=======================  Mission Statement  =======================
Free energy will be minimized for defect "perfect_crystal"
using WOON pair potential with RCUT = 2.500000 = 8.512500 A
under "constant_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 = 1.553508 = 5.289694 A,
benchmarked volume per particle = 0.937304 = 0.023743 A^3,
benchmarked energy per particle = -7.476478 = -0.077184 eV,
benchmark done.

Allocating memories for maximum of 864 particles.
The initial configuration is created from scratch.
               | 35.68963 0.00000 0.00000 |
Initial H[A] = | 0.00000 35.68963 0.00000 |
               | 0.00000 0.00000 35.68963 |

Total supercell volume = 1151.528761 = 45459.655300 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.u" before minimization and
"perfect_crystal.r" after minimization, in .pdb format
that can be viewed by Rasmol (freeware).

******************** Before Minimization ********************
The total energy = -47.041396 eV, energy/atom = -0.054446 eV,
so the defect formation energy (unrelaxed)
= -47.041396 - 864 x -0.077184 = 19.645905 eV.
(free energy reference is perfect crystal at zero stress)

The total volume = 45459.655 A^3, volume/atom = 52.615342 A^3,
so the excess volume (unrelaxed)
= 45459.655300 - 864 x 37.002545 = 13489.456524 A^3.
(volume reference is perfect crystal at zero stress)

                      | -269.82173 -0.00000 -0.00000 |
Initial stress[MPa] = | -0.00000 -269.82173 -0.00000 |
                      | -0.00000 -0.00000 -269.82173 |

-------- 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    142   4.20606   0.00000  -2.97414  -2.97414
    2    743   4.20606  -2.97414   0.00000  -2.97414
    3    841   4.20606  -2.97414  -2.97414   0.00000
    4     22   4.20606   0.00000   2.97414  -2.97414
    5     23   4.20606   2.97414   0.00000  -2.97414
    6    121   4.20606   2.97414  -2.97414   0.00000
    7    122   4.20606   0.00000  -2.97414   2.97414
    8    721   4.20606  -2.97414   2.97414   0.00000
    9    723   4.20606  -2.97414   0.00000   2.97414
   10      1   4.20606   2.97414   2.97414   0.00000
   11      2   4.20606   0.00000   2.97414   2.97414
   12      3   4.20606   2.97414   0.00000   2.97414
----------------------------------------------------------
(above is saved on "perfect_crystal.u" in .pdb format)
*************************************************************

Random number seed = 921993867, using which we give each particle
a random kick of (-0.029741, 0.029741) 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 = -47.036842

force evaluation...
stress discrepancy = 466.719292 MPa
f = -7405.858138 -7405.960044 -7405.906764 0.097044 0.862506 0.452109
value = -47.036842
value = 0.000000
value = 0.000000
value = -47.036842
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 321445.305915
value = 0.000000
value = 0.000000
value = 0.000000
value = -5.485922
value = -29.104940
value = -33.294022
value = -57.462377
value = -66.028865
value = -65.011248
value = -66.541987
value = -66.589261
value = -66.594361
value = -66.594797
value = -66.594797
value = -66.594793
value = -66.594797

force evaluation...
stress discrepancy = 0.144817 MPa
f = -1.169599 -2.075112 -0.764228 0.282203 1.578177 0.780520
value = -66.594797
value = 0.000000
value = 0.000000
value = -66.594797
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 32740.370480
value = -66.594798
value = 0.000000
value = 36597.785076
value = -66.594798
value = -66.673562
value = 271871.160321
value = -66.674333
value = -66.674335
value = -66.674335
value = -66.674335
value = -66.674335
value = -66.674335

force evaluation...
stress discrepancy = 12.127863 MPa
f = 134.792140 135.710432 134.364142 -1.850592 -14.109981 -6.662910
value = -66.674335
value = 0.000000
value = 0.000000
value = -66.674335
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 28873.579813
value = -6.144035
value = 915495.292571
value = -39.384817
value = 481.929085
value = -58.658406
value = -41.947374
value = -65.905239
value = -66.568401
value = -66.677537
value = -66.678289
value = -66.678289
value = -66.678289
value = -66.678289
value = -66.678289
value = -66.678289

