element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_156_8a6b6c_8a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7973', '16.355489', '0.087487667', '0.23746772', '0.33746665', '0.43746727', '0.53748936', '0.98746499', '0.73748775', '0.88746723', '0.95000557', '0.85000199', '0.70000823', '0.50001088', '0.40001156', '0.30001005', '0.2000034', '0.050015229', '0.38751548', '0.037515042', '0.18749196', '0.83749012', '0.58746688', '0.68748801', '0.15001238', '1.0753233e-05', '0.80001272', '0.35000728', '0.65001523', '0.55000934', '0.2875172', '0.78749007', '0.13749035', '0.93751586', '0.63751374', '0.48751473', '0.6000081', '0.45000815', '0.75001016', '0.25000995', '0.90001581', '0.10000513'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 8.7487667e-02] [0.0000000e+00 0.0000000e+00 2.3746772e-01] [0.0000000e+00 0.0000000e+00 3.3746665e-01] [0.0000000e+00 0.0000000e+00 4.3746727e-01] [0.0000000e+00 0.0000000e+00 5.3748936e-01] [0.0000000e+00 0.0000000e+00 9.8746499e-01] [0.0000000e+00 0.0000000e+00 7.3748775e-01] [0.0000000e+00 0.0000000e+00 8.8746723e-01] [6.6666667e-01 3.3333333e-01 3.8751548e-01] [6.6666667e-01 3.3333333e-01 3.7515042e-02] [6.6666667e-01 3.3333333e-01 1.8749196e-01] [6.6666667e-01 3.3333333e-01 8.3749012e-01] [6.6666667e-01 3.3333333e-01 5.8746688e-01] [6.6666667e-01 3.3333333e-01 6.8748801e-01] [3.3333333e-01 6.6666667e-01 2.8751720e-01] [3.3333333e-01 6.6666667e-01 7.8749007e-01] [3.3333333e-01 6.6666667e-01 1.3749035e-01] [3.3333333e-01 6.6666667e-01 9.3751586e-01] [3.3333333e-01 6.6666667e-01 6.3751374e-01] [3.3333333e-01 6.6666667e-01 4.8751473e-01] [0.0000000e+00 0.0000000e+00 9.5000557e-01] [0.0000000e+00 0.0000000e+00 8.5000199e-01] [0.0000000e+00 0.0000000e+00 7.0000823e-01] [0.0000000e+00 0.0000000e+00 5.0001088e-01] [0.0000000e+00 0.0000000e+00 4.0001156e-01] [0.0000000e+00 0.0000000e+00 3.0001005e-01] [0.0000000e+00 0.0000000e+00 2.0000340e-01] [0.0000000e+00 0.0000000e+00 5.0015229e-02] [6.6666667e-01 3.3333333e-01 1.5001238e-01] [6.6666667e-01 3.3333333e-01 1.0753233e-05] [6.6666667e-01 3.3333333e-01 8.0001272e-01] [6.6666667e-01 3.3333333e-01 3.5000728e-01] [6.6666667e-01 3.3333333e-01 6.5001523e-01] [6.6666667e-01 3.3333333e-01 5.5000934e-01] [3.3333333e-01 6.6666667e-01 6.0000810e-01] [3.3333333e-01 6.6666667e-01 4.5000815e-01] [3.3333333e-01 6.6666667e-01 7.5001016e-01] [3.3333333e-01 6.6666667e-01 2.5000995e-01] [3.3333333e-01 6.6666667e-01 9.0001581e-01] [3.3333333e-01 6.6666667e-01 1.0000513e-01]] spacegroup = 156 cell = [[3.7973, 0, 0], [-1.89865, 3.2885582657906, 0], [0, 0, 62.1067]] ========================================= Step Time Energy fmax BFGS: 0 12:50:04 -116.199548 3.239085 BFGS: 1 12:50:05 -116.642196 3.226025 BFGS: 2 12:50:05 -117.118556 3.211300 BFGS: 3 12:50:05 -117.592763 3.195874 BFGS: 4 12:50:06 -118.064677 3.179699 BFGS: 5 12:50:06 -118.534161 3.162731 BFGS: 6 12:50:07 -119.001073 3.144927 BFGS: 7 12:50:07 -119.465270 3.126250 BFGS: 8 12:50:08 -119.926609 3.106664 BFGS: 9 12:50:08 -120.384941 3.086135 BFGS: 10 12:50:09 -120.840118 3.064633 BFGS: 11 12:50:10 -121.291987 