Fitting an analytic bond-order potential (ABOP)

An analytic bond-order potential (ABOP) for cobalt [PetGreWah15] is refitted using a molecular dynamics (MD) snapshot of liquid Co calculated with VASP. This scripts demonstrates how to use the ABOP potential type and how to perform force matching [ErcAda94].

Location

examples/fitting_ABOP_potential

Input files

  • main.xml: main input file

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    <?xml version='1.0' encoding='iso-8859-1'?>
<job>

  <name>Co ABOP potential fitting</name>

  <verbosity>medium</verbosity>

  <fitting>
    <BFGS conv-threshold='1e-16' max-iter='200' gradient-epsilon='1e-8' />
  </fitting>

  <atom-types>
    <species>Co</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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    <abop id='Co potential' species-a='*' species-b='*'>

  <param-file>Co.tersoff</param-file>

  <fit-dof>
    <r0 tag='CoCoCo' enabled='true' />
    <D0 tag='CoCoCo' enabled='true' />
    <beta tag='CoCoCo' enabled='true' />
    <S tag='CoCoCo' enabled='true' />
    <gamma tag='CoCoCo' enabled='true'/>
    <c tag='CoCoCo' enabled='true'/>
    <d tag='CoCoCo' enabled='true'/>
    <h tag='CoCoCo' enabled='true' min='-1.0'/>
    <twomu tag='CoCoCo' enabled='true'/>
  </fit-dof>

</abop>

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

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    <group>

  <dimer-structure id='dimer' relative-weight='0.1'>
    <atom-type-a>Co</atom-type-a>
    <atom-type-b>Co</atom-type-b>
    <atom-distance>2.0</atom-distance>
    <properties>
      <atom-distance fit='true' min='1.0' max='3.0' target='2.0' />
    </properties>
  </dimer-structure>
  
  <fcc-lattice id='FCC'>
    <atom-type>Co</atom-type>
    <lattice-parameter>3.56</lattice-parameter>
    <properties>
      <lattice-parameter relative-weight='1' fit='true' min='2.5' max='4.5' target='3.56' />
      <atomic-energy relative-weight='1' fit='true' target='-4.37' />
      <bulk-modulus target='198' relative-weight='1'/>
      <C11/>
      <C12/>
      <C44/>
    </properties>
  </fcc-lattice>

  <user-structure id='POSCAR_0_forces_OUTCAR_108_better'>
    <poscar-file>POSCAR_0_forces_OUTCAR_108_better</poscar-file>
    <properties>
      <atomic-forces fit='true' output-all='true' />
    </properties>
  </user-structure>

