0.135424)
     atomic-forces: 95 (-0.52601, 0.15903, 1.20256)  target: (-0.669564, -0.073209, 1.16097) diff: (0.143554, 0.232239, 0.0415959)
     atomic-forces: 96 (0.195376, 0.273751, -0.184618)  target: (0.472873, 0.059585, -0.092983) diff: (-0.277497, 0.214166, -0.0916353)
     atomic-forces: 97 (-0.796679, 0.677485, 0.0872136)  target: (-1.09425, 0.650968, -0.124214) diff: (0.297575, 0.0265175, 0.211428)
     atomic-forces: 98 (1.33269, -0.773289, -1.63194)  target: (1.11388, -0.90948, -1.39883) diff: (0.218805, 0.136191, -0.233109)
     atomic-forces: 99 (1.3888, -1.18473, 1.82739)  target: (1.38971, -1.28057, 1.92957) diff: (-0.000912391, 0.0958407, -0.102183)
     atomic-forces: 100 (-1.42514, 0.368551, 0.897952)  target: (-1.48003, 0.182083, 1.03027) diff: (0.0548915, 0.186468, -0.132315)
     atomic-forces: 101 (-0.813608, -0.463636, -0.982698)  target: (-0.592006, -0.622692, -0.968019) diff: (-0.221602, 0.159056, -0.0146788)
     atomic-forces: 102 (0.735515, -1.69203, 0.783803)  target: (0.787133, -1.85672, 0.82249) diff: (-0.0516184, 0.164693, -0.0386865)
     atomic-forces: 103 (-0.647341, 0.180457, -1.66147)  target: (-0.752716, 0.025574, -2.05485) diff: (0.105375, 0.154883, 0.393385)
     atomic-forces: 104 (-0.0330121, -1.14845, 0.655957)  target: (0.027797, -1.01101, 0.725104) diff: (-0.0608091, -0.137436, -0.0691467)
     atomic-forces: 105 (-1.35708, -1.88702, 0.60513)  target: (-1.41819, -2.09407, 0.693051) diff: (0.0611095, 0.207047, -0.0879208)
     atomic-forces: 106 (0.288755, -0.029051, -1.58263)  target: (0.374589, 0.223017, -1.6173) diff: (-0.0858342, -0.252068, 0.0346649)
     atomic-forces: 107 (1.11188, 0.481353, 0.0733978)  target: (0.964112, 0.724734, -0.054449) diff: (0.147765, -0.243381, 0.127847)

Structure 'structure_2':
   total-energy: -394.801 eV
   atomic-energy: -3.65556 eV/atom
   total-volume: 1793.61 A^3
   atomic-volume: 16.6075 A^3/atom
   atomic-forces avg/max: 0.488461 1.83462 eV/A (target: 0.466739 1.75314 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 16.0278 eV/A ); Weighted residual: 4624.04
     atomic-forces: 0 (0.654115, -0.74143, 0.924906)  target: (0.630084, -0.622809, 0.728849) diff: (0.0240314, -0.118621, 0.196057)
     atomic-forces: 1 (0.563584, -0.912924, -0.0312419)  target: (0.640591, -0.787624, -0.09865) diff: (-0.0770074, -0.1253, 0.0674081)
     atomic-forces: 2 (-0.916807, 0.180771, 0.109237)  target: (-0.751911, 0.083149, 0.131539) diff: (-0.164896, 0.0976218, -0.0223022)
     atomic-forces: 3 (-0.405158, -1.5594, 0.16212)  target: (-0.570729, -1.59257, 0.209121) diff: (0.165571, 0.0331652, -0.0470008)
     atomic-forces: 4 (0.103459, -0.117421, 0.242657)  target: (0.217911, -0.147168, 0.173361) diff: (-0.114452, 0.0297472, 0.0692961)
     atomic-forces: 5 (-0.119562, 1.32467, -1.09362)  target: (-0.086634, 1.36029, -1.10939) diff: (-0.0329284, -0.0356245, 0.0157673)
     atomic-forces: 6 (-0.170704, -0.309981, 0.430544)  target: (-0.182034, -0.290549, 0.28695) diff: (0.0113301, -0.0194323, 0.143594)
     atomic-forces: 7 (-0.400694, 0.211957, 0.36731)  target: (-0.267042, 0.192362, 0.273367) diff: (-0.133652, 0.0195955, 0.0939431)
     atomic-forces: 8 (-0.0788302, -0.666203, 1.53098)  target: (-0.07916, -0.747981, 1.44534) diff: (0.000329761, 0.0817781, 0.0856402)
     atomic-forces: 9 (0.221788, 0.490364, -0.624197)  target: (0.211752, 0.470476, -0.477454) diff: (0.0100356, 0.0198878, -0.146743)
     atomic-forces: 10 (1.32519, 1.09597, -0.1422)  target: (1.23227, 0.97367, -0.332009) diff: (0.0929199, 0.122296, 0.189809)
     atomic-forces: 11 (-0.436904, -0.734909, 0.692886)  target: (-0.320916, -0.76452, 0.7175) diff: (-0.115988, 0.0296114, -0.0246142)
     atomic-forces: 12 (0.281182, -0.779481, -0.495524)  target: (0.316386, -0.63801, -0.479176) diff: (-0.035204, -0.141471, -0.016348)
     atomic-forces: 13 (-0.6121, -0.333105, 0.391344)  target: (-0.592069, -0.124055, 0.35425) diff: (-0.0200309, -0.20905, 0.0370942)
     atomic-forces: 14 (-0.063221, 0.59714, -0.166102)  target: (0.018603, 0.672831, -0.237758) diff: (-0.081824, -0.0756913, 0.0716556)