3.042127 BFGS: 12 12:50:10 -121.740599 3.018587 BFGS: 13 12:50:10 -122.189302 3.010933 BFGS: 14 12:50:11 -122.634194 2.986646 BFGS: 15 12:50:11 -123.075079 2.959935 BFGS: 16 12:50:12 -123.511974 2.935613 BFGS: 17 12:50:12 -123.944518 2.906949 BFGS: 18 12:50:13 -124.372577 2.876956 BFGS: 19 12:50:14 -124.795984 2.845649 BFGS: 20 12:50:14 -125.214562 2.813026 BFGS: 21 12:50:14 -125.628124 2.779075 BFGS: 22 12:50:15 -126.036476 2.743775 BFGS: 23 12:50:15 -126.439420 2.707101 BFGS: 24 12:50:15 -126.836749 2.669023 BFGS: 25 12:50:16 -127.228252 2.629510 BFGS: 26 12:50:17 -127.613713 2.588529 BFGS: 27 12:50:17 -127.992910 2.546045 BFGS: 28 12:50:17 -128.365616 2.502022 BFGS: 29 12:50:17 -128.731598 2.456423 BFGS: 30 12:50:17 -129.090617 2.409212 BFGS: 31 12:50:18 -129.442436 2.360762 BFGS: 32 12:50:19 -129.786832 2.310297 BFGS: 33 12:50:20 -130.123515 2.258020 BFGS: 34 12:50:20 -130.452226 2.203973 BFGS: 35 12:50:20 -130.772695 2.148114 BFGS: 36 12:50:21 -131.084649 2.090400 BFGS: 37 12:50:21 -131.387808 2.030788 BFGS: 38 12:50:22 -131.681883 1.969235 BFGS: 39 12:50:22 -131.966583 1.905696 BFGS: 40 12:50:22 -132.241606 1.840125 BFGS: 41 12:50:22 -132.506648 1.772618 BFGS: 42 12:50:23 -132.761563 1.704448 BFGS: 43 12:50:23 -133.006002 1.632929 BFGS: 44 12:50:24 -133.239477 1.558840 BFGS: 45 12:50:25 -133.461674 1.482450 BFGS: 46 12:50:25 -133.672254 1.403736 BFGS: 47 12:50:25 -133.870869 1.322656 BFGS: 48 12:50:26 -134.057166 1.239162 BFGS: 49 12:50:26 -134.230783 1.153208 BFGS: 50 12:50:26 -134.391353 1.064745 BFGS: 51 12:50:26 -134.538499 0.973727 BFGS: 52 12:50:26 -134.671844 0.880111 BFGS: 53 12:50:26 -134.791011 0.783975 BFGS: 54 12:50:27 -134.895686 0.685243 BFGS: 55 12:50:27 -134.985407 0.583687 BFGS: 56 12:50:27 -135.059768 0.479347 BFGS: 57 12:50:27 -135.118381 0.372263 BFGS: 58 12:50:28 -135.160869 0.262518 BFGS: 59 12:50:28 -135.186888 0.150274 BFGS: 60 12:50:28 -135.196188 0.036108 BFGS: 61 12:50:28 -135.196238 0.030082 BFGS: 62 12:50:29 -135.196281 0.027622 BFGS: 63 12:50:29 -135.196515 0.032389 BFGS: 64 12:50:29 -135.197114 0.055711 BFGS: 65 12:50:30 -135.198616 0.097639 BFGS: 66 12:50:30 -135.200265 0.138681 BFGS: 67 12:50:30 -135.202647 0.178120 BFGS: 68 12:50:31 -135.206568 0.214299 BFGS: 69 12:50:31 -135.212696 0.246773 BFGS: 70 12:50:32 -135.221477 0.275894 BFGS: 71 12:50:32 -135.233134 0.302490 BFGS: 72 12:50:32 -135.247893 0.326708 BFGS: 73 12:50:33 -135.265907 0.348869 BFGS: 74 12:50:33 -135.287265 0.369343 BFGS: 75 12:50:34 -135.312022 0.388383 BFGS: 76 12:50:34 -135.340220 0.406135 BFGS: 77 12:50:34 -135.371880 0.422755 BFGS: 78 12:50:35 -135.407007 0.438364 BFGS: 79 12:50:35 -135.445587 0.453145 BFGS: 80 12:50:36 -135.487627 0.467176 BFGS: 81 12:50:36 -135.533087 0.480464 BFGS: 82 12:50:36 -135.581969 0.517597 BFGS: 83 12:50:37 -135.634260 0.564565 BFGS: 84 12:50:37 -135.689945 0.611660 BFGS: 85 12:50:38 -135.749025 0.659537 BFGS: 86 12:50:38 -135.811497 0.707961 BFGS: 87 12:50:39 -135.877374 0.757235 BFGS: 88 12:50:39 -135.946662 0.806889 BFGS: 89 12:50:40 -136.019402 0.857112 BFGS: 90 12:50:40 -136.095666 0.908063 BFGS: 91 