force evaluation...
stress discrepancy = 10.417265 MPa
f = -116.410842 -115.701772 -116.677154 1.687651 14.209788 6.575168
value = -66.678289
value = 0.000000
value = 0.000000
value = -66.678289
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 43588.124560
value = -66.678289
value = 0.000000
value = 218314.725929
value = -66.678289
value = -66.683585
value = 5988.869178
value = -66.685333
value = -66.685333
value = -66.685333
value = -66.685333
value = -66.685333
value = -66.685333

force evaluation...
stress discrepancy = 0.585849 MPa
f = 5.016811 4.708644 5.304064 -0.785548 -9.341248 -4.195711
value = -66.685333
value = 0.000000
value = 0.000000
value = -66.685333
value = 0.000000
value = 0.000000
value = -0.009070
value = 5.409810
value = 44957.672828
value = 139652.528243
value = 51347.800602
value = 34439.584326
value = 371.298404
value = 93.517489
value = -50.625034
value = -56.892843
value = -66.654982
value = -66.686542
value = -66.686591
value = -66.686591
value = -66.686591
value = -66.686591
value = -66.686591

force evaluation...
stress discrepancy = 2.952454 MPa
f = -11.768429 -11.914574 -11.854243 5.708811 68.504991 30.789236
value = -66.686591
value = 0.000000
value = 0.000000
value = -66.686591
value = 0.000000
value = 0.000000
value = 0.000000
value = 0.000000
value = 103542.891981
value = -66.686591
value = 0.000000
value = -47.015267
value = -66.686755
value = -66.686789
value = -66.686789
value = -66.686789
value = -66.686789
value = -66.686789

force evaluation...
stress discrepancy = 0.792145 MPa
f = 1.758116 1.770257 1.608674 -1.603401 -19.321280 -8.679579
value = -66.686789
value = 0.000000
value = 0.000000
value = -66.686789
value = 0.000000
value = -0.010268
value = 153455.345068
value = -66.686789
value = 18865.974542
value = 46.133389
value = -58.950708
value = -66.687092
value = -66.687102
value = -66.687102
value = -66.687102
value = -66.687102
value = -66.687102

force evaluation...
stress discrepancy = 0.885301 MPa
f = 9.489485 9.599992 9.496818 0.445914 5.806211 2.600372
value = -66.687102
value = 0.000000
value = 0.000000
value = -66.687102
value = 0.000000
value = 0.000000
value = -0.021312
value = 0.000000
value = -6.170975
value = 2170.893950
value = -27.630790
value = -52.704213
value = -63.407942
value = -62.777809
value = -66.598226
value = -66.683250
value = -66.687136
value = -66.687139
value = -66.687139
value = -66.687139
value = -66.687139
value = -66.687139

force evaluation...
stress discrepancy = 1.187418 MPa
f = -12.964639 -12.899260 -12.943973 -0.480580 -6.430743 -2.874749
value = -66.687139
value = 0.000000
value = 0.000000
value = -66.687139
value = 0.000000
value = -0.038314
value = 493062.656717
value = -66.687139
value = 20.543720
value = -60.562826
value = -66.687213
value = -66.687218
value = -66.687218
value = -66.687218
value = -66.687218
value = -66.687218

force evaluation...
stress discrepancy = 0.081930 MPa
f = 0.930855 0.835545 0.959660 -0.012489 0.196045 0.076028
value = -66.687218
value = 5184419.036027
value = 14271.120474
value = -66.687218
value = 42666.327020
value = 138276.843988
value = 54834.063361
value = 51550.893056
value = 3610.610531
value = 309.868662
value = -57.177839
value = -65.358750
value = -66.664857
value = -66.687217
value = -66.687256
value = -34.824693
value = -66.687256
value = -66.687256
value = -66.687256
value = -66.687256

force evaluation...
stress discrepancy = 0.275249 MPa
f = -3.041431 -2.993821 -3.075359 0.362145 0.921598 0.539679
value = -66.687256
value = 0.000000
value = 0.000000
value = -66.687256
value = 0.000000
value = 2.025286
value = 3873331.418009
value = 462.631729
value = -32.633138
value = 742.677052
value = -55.848507
value = -37.774598
value = -65.316620
value = -66.150904
value = -66.681757
value = -66.687245
value = -66.687263
value = -66.687263
value = -66.687263
value = -66.687263
value = -66.687263
value = -66.687263