     atomic-forces: 15 (0.432971, -0.166232, -0.534768)  target: (0.333593, -0.030191, -0.514402) diff: (0.0993777, -0.136041, -0.0203658)
     atomic-forces: 16 (-0.350644, -0.046195, 0.539403)  target: (-0.330763, 0.096019, 0.529589) diff: (-0.0198805, -0.142214, 0.00981386)
     atomic-forces: 17 (0.272986, 0.423385, -0.379646)  target: (0.287193, 0.253719, -0.296107) diff: (-0.0142069, 0.169666, -0.0835387)
     atomic-forces: 18 (-0.430894, 0.847905, -0.806554)  target: (-0.34739, 0.78097, -0.778432) diff: (-0.0835036, 0.0669355, -0.0281218)
     atomic-forces: 19 (0.399361, -1.48676, -0.346363)  target: (0.344027, -1.47458, -0.54681) diff: (0.0553345, -0.0121857, 0.200447)
     atomic-forces: 20 (0.684804, -0.347868, -0.342437)  target: (0.631464, -0.410906, -0.280699) diff: (0.0533402, 0.0630383, -0.0617385)
     atomic-forces: 21 (-1.41193, 0.595394, -0.0940884)  target: (-1.40607, 0.666316, -0.062736) diff: (-0.00586088, -0.0709224, -0.0313524)
     atomic-forces: 22 (0.34961, -0.336836, 0.218454)  target: (0.403318, -0.478427, 0.294179) diff: (-0.0537078, 0.141591, -0.0757252)
     atomic-forces: 23 (-0.138549, -0.121824, -0.948277)  target: (-0.02226, -0.214166, -0.719972) diff: (-0.116289, 0.0923418, -0.228305)
     atomic-forces: 24 (-0.482263, -0.624742, 0.0479954)  target: (-0.444005, -0.591372, 0.126284) diff: (-0.0382577, -0.0333695, -0.0782886)
     atomic-forces: 25 (1.14953, 0.384027, -0.81231)  target: (0.996995, 0.165276, -0.601261) diff: (0.152539, 0.218751, -0.211049)
     atomic-forces: 26 (0.802144, 0.434828, 0.125842)  target: (0.601305, 0.352579, 0.045452) diff: (0.200839, 0.0822491, 0.0803898)
     atomic-forces: 27 (-0.309223, 0.236841, 0.0150019)  target: (-0.368556, 0.092985, -0.048306) diff: (0.0593332, 0.143856, 0.0633079)
     atomic-forces: 28 (0.267475, -0.680163, 0.468138)  target: (0.345778, -0.727466, 0.422816) diff: (-0.0783026, 0.0473029, 0.0453216)
     atomic-forces: 29 (1.43407, 0.5196, -0.120325)  target: (1.4279, 0.520652, -0.081459) diff: (0.00616833, -0.00105242, -0.0388657)
     atomic-forces: 30 (-0.726003, 1.06267, 1.7174)  target: (-0.648005, 1.18971, 1.75314) diff: (-0.0779985, -0.127035, -0.0357367)
     atomic-forces: 31 (-0.297992, 0.293204, 1.21228)  target: (-0.401021, 0.315762, 1.23486) diff: (0.103029, -0.0225575, -0.0225786)
     atomic-forces: 32 (-0.349796, -0.0365342, -0.207551)  target: (-0.529508, -0.058514, -0.16359) diff: (0.179712, 0.0219798, -0.0439612)
     atomic-forces: 33 (-0.132504, -0.0863651, -0.192662)  target: (-0.337506, -0.195543, -0.248392) diff: (0.205002, 0.109178, 0.0557303)
     atomic-forces: 34 (0.162761, 0.548898, 0.152303)  target: (0.066093, 0.432662, 0.145031) diff: (0.096668, 0.116236, 0.00727228)
     atomic-forces: 35 (0.656587, 0.58488, -0.99417)  target: (0.537634, 0.676887, -0.850911) diff: (0.118953, -0.0920067, -0.143259)
     atomic-forces: 36 (-0.705604, -0.360532, 0.140238)  target: (-0.564581, -0.527189, 0.196746) diff: (-0.141023, 0.166657, -0.056508)
     atomic-forces: 37 (0.00963075, -0.182498, -0.827078)  target: (-0.160041, -0.186312, -0.66388) diff: (0.169672, 0.00381428, -0.163198)
     atomic-forces: 38 (0.343952, 0.387187, 0.237062)  target: (0.353864, 0.285366, 0.1633) diff: (-0.00991237, 0.101821, 0.0737621)
     atomic-forces: 39 (0.0832082, 0.388239, 0.261075)  target: (0.08903, 0.31553, 0.230096) diff: (-0.00582182, 0.0727086, 0.0309789)
     atomic-forces: 40 (-0.0303309, -1.30141, 0.0172642)  target: (-0.092455, -1.20685, -0.055326) diff: (0.0621241, -0.0945536, 0.0725902)
     atomic-forces: 41 (-0.102493, 0.1406, 0.0400227)  target: (-0.098375, 0.209082, 0.057008) diff: (-0.00411787, -0.0684824, -0.0169853)
     atomic-forces: 42 (0.30948, -0.692047, -0.144775)  target: (0.313574, -0.613337, -0.087582) diff: (-0.00409404, -0.0787103, -0.0571934)
     atomic-forces: 43 (1.20235, 0.34927, 0.211895)  target: (1.06337, 0.451967, 0.21401) diff: (0.138976, -0.102697, -0.00211518)