12:50:41 -136.175430 0.959009 BFGS: 92 12:50:41 -136.258775 1.010861 BFGS: 93 12:50:41 -136.345795 1.063485 BFGS: 94 12:50:42 -136.436506 1.116096 BFGS: 95 12:50:42 -136.531022 1.169124 BFGS: 96 12:50:42 -136.629480 1.222769 BFGS: 97 12:50:42 -136.732045 1.277108 BFGS: 98 12:50:43 -136.838956 1.332706 BFGS: 99 12:50:43 -136.950428 1.388741 BFGS: 100 12:50:43 -137.066857 1.446639 BFGS: 101 12:50:43 -137.188584 1.504795 BFGS: 102 12:50:43 -137.316186 1.564469 BFGS: 103 12:50:43 -137.450371 1.625110 BFGS: 104 12:50:43 -137.592107 1.687313 BFGS: 105 12:50:43 -137.742736 1.751445 BFGS: 106 12:50:43 -137.904167 1.817914 BFGS: 107 12:50:43 -138.079209 1.887244 BFGS: 108 12:50:43 -138.272174 1.960996 BFGS: 109 12:50:43 -138.489992 2.038295 BFGS: 110 12:50:43 -138.744078 2.121549 BFGS: 111 12:50:43 -139.054371 2.212092 BFGS: 112 12:50:43 -139.456412 2.647950 BFGS: 113 12:50:43 -139.958380 3.336723 BFGS: 114 12:50:43 -140.499332 4.033758 BFGS: 115 12:50:43 -141.082895 4.696047 BFGS: 116 12:50:43 -141.710324 5.284832 BFGS: 117 12:50:44 -142.379674 5.765059 BFGS: 118 12:50:44 -143.088079 6.108795 BFGS: 119 12:50:44 -143.833804 6.290436 BFGS: 120 12:50:44 -144.620289 6.285622 BFGS: 121 12:50:44 -145.462803 6.071981 BFGS: 122 12:50:45 -146.463685 5.681298 BFGS: 123 12:50:45 -147.475639 4.917510 BFGS: 124 12:50:45 -148.492369 3.908622 BFGS: 125 12:50:46 -149.508058 4.343889 BFGS: 126 12:50:46 -150.522783 4.766357 BFGS: 127 12:50:46 -151.545178 5.166805 BFGS: 128 12:50:47 -152.471978 5.934732 BFGS: 129 12:50:47 -153.300648 7.016159 BFGS: 130 12:50:47 -154.071927 8.898491 BFGS: 131 12:50:47 -154.776527 10.428515 BFGS: 132 12:50:47 -155.414593 11.638731 BFGS: 133 12:50:47 -156.006517 12.611590 BFGS: 134 12:50:47 -156.564741 13.401090 BFGS: 135 12:50:47 -157.097311 14.058276 BFGS: 136 12:50:47 -157.609816 14.611573 BFGS: 137 12:50:47 -158.106223 15.085016 BFGS: 138 12:50:48 -158.589382 15.496058 BFGS: 139 12:50:48 -159.061721 15.849649 BFGS: 140 12:50:48 -159.524795 16.157478 BFGS: 141 12:50:48 -159.979856 16.422922 BFGS: 142 12:50:48 -160.427833 16.651815 BFGS: 143 12:50:48 -160.869634 16.846378 BFGS: 144 12:50:48 -161.305458 17.013925 BFGS: 145 12:50:48 -161.736174 17.153174 BFGS: 146 12:50:48 -162.162393 17.259381 BFGS: 147 12:50:49 -162.584456 17.344978 BFGS: 148 12:50:49 -163.002808 17.405669 BFGS: 149 12:50:49 -163.417919 17.446721 BFGS: 150 12:50:49 -163.830441 17.468705 BFGS: 151 12:50:49 -164.241259 17.473654 BFGS: 152 12:50:49 -164.650571 17.460335 BFGS: 153 12:50:49 -165.059367 17.439563 BFGS: 154 12:50:49 -165.469419 17.398933 BFGS: 155 12:50:49 -165.883568 17.321905 BFGS: 156 12:50:49 -166.302902 17.204530 BFGS: 157 12:50:49 -166.729763 17.058030 BFGS: 158 12:50:49 -167.167881 16.873412 BFGS: 159 12:50:49 -167.622526 16.648612 BFGS: 160 12:50:50 -168.100783 16.379508 BFGS: 161 12:50:50 -168.612923 16.060614 BFGS: 162 12:50:50 -169.173680 15.686032 BFGS: 163 12:50:50 -169.802653 15.251340 BFGS: 164 12:50:50 -170.522177 14.756860 BFGS: 165 12:50:50 -171.353472 14.215923 BFGS: 166 12:50:50 -172.214254 13.697015 BFGS: 167 12:50:51 -173.093684 13.204185 