</group>

  • POSCAR_0_forces_OUTCAR_108_better: file with input configuration and forces

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    Co 
 1.0000000000000000
    11.1747549999999993    0.0000000000000000    0.0000000000000000
     0.0000000000000000   11.1747549999999993    0.0000000000000000
     0.0000000000000000    0.0000000000000000   11.1747549999999993
 108
Cartesian
  7.0434599999999996  9.1340000000000003 10.7359700000000000 0.155582 0.813100 -0.061871
  0.8352900000000000  3.9516100000000001  4.5502399999999996 -0.119129 0.468730 0.227930
 10.4881100000000007  7.5077499999999997  9.5084499999999998 0.250700 0.512542 -0.120337
  2.0573600000000001  7.0358799999999997 10.2841000000000005 -0.309721 -0.004680 0.351311
  3.0530900000000005  8.2085399999999993  4.2272200000000000 -0.372652 -0.877118 0.347429
 10.9962800000000005  7.6064900000000000  1.0423700000000000 1.233936 0.659838 -0.800730
  5.0238899999999997  4.9179899999999996  0.2240000000000000 -0.036396 0.035179 -0.040131
  1.1067400000000001  7.1743300000000003  7.9485599999999996 0.323392 0.527843 0.082871
  4.4405700000000001  6.8933299999999997 10.2123600000000003 -0.623540 1.187574 0.792606
  9.3463100000000008  2.8232900000000001  2.9976500000000001 0.434292 0.127488 0.567844
  8.9989600000000003  1.9911200000000002  0.6634300000000000 0.342876 0.542132 0.335041
  7.5349099999999991  8.7918500000000002  7.5699500000000013 0.135896 -0.463648 -0.644566
  8.8682300000000005  0.1852500000000000 10.2370699999999992 0.372399 0.384708 -0.424134
  6.6757700000000000  5.8662099999999997  2.1460400000000002 0.012389 0.447715 -0.013115
 10.6639099999999996  5.1416199999999996  2.4784899999999999 0.540394 -0.112726 0.044085
  7.2996999999999996  4.3428100000000001  7.9216600000000001 0.478825 0.416429 -0.164223
  4.4733999999999998  1.4277199999999999 10.6484500000000004 -0.477215 1.108136 0.305128
  0.5445500000000000  5.3826400000000003  9.3965700000000005 0.197407 -0.892806 -0.208720
 10.0205500000000001  1.3501200000000000  8.4362600000000008 -0.380938 0.036022 0.026704
  7.8699800000000000  2.9165800000000002  5.0398100000000001 -0.500473 -0.727627 -0.131357
  9.8421500000000002  7.5641100000000003  7.0791500000000003 -0.066367 -0.393630 -0.270582
  5.8429900000000004  3.6055500000000005  9.5355200000000000 -1.132268 -0.998019 -0.026171
  5.5558500000000004  2.7614700000000001  4.4105600000000003 0.180179 -0.496927 -0.373033
  3.8659699999999995  9.4499099999999991  2.4234900000000001 -0.074082 0.767951 1.127943
  2.9988899999999998  8.7137100000000007  6.6406299999999998 -0.540713 1.033640 -1.240263
  8.5957000000000008  4.3830499999999999  1.4039400000000000 0.619747 0.361881 0.382307
  5.5911299999999997  7.9574800000000003  3.7756799999999999 0.158804 0.442652 0.563632
 10.9434199999999997 11.0843699999999998  4.9370000000000003 -0.301255 -0.760429 -0.240367
  3.3954900000000001  9.3426700000000000  0.1712300000000000 -0.539244 -0.272780 0.590966
  3.9784500000000000  4.3806500000000002  5.1511600000000000 -0.969369 -0.012277 0.998326
  4.7197600000000000  5.0446299999999997  7.9065000000000003 0.911827 0.451515 -0.808280
  9.7192799999999995  5.4134300000000000  8.2074999999999996 -0.674653 -0.346549 0.239509
 11.0941399999999994  0.8139600000000001 10.7843999999999998 0.606540 -0.078256 -0.057360
  7.8551900000000003  2.3537300000000001  9.5286799999999996 0.566054 0.558597 0.941427
  6.2872500000000011  5.8711700000000002  9.6596299999999999 -0.758012 1.306002 -1.343104
  5.5444599999999999  1.2744100000000000  8.4365400000000008 0.415042 -0.373517 0.005291
  1.0832700000000000  9.5239100000000008  7.5636299999999999 -0.812853 1.221381 0.591105
 10.1386199999999995  9.4068100000000001  2.5009399999999999 -0.075620 1.967740 -1.359754
  5.3281999999999998  8.5632599999999996  8.4178599999999992 0.399349 -0.230236 0.863379
  6.0727599999999997 10.7614500000000000  3.5496200000000000 -0.646803 0.364307 -0.885847
  1.1678999999999999  9.9179399999999998  1.3438800000000000 -0.680936 -0.008341 -0.697072
  4.8452500000000001 10.4461399999999998 10.0235199999999995 0.578120 -0.491114 -0.727104
  0.0047000000000000  3.0200999999999998  1.4581900000000001 0.095198 -0.415227 -0.489994
  2.4863400000000002  4.2996900000000000  7.3467900000000004 -0.382254 0.020012 -0.080687
  3.6479500000000002  0.8905100000000000  3.8170799999999998 -0.305143 0.106563 -0.331108
  7.8884800000000004  7.1514899999999999  0.4958800000000000 -0.442709 -0.086275 0.530144
  9.3375800000000009  8.9479600000000001  4.4265600000000003 -0.253707 -0.401150 1.338627
  8.0577199999999998  6.9449899999999989  4.8438900000000000 -0.970428 0.448503 0.571141
  0.4723000000000000  8.0186200000000003  3.3887000000000000 0.904710 -0.483080 0.241896
  1.8553299999999999  2.9515999999999996  9.8358899999999991 -1.011479 -0.926454 -0.314562
  8.0672700000000006 10.7290700000000001  8.2469999999999999 -0.239265 1.733957 -0.239040
  9.8649199999999997  9.6689600000000002  0.1680300000000000 0.618635 -1.023226 -0.214404