     atomic-forces: 44 (-0.230756, -0.390669, 0.100775)  target: (-0.085018, -0.249277, 0.036546) diff: (-0.145738, -0.141392, 0.0642285)
     atomic-forces: 45 (-0.524026, 0.248548, -0.110752)  target: (-0.335547, 0.307163, -0.112706) diff: (-0.188479, -0.0586151, 0.00195406)
     atomic-forces: 46 (-0.511302, -0.0594705, -0.612959)  target: (-0.346677, -0.014564, -0.556797) diff: (-0.164625, -0.0449065, -0.0561624)
     atomic-forces: 47 (-0.823222, -0.127034, -0.273023)  target: (-0.792046, -0.126718, -0.173939) diff: (-0.0311764, -0.000316002, -0.0990837)
     atomic-forces: 48 (1.2659, 0.367256, -0.0311662)  target: (1.25433, 0.553094, 0.072941) diff: (0.0115671, -0.185838, -0.104107)
     atomic-forces: 49 (0.0661405, -0.44913, 0.448456)  target: (0.032615, -0.231533, 0.45338) diff: (0.0335255, -0.217597, -0.00492397)
     atomic-forces: 50 (-0.480779, 0.0461123, 0.240803)  target: (-0.528004, 0.065467, 0.224142) diff: (0.0472249, -0.0193547, 0.0166609)
     atomic-forces: 51 (0.453556, -0.853932, -0.983794)  target: (0.448347, -0.766179, -0.919969) diff: (0.00520875, -0.0877531, -0.0638251)
     atomic-forces: 52 (-0.239815, 0.103776, -0.618591)  target: (-0.254519, 0.086965, -0.530681) diff: (0.0147045, 0.0168113, -0.0879104)
     atomic-forces: 53 (0.224838, -0.814849, -0.666049)  target: (0.336445, -0.891668, -0.698454) diff: (-0.111607, 0.0768194, 0.0324052)
     atomic-forces: 54 (-0.253907, 0.188063, 0.661031)  target: (-0.329582, 0.138456, 0.646138) diff: (0.0756755, 0.0496066, 0.0148926)
     atomic-forces: 55 (0.274314, -0.567012, 0.619406)  target: (0.215581, -0.546858, 0.537659) diff: (0.0587331, -0.0201536, 0.0817466)
     atomic-forces: 56 (0.0286316, 0.266605, -1.09937)  target: (-0.036349, 0.212365, -0.944678) diff: (0.0649806, 0.0542399, -0.154695)
     atomic-forces: 57 (0.369002, 0.123988, -0.462871)  target: (0.341997, 0.065446, -0.292194) diff: (0.0270049, 0.0585424, -0.170677)
     atomic-forces: 58 (0.0751907, 0.236572, 0.72044)  target: (0.040851, 0.191335, 0.736115) diff: (0.0343397, 0.0452367, -0.0156745)
     atomic-forces: 59 (-0.464241, -0.0856116, 0.183488)  target: (-0.390993, -0.050429, 0.188808) diff: (-0.0732483, -0.0351826, -0.00532)
     atomic-forces: 60 (-0.642931, 0.950513, 0.060481)  target: (-0.678137, 0.934005, -0.048006) diff: (0.035206, 0.0165078, 0.108487)
     atomic-forces: 61 (0.832901, -0.734698, 0.149439)  target: (0.751074, -0.561169, 0.043909) diff: (0.081827, -0.173529, 0.10553)
     atomic-forces: 62 (-0.386809, 0.702925, 0.126268)  target: (-0.365697, 0.564533, 0.050928) diff: (-0.0211122, 0.138392, 0.0753396)
     atomic-forces: 63 (-0.263198, -0.181814, 0.223763)  target: (-0.226135, -0.185695, 0.15893) diff: (-0.0370629, 0.00388097, 0.064833)
     atomic-forces: 64 (0.0261754, -0.25964, -1.22479)  target: (0.142156, -0.286004, -1.22407) diff: (-0.115981, 0.0263641, -0.000713314)
     atomic-forces: 65 (-0.545157, 1.32833, -0.151646)  target: (-0.473986, 1.29205, -0.040709) diff: (-0.0711712, 0.0362751, -0.110937)
     atomic-forces: 66 (-0.0461059, -0.405741, 0.105075)  target: (-0.029147, -0.250489, 0.140228) diff: (-0.0169589, -0.155252, -0.0351528)
     atomic-forces: 67 (-0.406172, 0.367281, -0.615256)  target: (-0.333754, 0.308196, -0.571048) diff: (-0.0724184, 0.0590848, -0.0442081)
     atomic-forces: 68 (-0.624565, -0.849479, 1.11821)  target: (-0.631103, -0.844341, 1.11391) diff: (0.0065378, -0.00513793, 0.00429743)
     atomic-forces: 69 (-0.470175, 0.501639, -0.174075)  target: (-0.450767, 0.388565, -0.268826) diff: (-0.0194085, 0.113074, 0.0947514)
     atomic-forces: 70 (-0.290749, -0.78568, -0.0957364)  target: (-0.178335, -0.688122, -0.189286) diff: (-0.112414, -0.0975577, 0.0935496)
     atomic-forces: 71 (0.991618, 0.930716, 0.313147)  target: (1.10016, 0.955331, 0.343681) diff: (-0.108538, -0.0246147, -0.0305335)
     atomic-forces: 72 (-0.0920996, 0.382767, 0.855293)  target: (0.015977, 0.296599, 0.782311) diff: (-0.108077, 0.0861682, 0.0729824)
