=======================  Mission Statement  =======================
Free energy will be minimized for defect "perfect_crystal"
using WOON pair potential with Rcut = 2.488987 = 8.475000
Angstrom under "const_s" mode.

            | 0.00000 0.00000 0.00000 |
sout[MPa] = | 0.00000 0.00000 0.00000 |
            | 0.00000 0.00000 0.00000 |

The defect will be benchmarked against perfect crystal
(BENCHMARK_NP=256) at P=0:
benchmarked lattice constant = 1.551712 = 5.283580 A,
benchmarked volume per particle = 0.934057 = 36.874395 A^3,
benchmarked energy per particle = -7.666395 = -0.079145 eV,
benchmark finished.

Allocating memories for maximum of 500 particles...
Memory allocation complete.

The initial configuration will be constructed from scratch...
fcc lattice construction complete, npfcc = 500.

               | 26.40000 0.00000 0.00000 |
Initial H[A] = | 0.00000 26.40000 0.00000 |
               | 0.00000 0.00000 26.40000 |

Total supercell volume = 466.079962 = 18399.744000 A^3.

Defect "perfect_crystal" generated successfully on the computer.

Particles within distance 5.000 A of original particle 0 would
be recorded in "perfect_crystal.bef" before minimization and
"perfect_crystal.aft" after minimization, in .xyz format
that can be rendered by Rasmol (free software on web).

******************** Before Minimization ********************
The total energy = -39.571762 eV, energy/atom = -0.079144 eV,
so the defect formation energy (unrelaxed)
= -39.571762 - 500 x -0.079145 = 0.000744 eV.
(free energy reference is perfect crystal at zero stress)

The total volume = 18399.744 A^3, volume/atom = 36.799488 A^3,
so the excess volume (unrelaxed)
= 18399.744000 - 500 x 36.874395 = -37.453385 A^3.
(volume reference is perfect crystal at zero stress)

                      | 6.38503 0.00000 0.00000 |
Initial stress[MPa] = | 0.00000 6.38503 0.00000 |
                      | 0.00000 0.00000 6.38503 |

-------- shadow positioning around tag particle 0 --------
 neigh  index     D[A]     Dx[A]     Dy[A]     Dz[A]
----------------------------------------------------------
    0      0   0.00000   0.00000   0.00000   0.00000
    1     98   3.73352   0.00000  -2.64000  -2.64000
    2    419   3.73352  -2.64000   0.00000  -2.64000
    3    481   3.73352  -2.64000  -2.64000   0.00000
    4     18   3.73352   0.00000   2.64000  -2.64000
    5     19   3.73352   2.64000   0.00000  -2.64000
    6     81   3.73352   2.64000  -2.64000   0.00000
    7     82   3.73352   0.00000  -2.64000   2.64000
    8    401   3.73352  -2.64000   2.64000   0.00000
    9    403   3.73352  -2.64000   0.00000   2.64000
   10      1   3.73352   2.64000   2.64000   0.00000
   11      2   3.73352   0.00000   2.64000   2.64000
   12      3   3.73352   2.64000   0.00000   2.64000
----------------------------------------------------------
(above is saved on "perfect_crystal.bef" in .xyz format)
*************************************************************

Random number seed = 453215321, using which we give each particle
a random kick of (-0.026400, 0.026400) A in three directions.

Minimization tolerance = 0.0000000010.

The relaxed configuration would be saved on "perfect_crystal".
The screen output would be saved on "perfect_crystal.out".
=================== End of Mission Statement ======================

Minimization Starts...