  9.9147499999999997  3.5205400000000004 10.1657499999999992 0.769035 -0.145193 0.113327
  7.5427700000000000  9.0123300000000004  2.3461400000000001 -0.051808 -0.495027 0.040754
  5.2675700000000001  4.0047400000000000  2.3464299999999998 0.341824 -0.498625 0.295604
  2.1523599999999998 11.0793300000000006  5.6894099999999996 -0.415434 0.500927 0.572096
  1.3123199999999999  4.5562699999999996  0.2374300000000000 -0.531435 0.977852 0.633591
  4.2587700000000002 10.2043800000000005  5.2247800000000000 -0.182872 -1.053994 -1.630430
  3.0558700000000001  3.6740399999999998  3.1332200000000001 -0.537108 -0.167007 -0.118399
  9.5648900000000001  1.3806000000000000  6.0561999999999996 -0.206402 0.378664 -0.174204
  3.3016000000000001  4.7688600000000001  9.6684400000000004 -0.517162 0.245663 0.546652
  8.8922600000000003  0.5668600000000000  3.6050700000000000 -0.219906 -0.450082 -0.023939
  0.1806900000000000  3.0416699999999994  7.2425199999999990 0.395052 0.242863 0.162348
  2.3461699999999999  2.3518300000000001  5.9128800000000004 -0.207494 0.008267 -0.187676
  1.2205800000000000  0.9044200000000000  8.0021100000000001 -0.506102 -0.187975 -0.641705
  2.2474300000000000  0.8531100000000000  1.0976100000000000 0.040173 -0.016357 0.186265
  2.9968900000000005  9.0395800000000008  9.0946200000000008 -0.296937 0.071814 0.022914
  7.0861599999999996  1.9654199999999999  2.3610099999999998 0.562509 -0.290832 0.734039
  2.2526500000000000  7.7621300000000000  1.5977900000000003 -0.068572 0.032171 0.580704
  3.7350599999999998 10.8867300000000000  7.8707000000000003 -0.718563 0.039295 -1.000387
  5.1886700000000001  7.7144499999999994  1.5670200000000001 -0.146797 -0.102187 -1.337671
  4.5829700000000004  1.2935000000000001  5.9665299999999988 -0.257118 -0.617146 0.498261
 10.2043499999999998  6.1998000000000006  4.5786199999999999 0.730595 -0.271759 0.647068
  9.7675599999999996  3.8911199999999995  5.8192899999999996 0.228215 0.469615 -0.123143
 10.3340200000000006 10.0533199999999994  8.9221500000000002 -0.403146 0.437697 -0.204203
  7.0371199999999998  6.5972799999999996  7.0897299999999994 -0.164075 -0.557629 -0.104206
  9.6517300000000006  9.8352299999999993  6.6665900000000002 0.310108 0.653899 -0.193910
  3.2677999999999998  2.0219600000000000  8.2942400000000003 0.823733 0.750040 -0.545338
  6.6915399999999998  0.6185900000000000 10.6790099999999999 -0.437458 0.088788 0.395643
  5.6924199999999994 10.3322900000000004  6.8201400000000003 1.348249 0.149518 1.189162
  0.3402500000000000  5.5068299999999999  6.6134000000000004 -0.085349 -0.589519 -0.753710
  7.5952200000000003  2.0463300000000002  7.3662200000000002 0.267639 -0.538183 -0.901566
  0.7245700000000000  8.1218900000000005  5.7315399999999999 -0.096125 -0.347164 -0.377161
  4.9984700000000002  7.6319799999999995  6.3368799999999990 0.930393 -0.535057 -1.575263
  8.0474099999999993  4.9184000000000001  3.7513000000000001 1.145669 -0.322450 -0.285542
  1.8562300000000000 10.1723599999999994  3.5412800000000000 0.034550 -0.169353 0.105354
  6.1391500000000008  5.1803800000000004  5.0365399999999996 0.230971 0.243551 0.490842
  1.8926600000000000  5.9922599999999999  3.3895400000000002 -0.020317 -0.289252 0.269309
  3.4542099999999993  7.0669899999999988  8.0200399999999998 0.224894 -1.731541 1.427247
  4.8876900000000001  1.7226600000000001  1.9035200000000001 -0.935090 -0.557507 -0.118120
  9.4176500000000001  7.1826700000000008  2.5731999999999999 -1.453774 -0.334899 0.131350
  2.6693500000000001  6.2764100000000003  5.9763099999999998 -0.261236 0.370050 -0.731913
  8.1288099999999996  7.2452800000000002  9.2782800000000005 0.303743 0.031943 -0.412116
  2.5100699999999998  0.2733700000000000  9.7766900000000003 -0.336783 -0.186420 1.259865
  3.0101200000000001  3.0296900000000000  0.7294000000000000 0.821070 0.297990 0.043458
  1.1684099999999999  1.3348100000000001  3.5869100000000000 0.680321 0.745138 0.416298
  8.0227799999999991  4.9340200000000003 10.4499300000000002 0.063882 -1.085339 -0.803266
  6.7050700000000001  3.3840400000000002  0.5708700000000000 -0.103468 -0.841943 -0.486628
  9.8431499999999996  6.0119999999999987 11.0821100000000001 1.076931 -0.960120 0.405132
  8.3214699999999997 11.0176599999999993  1.2486900000000001 -1.040732 -0.326291 1.178956
  6.9618399999999996  9.3982299999999999  5.1215400000000004 0.811407 -1.795051 -0.023096
 10.9287899999999993  0.6185400000000000  2.0273900000000000 -0.615040 -0.213675 -0.201199
  4.4266100000000002  5.9160899999999996  3.3190400000000002 -0.369999 0.347751 0.400513
  5.6105000000000009 10.3428299999999993  1.2126699999999999 0.543887 -0.011198 -0.352230
  5.5053999999999998  3.1623199999999998  6.8347899999999990 0.161988 0.335147 -0.235046
  3.1263200000000002  5.6923899999999996  1.2712600000000001 -0.037715 -0.406932 -0.188158
  0.8246800000000000  9.1984300000000001 10.1833600000000004 1.058614 -0.033359 0.583438
  7.0800599999999996  0.4778899999999999  5.4066799999999997 0.483494 1.534372 0.641310