     atomic-forces: 73 (0.365965, -0.717247, 0.0999461)  target: (0.258787, -0.690808, 0.15712) diff: (0.107178, -0.0264394, -0.0571739)
     atomic-forces: 74 (-0.653817, 1.83462, 1.4058)  target: (-0.654881, 1.71795, 1.3831) diff: (0.00106396, 0.116674, 0.0226965)
     atomic-forces: 75 (-0.402239, 0.60586, 0.377049)  target: (-0.373965, 0.528282, 0.308957) diff: (-0.0282736, 0.077578, 0.0680917)
     atomic-forces: 76 (-0.491451, -0.174389, -0.23967)  target: (-0.497009, -0.225012, -0.243454) diff: (0.00555781, 0.0506227, 0.00378407)
     atomic-forces: 77 (0.698963, 0.350482, -1.3081)  target: (0.718881, 0.457056, -1.20701) diff: (-0.0199178, -0.106574, -0.10109)
     atomic-forces: 78 (-0.545634, -0.407337, 0.451808)  target: (-0.489079, -0.340934, 0.365246) diff: (-0.0565546, -0.0664028, 0.0865622)
     atomic-forces: 79 (0.0331503, 0.988171, -0.625741)  target: (0.084378, 1.06986, -0.6289) diff: (-0.0512277, -0.081686, 0.00315946)
     atomic-forces: 80 (0.040586, -0.610027, -0.496006)  target: (0.034077, -0.47952, -0.40464) diff: (0.00650895, -0.130507, -0.0913662)
     atomic-forces: 81 (0.240289, 0.925511, 0.264976)  target: (0.185219, 0.837841, 0.311139) diff: (0.0550698, 0.0876702, -0.0461633)
     atomic-forces: 82 (0.0222468, 0.373519, 0.0955889)  target: (-0.149888, 0.453817, 0.114084) diff: (0.172135, -0.0802982, -0.0184951)
     atomic-forces: 83 (0.264403, -0.718428, -0.401897)  target: (0.150195, -0.58087, -0.205219) diff: (0.114208, -0.137558, -0.196678)
     atomic-forces: 84 (-0.0792261, -0.505432, -0.0337931)  target: (-0.196482, -0.544319, -0.007233) diff: (0.117256, 0.0388867, -0.0265601)
     atomic-forces: 85 (1.06749, 0.0122195, 0.46084)  target: (0.96331, 0.086255, 0.496226) diff: (0.104177, -0.0740355, -0.0353861)
     atomic-forces: 86 (-0.394696, 0.428875, 0.927607)  target: (-0.332294, 0.485216, 0.724922) diff: (-0.0624023, -0.0563415, 0.202685)
     atomic-forces: 87 (0.172794, 0.290882, 0.0446003)  target: (0.080432, 0.242974, -0.01264) diff: (0.0923616, 0.0479079, 0.0572403)
     atomic-forces: 88 (0.162684, -0.237557, -1.13103)  target: (0.006962, -0.245963, -1.1721) diff: (0.155722, 0.0084064, 0.0410713)
     atomic-forces: 89 (-0.879321, -0.877295, -0.163857)  target: (-0.866588, -0.86346, -0.162797) diff: (-0.0127332, -0.0138352, -0.00105976)
     atomic-forces: 90 (0.665116, -0.0729523, 0.289208)  target: (0.706586, -0.028744, 0.381916) diff: (-0.0414702, -0.0442083, -0.0927077)
     atomic-forces: 91 (0.684114, -0.834118, 0.00672908)  target: (0.64821, -0.833539, -0.057267) diff: (0.0359041, -0.000579093, 0.0639961)
     atomic-forces: 92 (-1.18566, -0.139555, -1.03628)  target: (-1.20459, -0.158536, -0.970118) diff: (0.0189274, 0.0189814, -0.0661663)
     atomic-forces: 93 (-0.674328, 0.798371, -0.738545)  target: (-0.471273, 0.686972, -0.793591) diff: (-0.203055, 0.111399, 0.0550459)
     atomic-forces: 94 (1.17726, -0.417064, 1.07002)  target: (1.2011, -0.494386, 1.04895) diff: (-0.0238423, 0.077322, 0.0210682)
     atomic-forces: 95 (-0.114111, -0.288888, 0.172935)  target: (-0.035284, -0.317928, 0.085108) diff: (-0.0788269, 0.02904, 0.0878273)
     atomic-forces: 96 (-1.03035, 0.743359, 1.27363)  target: (-0.790698, 0.727586, 1.38368) diff: (-0.239651, 0.0157733, -0.110054)
     atomic-forces: 97 (0.339712, 0.664179, 0.207136)  target: (0.47149, 0.681486, 0.257711) diff: (-0.131778, -0.0173073, -0.0505746)
     atomic-forces: 98 (0.0791416, -1.37644, -0.730599)  target: (0.109082, -1.35444, -0.656377) diff: (-0.0299404, -0.0219972, -0.0742221)
     atomic-forces: 99 (0.136292, -0.220836, -0.631029)  target: (0.076851, -0.436972, -0.727124) diff: (0.0594411, 0.216136, 0.0960948)
     atomic-forces: 100 (-1.22866, 0.137399, 0.346742)  target: (-1.23657, 0.184348, 0.218287) diff: (0.00790883, -0.046949, 0.128455)
     atomic-forces: 101 (0.139782, 0.906938, -0.240046)  target: (0.032824, 0.859471, -0.323177) diff: (0.106958, 0.0474669, 0.0831306)
     atomic-forces: 102 (-0.0269694, -0.738345, 0.0590987)  target: (-0.215663, -0.892009, -0.016831) diff: (0.188694, 0.153664, 0.0759297)