value = -39.515342

force evaluation...
stress discrepancy = 15.452598 MPa
f = 98.544700 99.116694 100.052920 -2.465739 -0.077815 0.322498
value = -39.515342
value = 0.000000
value = 0.000000
value = -39.515342
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 931767.585018
value = 0.000000
value = -0.021502
value = 14107.329577
value = 134789.205604
value = 11087.962164
value = 1278.310887
value = 32.723980
value = -12.579536
value = -33.923769
value = -39.066537
value = -39.551584
value = -39.558430
value = -39.558750
value = -39.558751
value = -39.558751
value = -39.558751
value = -39.558751
value = -39.558751

force evaluation...
stress discrepancy = 27.319191 MPa
f = -176.550806 -176.681023 -176.966546 6.493166 0.356573 -0.865858
value = -39.558751
value = 0.000000
value = 0.000000
value = -39.558751
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 919.085450
value = 0.000000
value = 0.000000
value = 5207.023617
value = 143.410176
value = 49225.626542
value = -24.645601
value = 160.006672
value = -35.270734
value = -29.986254
value = -39.204063
value = -39.475572
value = -39.567220
value = -39.567518
value = -39.567529
value = -39.567529
value = -39.567529
value = -39.567529
value = -39.567529

force evaluation...
stress discrepancy = 4.034820 MPa
f = 26.222917 26.014740 25.570886 -1.856388 -0.115803 0.297450
value = -39.567529
value = 0.000000
value = 0.000000
value = -39.567529
value = 0.000000
value = 0.000000
value = 13524.152223
value = 2994454.582117
value = 152718.342331
value = 31714.250457
value = 58837.425095
value = 31035.126336
value = 5871.018972
value = 1376.628136
value = 23.224812
value = -20.662878
value = -35.067314
value = -39.570988
value = -39.571349
value = -39.571419
value = -39.571419
value = -39.571419
value = -39.571419
value = -39.571419

force evaluation...
stress discrepancy = 0.609079 MPa
f = 3.895966 3.780997 3.650875 2.509520 0.045265 -0.515455
value = -39.571419
value = 0.000000
value = 0.000000
value = -39.571419
value = 0.000000
value = -0.001483
value = 26966.451300
value = 142944.024951
value = 164750.147631
value = 30774.213305
value = 15975.855678
value = 1200.007633
value = 36.752659
value = -24.005168
value = -34.688419
value = -39.532014
value = -39.571575
value = -39.572110
value = -39.572110
value = -39.572110
value = -39.572110
value = -39.572110
value = -39.572110

force evaluation...
stress discrepancy = 2.713973 MPa
f = -17.105368 -17.098903 -17.052544 -8.799083 -0.129489 1.808211
value = -39.572110
value = 0.000000
value = 0.000000
value = -39.572110
value = 0.000000
value = 0.000000
value = -0.010802
value = -0.008881
value = -29.932926
value = 39424.354842
value = 12955.221943
value = 39.202126
value = -37.205278
value = -34.866464
value = -39.457654
value = -39.563479
value = -39.572244
value = -39.572255
value = -39.572255
value = -39.572255
value = -39.572255
value = -39.572255

force evaluation...
stress discrepancy = 1.459876 MPa
f = 9.059133 9.086565 9.155666 5.578379 0.076973 -1.141867
value = -39.572255
value = 0.000000
value = 0.000000
value = -39.572255
value = 3.989852
value = 255.208396
value = 15696.921364
value = 355988.918846
value = 20272.886918
value = 48791.041959
value = 3771.922428
value = 256.597616
value = -9.790168
value = -28.037625
value = -39.524680
value = -39.570853
value = -39.572394
value = -39.572394
value = -39.572394
value = -39.572394
value = -39.572394
value = -39.572394

force evaluation...
stress discrepancy = 0.187405 MPa
f = 0.112210 0.135411 0.174556 -2.874662 -0.040088 0.582706
value = -39.572394
value = -0.012341
value = 0.000000
value = -39.572394
value = 280.057199
value = 8928.774350
value = 63496.723467
value = 103015.026255
value = 9205.588594
value = 698.649923
value = 207.463349
value = -22.050630
value = -38.478519
value = -39.524560
value = -39.572316
value = -39.572446
value = -39.572446
value = -39.572446
value = -39.572446
value = -39.572446
value = -39.572446