  • Co.tersoff: initial parameter set in Lammps/Tersoff format

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    # e1 e2 e3 m gamma lambda3 c d costheta0 n
#          beta lambda2 B R D lambda1 A

Co Co Co 1 5.4617271e-5 0.80576554 41.920279 0.8024642 0.9 1
         1 1.799557574525 296.5741899405 3.0 0.2 2.553767450248 1023.983925477

# Optimized for liquid:
#Co Co Co 1 5.39281e-05 0.825988 41.920279 0.8024642 1.0038036 1
#         1 1.96076 296.574 3.0 0.2 2.68217 1023.98

# With no angularity:
#Co Co Co 1 0.2 0.80576554 0.0 0.8024642 1.0038036 1
#         1 1.799557574525 296.5741899405 3.0 0.2 2.553767450248 1023.983925477

# With no angularity:
#Co Co Co 1 0.1 2.0 0 0.5 1. 1
#         1 3 1.0 3.5 0.3 2.5 129

# With angularity:
#Co Co Co 1 0.03 2.38201 0.5 0.5 1. 1
#         1 1.70342 100 3.2 0.3 2.46517 300

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=9):
   Co[Tersoff].r0[CoCoCo]: 2.10709 [0:]
   Co[Tersoff].D0[CoCoCo]: 1.97549 [0:]
   Co[Tersoff].beta[CoCoCo]: 1.51586
   Co[Tersoff].S[CoCoCo]: 1.41911 [0:]
   Co[Tersoff].gamma[CoCoCo]: 5.46173e-05 [0:]
   Co[Tersoff].c[CoCoCo]: 41.9203
   Co[Tersoff].d[CoCoCo]: 0.802464 [0:]
   Co[Tersoff].h[CoCoCo]: -0.9 [-1:]
   Co[Tersoff].twomu[CoCoCo]: 0.805766 [0:]
-------------------------------------------------------
-------------------------------------------------------
Number of properties being fitted: 4
-------------------------------------------------------
  iter= 1 residual= 189.235 grad= 6.23962e+07
  iter= 2 residual= 124269 grad= 1.98238e+09
  iter= 3 residual= 743.447 grad= 1.57258e+08
  iter= 4 residual= 82.5479 grad= 4.11301e+06
  iter= 5 residual= 82.5479 grad= 4.11301e+06
  iter= 6 residual= 82.6833 grad= 3.96005e+06
  iter= 7 residual= 82.2215 grad= 1.79222e+06
  iter= 8 residual= 82.2215 grad= 1.79222e+06
  iter= 9 residual= 83.335 grad= 5.94393e+06
  iter= 10 residual= 82.1785 grad= 291247
-------------------------------------------------------
Potential parameters being optimized (#dof=9):
   Co[Tersoff].r0[CoCoCo]: 2.10709 [0:]
   Co[Tersoff].D0[CoCoCo]: 1.97792 [0:]
   Co[Tersoff].beta[CoCoCo]: 1.51584
   Co[Tersoff].S[CoCoCo]: 1.42749 [0:]
   Co[Tersoff].gamma[CoCoCo]: 5.47542e-05 [0:]
   Co[Tersoff].c[CoCoCo]: 41.9201
   Co[Tersoff].d[CoCoCo]: 0.814954 [0:]
   Co[Tersoff].h[CoCoCo]: -0.896517 [-1:]
   Co[Tersoff].twomu[CoCoCo]: 0.805774 [0:]
-------------------------------------------------------
  iter= 11 residual= 82.1785 grad= 291247
  iter= 12 residual= 84.521 grad= 8.46136e+06
  iter= 13 residual= 82.2593 grad= 1.08186e+06
  iter= 14 residual= 82.1859 grad= 28061.5
  iter= 15 residual= 82.1797 grad= 238962
  iter= 16 residual= 82.1787 grad= 280781
  iter= 17 residual= 82.1786 grad= 289158
  iter= 18 residual= 82.1785 grad= 290832
  iter= 19 residual= 82.1785 grad= 291172
  iter= 20 residual= 82.1785 grad= 291234
-------------------------------------------------------
Potential parameters being optimized (#dof=9):
   Co[Tersoff].r0[CoCoCo]: 2.10709 [0:]
   Co[Tersoff].D0[CoCoCo]: 1.97792 [0:]
   Co[Tersoff].beta[CoCoCo]: 1.51584
   Co[Tersoff].S[CoCoCo]: 1.42749 [0:]
   Co[Tersoff].gamma[CoCoCo]: 5.47542e-05 [0:]
   Co[Tersoff].c[CoCoCo]: 41.9201
   Co[Tersoff].d[CoCoCo]: 0.814954 [0:]
   Co[Tersoff].h[CoCoCo]: -0.896517 [-1:]
   Co[Tersoff].twomu[CoCoCo]: 0.805774 [0:]
-------------------------------------------------------
  iter= 21 residual= 82.1785 grad= 291250
  iter= 22 residual= 82.1785 grad= 291246
  iter= 23 residual= 82.1785 grad= 291245
  iter= 24 residual= 82.1785 grad= 291243
  iter= 25 residual= 82.1785 grad= 291242
  iter= 26 residual= 82.1785 grad= 291245
  iter= 27 residual= 82.1785 grad= 291250
  iter= 28 residual= 82.1785 grad= 291250
-------------------------------------------------------
Potential parameters being optimized (#dof=9):
   Co[Tersoff].r0[CoCoCo]: 2.10709 [0:]
   Co[Tersoff].D0[CoCoCo]: 1.97792 [0:]
   Co[Tersoff].beta[CoCoCo]: 1.51584
   Co[Tersoff].S[CoCoCo]: 1.42749 [0:]