     atomic-forces: 103 (-0.487922, 1.72866, 0.921321)  target: (-0.355378, 1.66206, 0.856365) diff: (-0.132544, 0.0665967, 0.0649557)
     atomic-forces: 104 (0.251615, -0.422239, 0.608049)  target: (0.37346, -0.27922, 0.478531) diff: (-0.121845, -0.143019, 0.129518)
     atomic-forces: 105 (0.0115232, -0.717767, -0.0260409)  target: (0.072988, -0.828756, 0.03102) diff: (-0.0614648, 0.110989, -0.0570609)
     atomic-forces: 106 (0.853499, -0.504594, 0.532367)  target: (0.819554, -0.456144, 0.636032) diff: (0.0339445, -0.0484502, -0.103665)
     atomic-forces: 107 (0.43748, 0.538199, -1.57127)  target: (0.199557, 0.576569, -1.60559) diff: (0.237923, -0.0383699, 0.0343168)

Structure 'structure_3':
   total-energy: -374.173 eV
   atomic-energy: -3.46457 eV/atom
   total-volume: 2387.3 A^3
   atomic-volume: 22.1046 A^3/atom
   atomic-forces avg/max: 0.319009 1.65922 eV/A (target: 0.333617 1.78004 eV/A; Abs. weight: 0.166667; Tolerance: 0.01; Normalized residual: 22.2424 eV/A ); Weighted residual: 8905.06
     atomic-forces: 0 (0.0669757, -0.0455282, -0.950273)  target: (0.174586, 0.131269, -0.794187) diff: (-0.10761, -0.176797, -0.156086)
     atomic-forces: 1 (-0.531488, -0.215258, 0.066984)  target: (-0.355556, -0.29097, 0.080335) diff: (-0.175932, 0.0757119, -0.013351)
     atomic-forces: 2 (0.229652, 0.430423, -0.933265)  target: (0.268327, 0.393229, -0.798734) diff: (-0.0386749, 0.0371939, -0.134531)
     atomic-forces: 3 (0.186289, 0.327825, -0.390436)  target: (0.287796, 0.232542, -0.346475) diff: (-0.101507, 0.095283, -0.0439607)
     atomic-forces: 4 (-0.319894, -0.0167919, 0.340085)  target: (-0.321891, -0.116506, 0.18881) diff: (0.00199695, 0.0997141, 0.151275)
     atomic-forces: 5 (0.279864, 0.545257, 0.131089)  target: (0.326311, 0.633726, 0.194172) diff: (-0.0464466, -0.0884686, -0.063083)
     atomic-forces: 6 (-0.270795, 0.0478649, 0.0251957)  target: (-0.405374, -0.129892, 0.224107) diff: (0.134579, 0.177757, -0.198911)
     atomic-forces: 7 (-0.807287, -0.223178, -0.167447)  target: (-0.584935, -0.429087, -0.096009) diff: (-0.222352, 0.205909, -0.0714376)
     atomic-forces: 8 (0.179905, 0.368166, -0.127887)  target: (0.152526, 0.293833, -0.287683) diff: (0.0273794, 0.0743326, 0.159796)
     atomic-forces: 9 (-0.387567, 0.489224, 0.184687)  target: (-0.338906, 0.345224, 0.072043) diff: (-0.0486611, 0.144, 0.112644)
     atomic-forces: 10 (0.151475, -0.498336, 0.285296)  target: (0.105717, -0.351579, 0.014173) diff: (0.0457576, -0.146757, 0.271123)
     atomic-forces: 11 (-0.389855, 0.822023, 0.557453)  target: (-0.484056, 1.07222, 0.460004) diff: (0.0942008, -0.250195, 0.0974493)
     atomic-forces: 12 (-0.158271, 0.213045, -0.0997971)  target: (-0.35389, 0.085672, -0.029897) diff: (0.195619, 0.127373, -0.0699001)
     atomic-forces: 13 (-0.253175, -0.377687, 0.203654)  target: (-0.450408, -0.511827, 0.249574) diff: (0.197233, 0.13414, -0.0459203)
     atomic-forces: 14 (-0.0706933, 0.0919089, 0.0998824)  target: (-0.155753, 0.205578, 0.124993) diff: (0.0850597, -0.113669, -0.0251106)
     atomic-forces: 15 (0.631945, 0.0928834, -0.453594)  target: (0.597388, 0.234688, -0.60219) diff: (0.0345567, -0.141805, 0.148596)
     atomic-forces: 16 (0.287221, -0.00214861, -0.0393437)  target: (0.201738, -0.047449, -0.131419) diff: (0.0854826, 0.0453004, 0.0920753)
     atomic-forces: 17 (-0.132041, 0.0110686, -0.165538)  target: (-0.163916, -0.007909, -0.219001) diff: (0.0318751, 0.0189776, 0.0534633)
     atomic-forces: 18 (-0.532535, -0.0585023, 0.409047)  target: (-0.467533, 0.01993, 0.361257) diff: (-0.0650022, -0.0784323, 0.04779)
     atomic-forces: 19 (-0.681871, 0.138819, 0.241354)  target: (-0.588163, 0.132207, 0.265229) diff: (-0.0937077, 0.00661165, -0.0238752)
     atomic-forces: 20 (0.103145, 0.16515, -0.0944507)  target: (0.033802, 0.043716, -0.037376) diff: (0.0693434, 0.121434, -0.0570747)
     atomic-forces: 21 (0.0882582, 0.0552779, -0.128671)  target: (0.059143, 0.177032, -0.056581) diff: (0.0291152, -0.121754, -0.0720899)