force evaluation...
stress discrepancy = 0.595956 MPa
f = 6.546058 6.586364 6.523795 -0.880947 -2.281756 -1.328808
value = -66.687263
value = 0.000000
value = 0.000000
value = -66.687263
value = -0.012732
value = 3394.961535
value = 28673.416792
value = 342214.022043
value = 26061.068452
value = 7156.097463
value = 178.840544
value = 11.512812
value = -52.268073
value = -60.966288
value = -66.535310
value = -66.684793
value = -66.687277
value = -66.687278
value = -66.687278
value = -66.687278
value = -66.687278
value = -66.687278

force evaluation...
stress discrepancy = 0.055277 MPa
f = -0.321337 -0.331870 -0.298209 0.398025 1.068558 0.615024
value = -66.687278
value = 246.504126
value = 0.000000
value = -66.687278
value = 74060.454498
value = 194032.937130
value = 11128.742023
value = -44.943842
value = -62.681845
value = -66.591783
value = -66.687118
value = -66.687285
value = -66.687285
value = -66.687285
value = -66.687285
value = -66.687285
value = -66.687285
value = -66.687285

force evaluation...
stress discrepancy = 0.360586 MPa
f = -0.596416 -0.612881 -0.595030 -2.982316 -8.044695 -4.622926
value = -66.687285
value = 0.000000
value = 0.000000
value = -66.687285
value = 0.000000
value = 0.000000
value = 20.289613
value = 768.209814
value = 6599.572427
value = 14183.553715
value = 9.614984
value = -3.380040
value = -59.713997
value = -66.402917
value = -66.687145
value = -66.687288
value = -66.687288
value = -66.687288
value = -66.687288
value = -66.687288

force evaluation...
stress discrepancy = 0.064507 MPa
f = 0.230332 0.217868 0.220844 0.512428 1.384309 0.794804
value = -66.687288
value = 177075.695335
value = 47296.089130
value = -66.687288
value = 71330.726587
value = 50636.042412
value = -41.971256
value = -61.875996
value = -66.563544
value = -66.687253
value = -66.687293
value = -66.687293
value = -66.687293
value = -66.687293
value = -66.687293

force evaluation...
stress discrepancy = 0.085902 MPa
f = -0.956397 -0.937019 -0.961310 -0.081005 -0.238053 -0.130266
value = -66.687293
value = 8873.654070
value = 0.000000
value = -66.687293
value = 404438.211923
value = 450.058038
value = -27.549830
value = -53.274787
value = 10500.902687
value = 55.046062
value = -58.321178
value = -65.719302
value = -66.653813
value = -66.686994
value = -66.687294
value = -66.687294
value = -66.687294
value = -66.687294
value = -66.687294
value = -66.687294

force evaluation...
stress discrepancy = 0.283900 MPa
f = 3.154319 3.163645 3.155187 0.170596 0.531581 0.281604
value = -66.687294
value = -0.000047
value = 0.000000
value = -66.687294
value = 23287.889558
value = 2897864.629798
value = 38942.490476
value = 22008.193286
value = 680.651532
value = -32.747258
value = -60.535045
value = -66.680537
value = -66.687173
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297
value = -66.687297

force evaluation...
stress discrepancy = 0.020790 MPa
f = -0.229641 -0.247809 -0.217367 0.005760 -0.011898 0.002122
value = -66.687297
value = 47503.845140
value = 120437.439550
value = -66.687297
value = 16613.807965
value = 652.297061
value = -40.975789
value = -62.808272
value = -66.598985
value = -66.687297
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299

force evaluation...
stress discrepancy = 0.046178 MPa
f = 0.494966 0.505476 0.483231 -0.184479 -0.212283 -0.214892
value = -66.687299
value = 2659.676878
value = 18814.143185
value = -66.687299
value = 1629.062212
value = 10407.247939
value = -32.000001
value = -54.727466
value = 41.879695
value = 24.729437
value = -60.181676
value = -65.988450
value = -66.666205
value = -66.687162
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299
value = -66.687299

force evaluation...
stress discrepancy = 0.151268 MPa
f = -1.603352 -1.595565 -1.610100 0.673894 0.779911 0.786011
value = -66.687299
value = 44616.901305
value = 0.000000
value = -66.687299
value = 225644.942080
value = 22009.225331
value = 28.032925
value = -52.318436
value = -65.524222
value = -66.658302
value = -66.687149
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300

force evaluation...
stress discrepancy = 0.014744 MPa
f = 0.055339 0.054244 0.060334 -0.195948 -0.228682 -0.229003
value = -66.687300
value = 3926.392301
value = 11078.134237
value = -66.687300
value = 1192.628738
value = 0.394340
value = -59.245983
value = -66.370800
value = -66.687219
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300