   Co[Tersoff].gamma[CoCoCo]: 5.47542e-05 [0:]
   Co[Tersoff].c[CoCoCo]: 41.9201
   Co[Tersoff].d[CoCoCo]: 0.814954 [0:]
   Co[Tersoff].h[CoCoCo]: -0.896517 [-1:]
   Co[Tersoff].twomu[CoCoCo]: 0.805774 [0:]
-------------------------------------------------------
Fitting process complete.
-------------------------------------------------------
Computing structure properties
Structure 'dimer':
   total-energy: -1.97792 eV
   atomic-energy: -0.988959 eV/atom
   total-volume: 46.7754 A^3
   atomic-volume: 23.3877 A^3/atom
   atom-distance: 2.10709 A (target: 2 A) Abs. weight: 0.047619; Tolerance: 0.005; Weighted residual: 21.8432 (relaxed) [1:3]
Structure 'FCC':
   total-energy: -4.34754 eV
   atomic-energy: -4.34754 eV/atom (target: -4.37 eV/atom) Abs. weight: 0.238095; Tolerance: 0.01; Weighted residual: 1.20071
   total-volume: 11.0374 A^3
   atomic-volume: 11.0374 A^3/atom
   bulk-modulus: 201.264 GPa
   C11: 270.469 GPa
   C12: 166.665 GPa
   C44: 107.868 GPa
   lattice-parameter: 3.53434 A (target: 3.56 A) Abs. weight: 0.238095; Tolerance: 0.005; Weighted residual: 6.2703 (relaxed) [2.5:4.5]
Structure 'POSCAR_0_forces_OUTCAR_108_better':
   total-energy: -417.544 eV
   atomic-energy: -3.86615 eV/atom
   total-volume: 1395.45 A^3
   atomic-volume: 12.9208 A^3/atom
   atomic-forces avg/max: 0.722458 3.1639 eV/A (target: 0.481263 1.96774 eV/A; Abs. weight: 0.47619; Normalized residual: 1.01386 eV/A ); Weighted residual: 52.8643
     atomic-forces: 0 (0.906575, 2.05423, 0.933446)  target: (0.155582, 0.8131, -0.061871) diff: (0.750993, 1.24113, 0.995317)
     atomic-forces: 1 (-1.02516, 0.391242, 1.44175)  target: (-0.119129, 0.46873, 0.22793) diff: (-0.906029, -0.0774882, 1.21382)
     atomic-forces: 2 (0.648111, 0.588802, 0.0547847)  target: (0.2507, 0.512542, -0.120337) diff: (0.397411, 0.0762605, 0.175122)
     atomic-forces: 3 (-0.478051, 0.0916263, 0.555039)  target: (-0.309721, -0.00468, 0.351311) diff: (-0.16833, 0.0963063, 0.203728)
     atomic-forces: 4 (0.0618657, -1.47393, 0.509274)  target: (-0.372652, -0.877118, 0.347429) diff: (0.434518, -0.596807, 0.161845)
     atomic-forces: 5 (1.60939, 1.01739, -0.444248)  target: (1.23394, 0.659838, -0.80073) diff: (0.375456, 0.357549, 0.356482)
     atomic-forces: 6 (-0.0468518, 0.166171, 0.0863603)  target: (-0.036396, 0.035179, -0.040131) diff: (-0.0104558, 0.130992, 0.126491)
     atomic-forces: 7 (0.454386, 1.45033, 0.311826)  target: (0.323392, 0.527843, 0.082871) diff: (0.130994, 0.922486, 0.228955)
     atomic-forces: 8 (-1.75639, 0.901373, 0.232939)  target: (-0.62354, 1.18757, 0.792606) diff: (-1.13285, -0.286201, -0.559667)
     atomic-forces: 9 (0.517517, 0.0250569, 0.229524)  target: (0.434292, 0.127488, 0.567844) diff: (0.0832246, -0.102431, -0.33832)
     atomic-forces: 10 (-0.218883, 0.494162, 0.00510604)  target: (0.342876, 0.542132, 0.335041) diff: (-0.561759, -0.0479698, -0.329935)
     atomic-forces: 11 (-0.386622, -1.24173, -1.5696)  target: (0.135896, -0.463648, -0.644566) diff: (-0.522518, -0.778084, -0.925031)
     atomic-forces: 12 (0.104318, 0.144564, -0.314678)  target: (0.372399, 0.384708, -0.424134) diff: (-0.268081, -0.240144, 0.109456)
     atomic-forces: 13 (-0.862031, -0.18449, 0.335178)  target: (0.012389, 0.447715, -0.013115) diff: (-0.87442, -0.632205, 0.348293)
     atomic-forces: 14 (-0.417686, 0.00806852, -0.365016)  target: (0.540394, -0.112726, 0.044085) diff: (-0.95808, 0.120795, -0.409101)
     atomic-forces: 15 (0.0550021, 0.542933, 0.719132)  target: (0.478825, 0.416429, -0.164223) diff: (-0.423823, 0.126504, 0.883355)
     atomic-forces: 16 (-1.00491, 0.709649, 0.278758)  target: (-0.477215, 1.10814, 0.305128) diff: (-0.527691, -0.398487, -0.02637)
     atomic-forces: 17 (0.624148, -0.99811, -0.481736)  target: (0.197407, -0.892806, -0.20872) diff: (0.426741, -0.105304, -0.273016)
     atomic-forces: 18 (-0.904892, -0.169178, 0.55926)  target: (-0.380938, 0.036022, 0.026704) diff: (-0.523954, -0.2052, 0.532556)