     atomic-forces: 22 (0.186766, -0.572494, 0.429789)  target: (0.208264, -0.442591, 0.426077) diff: (-0.0214981, -0.129903, 0.00371239)
     atomic-forces: 23 (-0.254769, 0.358246, -0.396109)  target: (-0.162648, 0.594196, -0.288403) diff: (-0.0921206, -0.23595, -0.107706)
     atomic-forces: 24 (0.217561, -0.0194434, -0.162966)  target: (0.081203, -0.013764, -0.133063) diff: (0.136358, -0.00567938, -0.0299029)
     atomic-forces: 25 (0.093329, -0.550722, 0.624065)  target: (0.17966, -0.590753, 0.580301) diff: (-0.086331, 0.0400315, 0.0437643)
     atomic-forces: 26 (0.341279, -0.103133, 0.129522)  target: (0.412894, -0.215752, 0.184282) diff: (-0.0716147, 0.112619, -0.0547604)
     atomic-forces: 27 (0.0303494, 0.370911, 0.332155)  target: (-0.10681, 0.465461, 0.344433) diff: (0.137159, -0.0945504, -0.0122782)
     atomic-forces: 28 (0.13365, -0.675357, 0.0529759)  target: (0.214985, -0.450076, 0.086678) diff: (-0.0813348, -0.225281, -0.0337021)
     atomic-forces: 29 (-0.759097, -0.274762, 0.279168)  target: (-0.745773, -0.144516, 0.314964) diff: (-0.0133238, -0.130246, -0.0357959)
     atomic-forces: 30 (-0.431599, 0.661007, 0.202423)  target: (-0.332579, 0.629959, 0.241796) diff: (-0.0990199, 0.0310477, -0.0393731)
     atomic-forces: 31 (0.520704, -0.553871, -0.57641)  target: (0.579006, -0.619174, -0.859144) diff: (-0.0583018, 0.065303, 0.282734)
     atomic-forces: 32 (0.00332699, -0.108702, -0.181758)  target: (-0.045537, -0.221248, -0.129276) diff: (0.048864, 0.112546, -0.0524821)
     atomic-forces: 33 (-0.00531025, -0.0334928, 0.345866)  target: (-0.078377, -0.147852, 0.278636) diff: (0.0730667, 0.114359, 0.0672296)
     atomic-forces: 34 (0.262222, -0.812246, -0.0493529)  target: (0.206687, -0.731234, 0.0194) diff: (0.0555347, -0.0810116, -0.0687529)
     atomic-forces: 35 (-0.47141, 0.136398, 0.523481)  target: (-0.389984, 0.323361, 0.415863) diff: (-0.081426, -0.186963, 0.107618)
     atomic-forces: 36 (-0.0594129, 0.559088, -0.358659)  target: (-0.216404, 0.930136, -0.154386) diff: (0.156991, -0.371048, -0.204273)
     atomic-forces: 37 (0.154761, -0.071398, -0.53282)  target: (0.108352, -0.07751, -0.42456) diff: (0.0464089, 0.00611197, -0.10826)
     atomic-forces: 38 (-0.0516889, -0.403714, -0.269938)  target: (0.023278, -0.363682, -0.288097) diff: (-0.0749669, -0.0400323, 0.0181592)
     atomic-forces: 39 (-0.371173, -0.511635, 0.119561)  target: (-0.453134, -0.528422, 0.009697) diff: (0.0819613, 0.0167869, 0.109864)
     atomic-forces: 40 (0.0574296, 0.476312, -0.255216)  target: (-0.342157, 0.696116, -0.301097) diff: (0.399587, -0.219804, 0.0458813)
     atomic-forces: 41 (0.166968, 0.101377, -0.8495)  target: (0.066451, 0.228322, -0.832494) diff: (0.100517, -0.126945, -0.0170057)
     atomic-forces: 42 (-0.32522, -0.00273113, 0.179744)  target: (-0.309488, -0.112553, -0.011517) diff: (-0.0157323, 0.109822, 0.191261)
     atomic-forces: 43 (0.569197, -0.87143, -0.545444)  target: (0.650094, -0.997987, -0.620191) diff: (-0.080897, 0.126557, 0.0747468)
     atomic-forces: 44 (1.03115, -0.794872, 0.898057)  target: (1.07316, -0.724437, 0.925215) diff: (-0.042009, -0.0704355, -0.0271584)
     atomic-forces: 45 (-0.106784, -0.284198, -0.347639)  target: (-0.081425, -0.133432, -0.372568) diff: (-0.025359, -0.150766, 0.0249295)
     atomic-forces: 46 (0.216274, 0.0699588, 0.151979)  target: (0.302776, 0.085041, -0.04316) diff: (-0.0865019, -0.0150822, 0.195139)
     atomic-forces: 47 (-0.167086, -0.311571, -0.0309162)  target: (-0.090556, -0.300839, -0.004431) diff: (-0.0765298, -0.0107316, -0.0264852)
     atomic-forces: 48 (0.0277966, 0.240294, -0.203143)  target: (0.092167, 0.124675, 0.034312) diff: (-0.0643704, 0.115619, -0.237455)
     atomic-forces: 49 (-0.171589, 0.758002, -0.680266)  target: (-0.345195, 0.841032, -0.721721) diff: (0.173606, -0.0830302, 0.0414545)
     atomic-forces: 50 (0.357826, -0.0479955, -0.511223)  target: (0.368501, -0.050277, -0.615359) diff: (-0.0106753, 0.00228154, 0.104136)