force evaluation...
stress discrepancy = 0.844295 MPa
f = -3.856193 -3.859144 -3.873430 9.174940 0.123117 -1.858502
value = -39.572446
value = 0.000000
value = 0.000000
value = -39.572446
value = 0.000000
value = -0.000418
value = 2488.115750
value = 184861.752808
value = 249.215472
value = 32612.005949
value = -23.380979
value = 27.587916
value = -36.747411
value = -39.435991
value = -39.567216
value = -39.572455
value = -39.572464
value = -39.572464
value = -39.572464
value = -39.572464
value = -39.572464

force evaluation...
stress discrepancy = 0.363104 MPa
f = 1.630780 1.620332 1.597858 -4.050738 -0.054297 0.820603
value = -39.572464
value = 8641.087889
value = 101.396252
value = -39.572464
value = 92189.877414
value = 132449.255987
value = 10008.332504
value = 739.242122
value = -26.301694
value = -37.568974
value = -39.509756
value = -39.572259
value = -39.572485
value = -39.572485
value = -39.572485
value = -39.572485
value = -39.572485

force evaluation...
stress discrepancy = 0.089356 MPa
f = 0.520499 0.511055 0.497502 0.638614 0.007109 -0.130523
value = -39.572485
value = 1284154.750400
value = 2372.734183
value = -39.572485
value = 14302.329708
value = 88470.344454
value = 5445.451273
value = 830.860709
value = -36.249056
value = -38.987186
value = -39.564189
value = -39.572468
value = -39.572494
value = -39.572494
value = -39.572494
value = -39.572494
value = -39.572494

force evaluation...
stress discrepancy = 0.443103 MPa
f = -2.821012 -2.819726 -2.814290 -1.045775 -0.007553 0.217165
value = -39.572494
value = 0.000000
value = 0.000000
value = -39.572494
value = 697.220987
value = 5796.040014
value = 1928320.075173
value = 52.929952
value = 146.991996
value = -27.204059
value = -39.454065
value = -39.464473
value = -39.572356
value = -39.572498
value = -39.572498
value = -39.572498
value = -39.572498
value = -39.572498
value = -39.572498

force evaluation...
stress discrepancy = 0.189075 MPa
f = 1.197941 1.202539 1.212818 0.414202 0.002513 -0.086635
value = -39.572498
value = 156850.905074
value = 17007.868959
value = -39.572498
value = 31992.453578
value = 38930.625197
value = 16.841552
value = -31.653694
value = -38.951914
value = -39.571989
value = -39.572502
value = -39.572502
value = -39.572502
value = -39.572502
value = -39.572502
value = -39.572502

force evaluation...
stress discrepancy = 0.003532 MPa
f = -0.013820 -0.009909 -0.004212 -0.048326 0.001618 0.012210
value = -39.572502
value = 58008.726305
value = 28555.872659
value = -39.572502
value = 16909.961684
value = 1405.651786
value = -20.528285
value = -36.693340
value = -39.454506
value = -39.571850
value = -39.572504
value = -39.572504
value = -39.572504
value = -39.572504
value = -39.572504
value = -39.572504

force evaluation...
stress discrepancy = 0.085790 MPa
f = -0.550433 -0.551303 -0.554357 0.017997 -0.008317 -0.013277
value = -39.572504
value = 4683.242246
value = 52420.541890
value = -39.572504
value = 27764.543192
value = 20.860056
value = -28.319272
value = -38.825183
value = -39.215517
value = -39.569235
value = -39.572494
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505

force evaluation...
stress discrepancy = 0.161337 MPa
f = 1.040647 1.038823 1.035013 -0.022473 0.016901 0.023876
value = -39.572505
value = 1198683.662687
value = 14765.590098
value = -39.572505
value = 4651.983987
value = 6617.430793
value = -25.230575
value = -35.780875
value = -39.437711
value = -39.566588
value = -39.572499
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505
value = -39.572505