     atomic-forces: 19 (-1.19328, -1.53738, -0.862812)  target: (-0.500473, -0.727627, -0.131357) diff: (-0.692811, -0.809751, -0.731455)
     atomic-forces: 20 (-0.948751, -1.02081, -1.01283)  target: (-0.066367, -0.39363, -0.270582) diff: (-0.882384, -0.627182, -0.742252)
     atomic-forces: 21 (-0.910588, -0.463671, -0.382334)  target: (-1.13227, -0.998019, -0.026171) diff: (0.22168, 0.534348, -0.356163)
     atomic-forces: 22 (-0.518718, -0.376537, -1.16373)  target: (0.180179, -0.496927, -0.373033) diff: (-0.698897, 0.12039, -0.790696)
     atomic-forces: 23 (-0.382109, 0.898713, 1.60765)  target: (-0.074082, 0.767951, 1.12794) diff: (-0.308027, 0.130762, 0.479708)
     atomic-forces: 24 (0.0881327, 0.653026, -0.091002)  target: (-0.540713, 1.03364, -1.24026) diff: (0.628846, -0.380614, 1.14926)
     atomic-forces: 25 (1.79002, -0.513907, -0.122006)  target: (0.619747, 0.361881, 0.382307) diff: (1.17027, -0.875788, -0.504313)
     atomic-forces: 26 (0.675984, 0.883489, 0.640827)  target: (0.158804, 0.442652, 0.563632) diff: (0.51718, 0.440837, 0.0771949)
     atomic-forces: 27 (0.125843, -0.773911, -1.99547)  target: (-0.301255, -0.760429, -0.240367) diff: (0.427098, -0.0134819, -1.75511)
     atomic-forces: 28 (-1.13061, -0.882771, 0.236539)  target: (-0.539244, -0.27278, 0.590966) diff: (-0.591362, -0.609991, -0.354427)
     atomic-forces: 29 (-0.18943, -0.291152, 1.27297)  target: (-0.969369, -0.012277, 0.998326) diff: (0.779939, -0.278875, 0.274647)
     atomic-forces: 30 (1.36995, 1.78923, -0.768742)  target: (0.911827, 0.451515, -0.80828) diff: (0.45812, 1.33771, 0.0395376)
     atomic-forces: 31 (-0.597501, -0.138314, 1.5431)  target: (-0.674653, -0.346549, 0.239509) diff: (0.077152, 0.208235, 1.30359)
     atomic-forces: 32 (0.889162, -0.265557, 0.119261)  target: (0.60654, -0.078256, -0.05736) diff: (0.282622, -0.187301, 0.176621)
     atomic-forces: 33 (0.471633, 0.23365, 1.07731)  target: (0.566054, 0.558597, 0.941427) diff: (-0.0944213, -0.324947, 0.135884)
     atomic-forces: 34 (0.0551174, 0.606657, -1.51501)  target: (-0.758012, 1.306, -1.3431) diff: (0.813129, -0.699345, -0.171902)
     atomic-forces: 35 (0.613283, -0.457352, 0.274414)  target: (0.415042, -0.373517, 0.005291) diff: (0.198241, -0.0838346, 0.269123)
     atomic-forces: 36 (-0.238079, 1.1136, 0.619787)  target: (-0.812853, 1.22138, 0.591105) diff: (0.574774, -0.107785, 0.0286823)
     atomic-forces: 37 (-0.1761, 2.33086, -1.42632)  target: (-0.07562, 1.96774, -1.35975) diff: (-0.10048, 0.36312, -0.066568)
     atomic-forces: 38 (-0.657291, -0.0270007, -0.0518273)  target: (0.399349, -0.230236, 0.863379) diff: (-1.05664, 0.203235, -0.915206)
     atomic-forces: 39 (-0.606865, 0.313435, -1.49439)  target: (-0.646803, 0.364307, -0.885847) diff: (0.0399378, -0.0508717, -0.608544)
     atomic-forces: 40 (-0.707306, -0.817066, -0.396124)  target: (-0.680936, -0.008341, -0.697072) diff: (-0.02637, -0.808725, 0.300948)
     atomic-forces: 41 (0.72091, -0.147, -0.927262)  target: (0.57812, -0.491114, -0.727104) diff: (0.14279, 0.344114, -0.200158)
     atomic-forces: 42 (-1.29642, -1.27707, -0.675317)  target: (0.095198, -0.415227, -0.489994) diff: (-1.39161, -0.861848, -0.185323)
     atomic-forces: 43 (-0.712183, -0.184551, 1.3763)  target: (-0.382254, 0.020012, -0.080687) diff: (-0.329929, -0.204563, 1.45698)
     atomic-forces: 44 (-1.15811, 0.252107, 0.00451997)  target: (-0.305143, 0.106563, -0.331108) diff: (-0.852972, 0.145544, 0.335628)
     atomic-forces: 45 (-0.947673, -0.992649, 0.306315)  target: (-0.442709, -0.086275, 0.530144) diff: (-0.504964, -0.906374, -0.223829)
     atomic-forces: 46 (0.4375, -1.14237, 1.43085)  target: (-0.253707, -0.40115, 1.33863) diff: (0.691207, -0.741219, 0.0922236)
     atomic-forces: 47 (-0.810842, 1.07, 0.39333)  target: (-0.970428, 0.448503, 0.571141) diff: (0.159586, 0.621497, -0.177811)
     atomic-forces: 48 (0.632243, -0.185677, -0.716907)  target: (0.90471, -0.48308, 0.241896) diff: (-0.272467, 0.297403, -0.958803)