     atomic-forces: 51 (0.159891, 0.0290247, -0.231367)  target: (0.055164, -0.189338, -0.195583) diff: (0.104727, 0.218363, -0.035784)
     atomic-forces: 52 (0.163053, 0.642868, 1.65922)  target: (-0.075749, 0.527121, 1.78004) diff: (0.238802, 0.115747, -0.120825)
     atomic-forces: 53 (0.511845, -0.658727, 0.365857)  target: (0.541898, -0.711409, 0.181834) diff: (-0.0300527, 0.0526818, 0.184023)
     atomic-forces: 54 (0.493071, -0.0529332, 0.0793007)  target: (0.553274, -0.171524, 0.078761) diff: (-0.0602028, 0.118591, 0.0005397)
     atomic-forces: 55 (0.51952, -0.0112356, -0.586623)  target: (0.537308, -0.058415, -0.590706) diff: (-0.0177877, 0.0471794, 0.00408252)
     atomic-forces: 56 (-0.789751, -0.279881, -0.214553)  target: (-0.905617, -0.309243, -0.441214) diff: (0.115866, 0.0293619, 0.226661)
     atomic-forces: 57 (-0.0967846, -0.348017, 0.0776128)  target: (0.084742, -0.103062, 0.106557) diff: (-0.181527, -0.244955, -0.0289442)
     atomic-forces: 58 (-0.668713, -0.346749, -0.126068)  target: (-0.92762, -0.391232, -0.221772) diff: (0.258907, 0.0444834, 0.0957035)
     atomic-forces: 59 (0.209487, 0.869524, 0.788536)  target: (0.135257, 0.546389, 0.796241) diff: (0.0742298, 0.323135, -0.0077053)
     atomic-forces: 60 (-0.515136, -0.305329, -0.308522)  target: (-0.571838, -0.265444, -0.37153) diff: (0.0567021, -0.0398851, 0.0630076)
     atomic-forces: 61 (0.2348, -0.635519, 0.28006)  target: (0.065378, -0.672956, 0.305579) diff: (0.169422, 0.0374366, -0.0255188)
     atomic-forces: 62 (0.515345, 0.0053188, 0.0376939)  target: (0.653506, 0.134464, 0.250056) diff: (-0.138161, -0.129145, -0.212362)
     atomic-forces: 63 (0.190783, 0.148137, -0.427134)  target: (0.209055, 0.245389, -0.357882) diff: (-0.0182721, -0.0972522, -0.0692521)
     atomic-forces: 64 (0.0155846, 0.543555, 0.0559788)  target: (-0.021169, 0.419954, 0.141328) diff: (0.0367536, 0.123601, -0.0853492)
     atomic-forces: 65 (0.579406, -0.474016, 0.217975)  target: (0.507247, -0.513109, 0.197859) diff: (0.0721593, 0.0390932, 0.0201162)
     atomic-forces: 66 (0.329944, -0.149401, -0.0837658)  target: (0.448518, -0.260137, -0.169269) diff: (-0.118574, 0.110736, 0.0855032)
     atomic-forces: 67 (0.522729, -0.312273, -0.240766)  target: (0.67528, -0.450243, -0.021475) diff: (-0.152551, 0.13797, -0.219291)
     atomic-forces: 68 (0.14821, -0.400847, 0.232665)  target: (0.112356, -0.336715, 0.116801) diff: (0.0358537, -0.0641321, 0.115864)
     atomic-forces: 69 (0.265432, -0.0834331, -0.0671508)  target: (0.145666, -0.004965, -0.135162) diff: (0.119766, -0.0784681, 0.0680112)
     atomic-forces: 70 (-0.207137, 0.212993, -0.171072)  target: (-0.263145, 0.11027, -0.096861) diff: (0.0560075, 0.102723, -0.0742106)
     atomic-forces: 71 (-0.0752059, 0.0265671, 0.0774601)  target: (0.172302, 0.154168, 0.16949) diff: (-0.247508, -0.127601, -0.0920299)
     atomic-forces: 72 (-0.356343, 0.996944, 1.09438)  target: (-0.332318, 1.35523, 1.13993) diff: (-0.0240245, -0.358291, -0.0455458)
     atomic-forces: 73 (0.198465, -0.296941, 0.48067)  target: (0.212875, -0.338335, 0.479521) diff: (-0.0144099, 0.0413945, 0.00114902)
     atomic-forces: 74 (-0.381577, -0.587106, 0.873508)  target: (-0.357274, -0.732232, 0.944657) diff: (-0.0243035, 0.145126, -0.0711485)
     atomic-forces: 75 (0.722082, 0.548087, -0.995088)  target: (0.639521, 0.568852, -1.1035) diff: (0.0825607, -0.020765, 0.108414)
     atomic-forces: 76 (0.0297253, 0.111715, 0.050095)  target: (0.177126, -0.068008, -0.078443) diff: (-0.147401, 0.179723, 0.128538)
     atomic-forces: 77 (0.0388625, -0.0441856, -0.0423665)  target: (0.221226, 0.058974, 0.070614) diff: (-0.182363, -0.10316, -0.112981)
     atomic-forces: 78 (0.346854, -0.0397621, 0.227061)  target: (0.1484, 0.072558, 0.161687) diff: (0.198454, -0.11232, 0.0653741)
     atomic-forces: 79 (-0.290146, 0.137838, -0.135922)  target: (-0.269329, 0.1238, -0.16851) diff: (-0.0208169, 0.0140384, 0.032588)
     atomic-forces: 80 (-0.111844, 0.516816, 0.154062)  target: (-0.04962, 0.422682, 0.213724) diff: (-0.0622242, 0.0941336, -0.0596621)