force evaluation...
stress discrepancy = 0.028245 MPa
f = -0.179692 -0.181481 -0.183982 0.002082 -0.006486 -0.007758
value = -39.572505
value = 2986.701702
value = 25769.926297
value = -39.572505
value = 229.472992
value = -9.548930
value = -37.865348
value = -39.486325
value = -39.572489
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506

force evaluation...
stress discrepancy = 0.015174 MPa
f = -0.098183 -0.097427 -0.095026 0.010661 0.019645 0.019834
value = -39.572506
value = 319.882911
value = 27311.268778
value = -39.572506
value = 186.594423
value = -27.749389
value = -37.669711
value = -39.572090
value = -39.572502
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506

force evaluation...
stress discrepancy = 0.067359 MPa
f = 0.429556 0.430531 0.432403 -0.043945 -0.076927 -0.077176
value = -39.572506
value = 41118.827297
value = 1566.981324
value = -39.572506
value = -16.297842
value = 128.729099
value = -31.231690
value = -30.579860
value = -38.713187
value = -39.041917
value = -39.566604
value = -39.572479
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506

force evaluation...
stress discrepancy = 0.028736 MPa
f = -0.183938 -0.183247 -0.182235 0.023712 0.041178 0.041278
value = -39.572506
value = 56.072542
value = 2530.838315
value = -39.572506
value = -5.549797
value = -33.467645
value = -39.318666
value = -39.572480
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506

force evaluation...
stress discrepancy = 0.003323 MPa
f = -0.005523 -0.005779 -0.006638 -0.019283 -0.032833 -0.032835
value = -39.572506
value = -28.267578
value = 56.948952
value = -39.572506
value = -34.013710
value = -38.080799
value = -39.555512
value = -39.572489
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506
value = -39.572506

Minimization converged after 20 iterations.

******************** After Minimization ********************
The total energy = -39.572506 eV, energy/atom = -0.079145 eV,
so the defect formation energy (relaxed)
= -39.572506 - 500 x -0.079145 = 0.000000 eV.
(free energy reference is perfect crystal at zero stress)
and it has increased by -0.000744 eV during the relaxation.

             | 26.41787 -0.00002 -0.00003 |
Final H[A] = | -0.00002 26.41788 -0.00003 |
             | -0.00003 -0.00003 26.41788 |

The total volume = 18437.145 A^3, volume/atom = 36.874289 A^3,
so the excess volume (relaxed)
= 18437.144680 - 500 x 36.874395 = -0.052706 A^3.
(volume reference is perfect crystal at zero stress)
and it has increased by 37.400680 A^3 during the run.

                    | 0.00895 0.00370 0.00628 |
Final stress[MPa] = | 0.00370 0.00892 0.00628 |
                    | 0.00628 0.00628 0.00886 |

-------- shadow positioning around tag particle 0 --------
 neigh  index     D[A]     Dx[A]     Dy[A]     Dz[A]
----------------------------------------------------------
    0      0   0.00006   0.00005   0.00003  -0.00001
    1    481   3.73599  -2.64173  -2.64176   0.00000
    2    403   3.73601  -2.64174   0.00003   2.64177
    3    401   3.73603  -2.64174   2.64181  -0.00002
    4    419   3.73604  -2.64176   0.00000  -2.64179
    5     82   3.73604   0.00004  -2.64176   2.64180
    6     81   3.73604   2.64181  -2.64175  -0.00002
    7     98   3.73606   0.00002  -2.64177  -2.64181
    8      3   3.73607   2.64179   0.00003   2.64181
    9      1   3.73608   2.64181   2.64180  -0.00002
   10     19   3.73608   2.64179   0.00001  -2.64183
   11     18   3.73609   0.00001   2.64179  -2.64183
   12      2   3.73609   0.00004   2.64183   2.64180
----------------------------------------------------------
(above is saved on "perfect_crystal.aft" in .xyz format)
************************************************************

Saving relaxed configuration on file "perfect_crystal".
Memories freed.
Saving screen output on file "perfect_crystal.out".