force evaluation...
stress discrepancy = 0.103266 MPa
f = 0.545958 0.541444 0.548609 1.286349 1.505251 1.504321
value = -66.687300
value = 0.000000
value = 0.000000
value = -66.687300
value = 8508.585320
value = 2516.958346
value = -60.041944
value = -66.344190
value = -66.682112
value = -66.687296
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300
value = -66.687300

force evaluation...
stress discrepancy = 0.013300 MPa
f = -0.086694 -0.091754 -0.086429 -0.151002 -0.177068 -0.176674
value = -66.687300
value = 3852.128991
value = 46865.424738
value = -66.687300
value = 224.787665
value = -31.658097
value = -64.573271
value = -66.626072
value = -66.687298
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301

force evaluation...
stress discrepancy = 0.016292 MPa
f = 0.180170 0.185863 0.177117 0.019111 0.025974 0.023221
value = -66.687301
value = 4622.063033
value = 850.105639
value = -66.687301
value = -38.864349
value = 11.388806
value = -60.593131
value = -60.699629
value = -66.453887
value = -66.681728
value = -66.687291
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301

force evaluation...
stress discrepancy = 0.067909 MPa
f = -0.757156 -0.754893 -0.757712 -0.048228 -0.073252 -0.060459
value = -66.687301
value = 22059.179633
value = 13750290.434164
value = -66.687301
value = 50367.365513
value = 540.429554
value = -44.280924
value = -61.313412
value = -66.437483
value = -66.678633
value = -66.687290
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301

force evaluation...
stress discrepancy = 0.006170 MPa
f = 0.068815 0.065331 0.071852 0.003128 0.008789 0.004893
value = -66.687301
value = 57.132012
value = 1802.305114
value = -66.687301
value = -43.016713
value = -58.345167
value = -66.683094
value = -66.687267
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301

force evaluation...
stress discrepancy = 0.006858 MPa
f = -0.074698 -0.074575 -0.075955 0.005324 -0.035774 -0.003881
value = -66.687301
value = -44.555072
value = 1349.696846
value = -66.687301
value = -30.092281
value = -62.124113
value = -66.228725
value = -66.662432
value = -66.687221
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301
value = -66.687301

Minimization converged after 27 iterations.

******************** After Minimization ********************
The total energy = -66.687301 eV, energy/atom = -0.077184 eV,
so the defect formation energy (relaxed)
= -66.687301 - 864 x -0.077184 = 0.000000 eV.
(free energy reference is perfect crystal at zero stress)
and it has increased by -19.645905 eV during the relaxation.

             | 31.73811 0.00000 -0.00003 |
Final H[A] = | 0.00000 31.73811 -0.00000 |
             | -0.00003 -0.00000 31.73811 |

The total volume = 31970.046 A^3, volume/atom = 37.002368 A^3,
so the excess volume (relaxed)
= 31970.045910 - 864 x 37.002545 = -0.152866 A^3.
(volume reference is perfect crystal at zero stress)
and it has increased by -13489.609391 A^3 during the run.

                    | 0.01454 -0.00060 0.00389 |
Final stress[MPa] = | -0.00060 0.01457 0.00040 |
                    | 0.00389 0.00040 0.01450 |

-------- shadow positioning around tag particle 0 --------
 neigh  index     D[A]     Dx[A]     Dy[A]     Dz[A]
----------------------------------------------------------
    0      0   0.00003  -0.00001   0.00001   0.00002
    1    142   3.74033  -0.00002  -2.64482  -2.64481
    2     23   3.74036   2.64487   0.00003  -2.64480
    3      2   3.74036  -0.00003   2.64484   2.64483
    4     22   3.74036   0.00002   2.64486  -2.64481
    5    122   3.74037  -0.00002  -2.64483   2.64485
    6    121   3.74037   2.64486  -2.64482   0.00002
    7    743   3.74038  -2.64485   0.00003  -2.64484
    8    841   3.74039  -2.64489  -2.64482  -0.00000
    9      3   3.74039   2.64485   0.00001   2.64486
   10      1   3.74039   2.64486   2.64485   0.00003
   11    723   3.74040  -2.64491  -0.00001   2.64482
   12    721   3.74041  -2.64488   2.64485  -0.00001
----------------------------------------------------------
(above is saved on "perfect_crystal.r" in .pdb format)
************************************************************

Saving relaxed configuration on file "perfect_crystal".
screen output saved on file "perfect_crystal.out".