     atomic-forces: 81 (-0.226306, -0.772262, 0.267295)  target: (-0.037681, -0.893941, 0.527412) diff: (-0.188625, 0.121679, -0.260117)
     atomic-forces: 82 (-0.391114, 0.503578, 0.343748)  target: (-0.336622, 0.691403, 0.088072) diff: (-0.0544924, -0.187825, 0.255676)
     atomic-forces: 83 (0.130545, -0.343924, -0.0923444)  target: (0.071145, -0.43478, -0.084969) diff: (0.0593996, 0.090856, -0.00737545)
     atomic-forces: 84 (0.235146, 0.578413, -0.179488)  target: (0.556286, 0.698769, 0.067986) diff: (-0.32114, -0.120356, -0.247474)
     atomic-forces: 85 (-0.0730325, -0.980867, -0.0347055)  target: (-0.29399, -1.3449, -0.024504) diff: (0.220958, 0.364034, -0.0102015)
     atomic-forces: 86 (-0.16798, 0.58865, 0.545217)  target: (-0.096691, 0.361917, 0.453838) diff: (-0.0712892, 0.226733, 0.0913788)
     atomic-forces: 87 (-0.203764, 0.0782413, -0.186322)  target: (-0.12642, 0.058669, -0.343821) diff: (-0.0773436, 0.0195723, 0.157499)
     atomic-forces: 88 (-0.251534, 0.452508, -0.147439)  target: (-0.25556, 0.34455, -0.082946) diff: (0.00402595, 0.107958, -0.064493)
     atomic-forces: 89 (-0.133468, -0.292651, -0.300043)  target: (0.005, -0.224069, -0.118773) diff: (-0.138468, -0.0685821, -0.18127)
     atomic-forces: 90 (0.00141876, 0.103922, -0.223038)  target: (0.05258, -0.034447, -0.290685) diff: (-0.0511612, 0.138369, 0.0676467)
     atomic-forces: 91 (0.545554, 0.351727, 0.160896)  target: (0.649997, 0.422734, 0.337386) diff: (-0.104443, -0.0710068, -0.17649)
     atomic-forces: 92 (0.0532138, 0.424912, -0.478073)  target: (0.041069, 0.377757, -0.511916) diff: (0.0121448, 0.0471549, 0.0338427)
     atomic-forces: 93 (0.695358, 0.492615, 0.565974)  target: (0.81086, 0.489116, 0.604869) diff: (-0.115502, 0.00349904, -0.0388948)
     atomic-forces: 94 (0.125312, 0.334563, 0.146411)  target: (0.006023, 0.168888, 0.268677) diff: (0.119289, 0.165675, -0.122266)
     atomic-forces: 95 (0.0235158, -0.0861169, 0.303221)  target: (0.002429, -0.138103, 0.198736) diff: (0.0210868, 0.0519861, 0.104485)
     atomic-forces: 96 (-0.990952, -0.0236961, -0.211141)  target: (-1.22385, 0.082858, -0.455377) diff: (0.232901, -0.106554, 0.244236)
     atomic-forces: 97 (-0.638872, -0.207811, -0.284482)  target: (-0.673309, -0.215347, -0.1992) diff: (0.0344368, 0.00753645, -0.0852823)
     atomic-forces: 98 (0.692589, 0.168846, 0.739336)  target: (0.931842, 0.406538, 0.677809) diff: (-0.239253, -0.237692, 0.061527)
     atomic-forces: 99 (0.118111, -0.683189, 0.233)  target: (0.193998, -0.646762, 0.042783) diff: (-0.0758872, -0.0364272, 0.190217)
     atomic-forces: 100 (0.105673, 0.663475, 0.266116)  target: (-0.105746, 1.03825, 0.430883) diff: (0.211419, -0.374772, -0.164767)
     atomic-forces: 101 (-0.328674, -0.396204, -0.29069)  target: (-0.354845, -0.58193, -0.390469) diff: (0.0261705, 0.185726, 0.099779)
     atomic-forces: 102 (-0.025577, 0.0350942, 0.277553)  target: (0.062529, 0.013908, 0.085025) diff: (-0.088106, 0.0211862, 0.192528)
     atomic-forces: 103 (-0.477339, -0.108206, -0.552875)  target: (-0.597913, -0.013066, -0.405767) diff: (0.120574, -0.09514, -0.147108)
     atomic-forces: 104 (0.0402482, 0.25811, -0.5136)  target: (-0.092031, 0.371993, -0.393809) diff: (0.132279, -0.113883, -0.119791)
     atomic-forces: 105 (-1.11731, -0.105959, -0.843276)  target: (-0.966542, -0.022977, -0.817173) diff: (-0.150764, -0.0829824, -0.0261032)
     atomic-forces: 106 (-0.032776, -0.0547372, 0.47995)  target: (0.112135, -0.068345, 0.536236) diff: (-0.144911, 0.0136078, -0.0562858)
     atomic-forces: 107 (0.724851, 0.168607, -0.424385)  target: (0.743328, -0.240406, -0.282273) diff: (-0.0184766, 0.409013, -0.142112)

-------------------------------------------------------
Writing tabulated 'eam/fs' file Al.eam.fs:
  Maximum electron density in all structures is 0.283741; export range for embedding energy function is set to 0.567482
  Exporting tabulated EAM functions for atom type 'Al' (mass=26.981, atomic number=13)
-------------------------------------------------------