     atomic-forces: 49 (-0.799005, -0.575162, -1.52947)  target: (-1.01148, -0.926454, -0.314562) diff: (0.212474, 0.351292, -1.21491)
     atomic-forces: 50 (-0.426175, 2.81893, 0.456549)  target: (-0.239265, 1.73396, -0.23904) diff: (-0.18691, 1.08498, 0.695589)
     atomic-forces: 51 (0.974543, -0.662681, -0.278116)  target: (0.618635, -1.02323, -0.214404) diff: (0.355908, 0.360545, -0.0637122)
     atomic-forces: 52 (0.940994, 0.387477, 1.53766)  target: (0.769035, -0.145193, 0.113327) diff: (0.171959, 0.53267, 1.42433)
     atomic-forces: 53 (-0.646766, -0.372248, 0.214436)  target: (-0.051808, -0.495027, 0.040754) diff: (-0.594958, 0.122779, 0.173682)
     atomic-forces: 54 (-1.13029, -0.280997, 0.3693)  target: (0.341824, -0.498625, 0.295604) diff: (-1.47212, 0.217628, 0.0736959)
     atomic-forces: 55 (0.0987654, 0.797203, 0.460974)  target: (-0.415434, 0.500927, 0.572096) diff: (0.514199, 0.296276, -0.111122)
     atomic-forces: 56 (-0.788394, 0.904988, -0.164062)  target: (-0.531435, 0.977852, 0.633591) diff: (-0.256959, -0.072864, -0.797653)
     atomic-forces: 57 (-0.27122, -1.82996, -2.58057)  target: (-0.182872, -1.05399, -1.63043) diff: (-0.0883478, -0.775963, -0.950139)
     atomic-forces: 58 (1.1791, -1.1216, -0.0727402)  target: (-0.537108, -0.167007, -0.118399) diff: (1.71621, -0.95459, 0.0456588)
     atomic-forces: 59 (-0.727593, 0.402929, -0.209509)  target: (-0.206402, 0.378664, -0.174204) diff: (-0.521191, 0.0242649, -0.0353046)
     atomic-forces: 60 (-1.07289, 0.536671, 1.91285)  target: (-0.517162, 0.245663, 0.546652) diff: (-0.555724, 0.291008, 1.3662)
     atomic-forces: 61 (-0.674252, -0.603924, 0.831663)  target: (-0.219906, -0.450082, -0.023939) diff: (-0.454346, -0.153842, 0.855602)
     atomic-forces: 62 (0.941799, 0.823392, -1.10591)  target: (0.395052, 0.242863, 0.162348) diff: (0.546747, 0.580529, -1.26826)
     atomic-forces: 63 (-0.114787, -0.446469, -0.576555)  target: (-0.207494, 0.008267, -0.187676) diff: (0.0927068, -0.454736, -0.388879)
     atomic-forces: 64 (-0.111248, 0.154132, -0.355202)  target: (-0.506102, -0.187975, -0.641705) diff: (0.394854, 0.342107, 0.286503)
     atomic-forces: 65 (0.540508, -0.386006, 0.772428)  target: (0.040173, -0.016357, 0.186265) diff: (0.500335, -0.369649, 0.586163)
     atomic-forces: 66 (-0.522467, -0.660681, -0.13837)  target: (-0.296937, 0.071814, 0.022914) diff: (-0.22553, -0.732495, -0.161284)
     atomic-forces: 67 (1.6, 0.41754, 1.49591)  target: (0.562509, -0.290832, 0.734039) diff: (1.03749, 0.708372, 0.761871)
     atomic-forces: 68 (0.595788, 0.908042, 1.04212)  target: (-0.068572, 0.032171, 0.580704) diff: (0.66436, 0.875871, 0.461413)
     atomic-forces: 69 (-0.908646, -0.364754, -1.15501)  target: (-0.718563, 0.039295, -1.00039) diff: (-0.190083, -0.404049, -0.154625)
     atomic-forces: 70 (-0.596156, -0.421032, -1.68205)  target: (-0.146797, -0.102187, -1.33767) diff: (-0.449359, -0.318845, -0.344378)
     atomic-forces: 71 (-0.763022, -1.50285, 0.912438)  target: (-0.257118, -0.617146, 0.498261) diff: (-0.505904, -0.885705, 0.414177)
     atomic-forces: 72 (1.15799, 0.229171, 0.891691)  target: (0.730595, -0.271759, 0.647068) diff: (0.427392, 0.50093, 0.244623)
     atomic-forces: 73 (0.334987, 1.06824, -0.935432)  target: (0.228215, 0.469615, -0.123143) diff: (0.106772, 0.598627, -0.812289)
     atomic-forces: 74 (-0.399221, 0.797689, -0.03985)  target: (-0.403146, 0.437697, -0.204203) diff: (0.00392483, 0.359992, 0.164353)
     atomic-forces: 75 (-0.409474, -0.181437, 1.09304)  target: (-0.164075, -0.557629, -0.104206) diff: (-0.245399, 0.376192, 1.19725)
     atomic-forces: 76 (0.592296, 0.368446, -0.512148)  target: (0.310108, 0.653899, -0.19391) diff: (0.282188, -0.285453, -0.318238)
     atomic-forces: 77 (1.01351, 0.607361, -0.897918)  target: (0.823733, 0.75004, -0.545338) diff: (0.189779, -0.142679, -0.35258)
     atomic-forces: 78 (0.518165, 0.030121, 0.241977)  target: (-0.437458, 0.088788, 0.395643) diff: (0.955623, -0.058667, -0.153666)
     atomic-forces: 79 (1.55665, -0.279693, 1.50573)  target: (1.34825, 0.149518, 1.18916) diff: (0.208404, -0.429211, 0.316565)
     atomic-forces: 80 (-0.18781, -0.60385, -0.682285)  target: (-0.085349, -0.589519, -0.75371) diff: (-0.102461, -0.0143309, 0.0714245)
     atomic-forces: 81 (0.442045, -0.942617, -1.42797)  target: (0.267639, -0.538183, -0.901566) diff: (0.174406, -0.404434, -0.526408)
     atomic-forces: 82 (-0.919784, -0.530263, 0.281708)  target: (-0.096125, -0.347164, -0.377161) diff: (-0.823659, -0.183099, 0.658869)
     atomic-forces: 83 (0.874905, 1.18904, -1.95306)  target: (0.930393, -0.535057, -1.57526) diff: (-0.0554878, 1.7241, -0.377799)
     atomic-forces: 84 (3.1639, -0.264332, -0.41788)  target: (1.14567, -0.32245, -0.285542) diff: (2.01823, 0.058118, -0.132338)
     atomic-forces: 85 (0.203399, 0.898511, 0.230821)  target: (0.03455, -0.169353, 0.105354) diff: (0.168849, 1.06786, 0.125467)
     atomic-forces: 86 (0.312044, -0.0110036, -0.900709)  target: (0.230971, 0.243551, 0.490842) diff: (0.0810732, -0.254555, -1.39155)
     atomic-forces: 87 (0.154408, -0.244991, 0.312506)  target: (-0.020317, -0.289252, 0.269309) diff: (0.174725, 0.0442613, 0.0431967)
     atomic-forces: 88 (0.163502, -2.21978, 1.46357)  target: (0.224894, -1.73154, 1.42725) diff: (-0.0613925, -0.488237, 0.036326)
     atomic-forces: 89 (-1.74526, -0.0164671, 0.300731)  target: (-0.93509, -0.557507, -0.11812) diff: (-0.810174, 0.54104, 0.418851)
     atomic-forces: 90 (-1.78508, -0.822668, 0.775028)  target: (-1.45377, -0.334899, 0.13135) diff: (-0.331308, -0.487769, 0.643678)
     atomic-forces: 91 (-0.265064, 0.928177, -0.259721)  target: (-0.261236, 0.37005, -0.731913) diff: (-0.00382835, 0.558127, 0.472192)
     atomic-forces: 92 (0.804275, -0.607881, -0.0947933)  target: (0.303743, 0.031943, -0.412116) diff: (0.500532, -0.639824, 0.317323)
     atomic-forces: 93 (-0.234623, -0.364511, 1.54191)  target: (-0.336783, -0.18642, 1.25987) diff: (0.10216, -0.178091, 0.28204)
     atomic-forces: 94 (1.59044, 1.56216, 0.2305)  target: (0.82107, 0.29799, 0.043458) diff: (0.769367, 1.26417, 0.187042)
     atomic-forces: 95 (1.35687, 1.08833, 0.683375)  target: (0.680321, 0.745138, 0.416298) diff: (0.676547, 0.343193, 0.267077)
     atomic-forces: 96 (0.197653, -1.03968, -1.64058)  target: (0.063882, -1.08534, -0.803266) diff: (0.133771, 0.0456624, -0.837309)
     atomic-forces: 97 (0.027189, -0.701352, -0.0496715)  target: (-0.103468, -0.841943, -0.486628) diff: (0.130657, 0.140591, 0.436956)
     atomic-forces: 98 (0.662012, -1.56069, -0.297777)  target: (1.07693, -0.96012, 0.405132) diff: (-0.414919, -0.600568, -0.702909)
     atomic-forces: 99 (-0.816465, -0.503179, 0.930104)  target: (-1.04073, -0.326291, 1.17896) diff: (0.224267, -0.176888, -0.248852)
     atomic-forces: 100 (-0.0777618, -1.914, -0.0278308)  target: (0.811407, -1.79505, -0.023096) diff: (-0.889169, -0.118946, -0.00473479)
     atomic-forces: 101 (-1.78324, -0.692511, -0.103665)  target: (-0.61504, -0.213675, -0.201199) diff: (-1.1682, -0.478836, 0.0975336)
     atomic-forces: 102 (-0.551128, 0.40607, 0.0420881)  target: (-0.369999, 0.347751, 0.400513) diff: (-0.181129, 0.0583186, -0.358425)
     atomic-forces: 103 (0.674449, 0.129575, -0.878075)  target: (0.543887, -0.011198, -0.35223) diff: (0.130562, 0.140773, -0.525845)
     atomic-forces: 104 (0.566215, 0.442717, -0.127439)  target: (0.161988, 0.335147, -0.235046) diff: (0.404227, 0.10757, 0.107607)
     atomic-forces: 105 (1.51384, -1.10813, -0.755659)  target: (-0.037715, -0.406932, -0.188158) diff: (1.55155, -0.701201, -0.567501)
     atomic-forces: 106 (1.0717, 0.511785, 0.530132)  target: (1.05861, -0.033359, 0.583438) diff: (0.0130863, 0.545144, -0.0533056)
     atomic-forces: 107 (0.336141, 2.26052, 0.410617)  target: (0.483494, 1.53437, 0.64131) diff: (-0.147353, 0.726146, -0.230693)

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