BFGS: 168 12:50:51 -173.990299 12.753262 BFGS: 169 12:50:51 -174.900335 12.333774 BFGS: 170 12:50:51 -175.821797 11.946237 BFGS: 171 12:50:51 -176.752309 11.589299 BFGS: 172 12:50:51 -177.690148 11.263232 BFGS: 173 12:50:51 -178.633060 10.961504 BFGS: 174 12:50:51 -179.580040 10.679074 BFGS: 175 12:50:52 -180.518947 10.419753 BFGS: 176 12:50:52 -181.478471 10.139757 BFGS: 177 12:50:52 -182.493404 9.808658 BFGS: 178 12:50:52 -183.500839 9.438629 BFGS: 179 12:50:52 -184.326895 9.106554 BFGS: 180 12:50:52 -185.041392 8.804020 BFGS: 181 12:50:52 -185.684330 8.528485 BFGS: 182 12:50:52 -186.276712 8.275585 BFGS: 183 12:50:52 -186.830626 8.043715 BFGS: 184 12:50:53 -187.353344 7.829725 BFGS: 185 12:50:53 -187.850629 7.630470 BFGS: 186 12:50:53 -188.326926 7.444166 BFGS: 187 12:50:53 -188.785515 7.269665 BFGS: 188 12:50:53 -189.229481 7.106246 BFGS: 189 12:50:53 -189.661483 6.952727 BFGS: 190 12:50:53 -190.083547 6.809189 BFGS: 191 12:50:53 -190.498378 6.673998 BFGS: 192 12:50:53 -190.907818 6.546355 BFGS: 193 12:50:54 -191.313511 6.425026 BFGS: 194 12:50:54 -191.717191 6.308847 BFGS: 195 12:50:54 -192.120220 6.194855 BFGS: 196 12:50:55 -192.523259 6.083623 BFGS: 197 12:50:55 -192.925443 5.969104 BFGS: 198 12:50:55 -193.327800 5.853491 BFGS: 199 12:50:55 -193.732826 5.738978 BFGS: 200 12:50:55 -194.139561 5.624288 BFGS: 201 12:50:55 -194.549120 5.509977 BFGS: 202 12:50:56 -194.962517 5.396511 BFGS: 203 12:50:56 -195.380901 5.284000 BFGS: 204 12:50:56 -195.805619 5.172409 BFGS: 205 12:50:56 -196.237942 5.062123 BFGS: 206 12:50:56 -196.679664 4.952991 BFGS: 207 12:50:56 -197.133112 4.844924 BFGS: 208 12:50:56 -197.601337 4.736590 BFGS: 209 12:50:57 -198.088532 4.630502 BFGS: 210 12:50:57 -198.600070 4.524242 BFGS: 211 12:50:57 -199.143054 4.417807 BFGS: 212 12:50:57 -199.727036 4.310630 BFGS: 213 12:50:57 -200.363773 4.202294 BFGS: 214 12:50:57 -201.065816 4.092267 BFGS: 215 12:50:57 -201.844293 4.170866 BFGS: 216 12:50:57 -202.706393 4.265269 BFGS: 217 12:50:57 -203.651707 4.358388 BFGS: 218 12:50:57 -204.635506 4.449579 BFGS: 219 12:50:57 -205.623351 4.534886 BFGS: 220 12:50:57 -206.620223 4.619999 BFGS: 221 12:50:57 -207.628801 4.744947 BFGS: 222 12:50:57 -208.652932 4.862547 BFGS: 223 12:50:57 -209.701253 4.987268 BFGS: 224 12:50:57 -210.778050 5.092315 BFGS: 225 12:50:58 -211.882773 5.189609 BFGS: 226 12:50:58 -213.016052 5.278203 BFGS: 227 12:50:58 -214.178432 5.357409 BFGS: 228 12:50:58 -215.372465 5.427113 BFGS: 229 12:50:58 -216.605461 5.487910 BFGS: 230 12:50:58 -217.787974 5.537098 BFGS: 231 12:50:58 -218.916459 5.577529 BFGS: 232 12:50:58 -220.011634 5.612556 BFGS: 233 12:50:58 -221.091948 5.644761 BFGS: 234 12:50:58 -222.172222 5.675945 BFGS: 235 12:50:58 -223.263478 5.735827 BFGS: 236 12:50:58 -224.380075 5.809236 BFGS: 237 12:50:58 -225.538507 5.880093 BFGS: 238 12:50:58 -226.761871 5.947807 BFGS: 239 12:50:58 -228.082349 6.003658 BFGS: 240 12:50:58 -229.538087 6.039770 BFGS: 241 12:50:58 -231.156570 6.040184 BFGS: 242 12:50:58 -232.786275 6.493246 BFGS: 243 12:50:58 -234.148466 6.847836 BFGS: 244 12:50:58 -235.381431 7.108660 BFGS: 245 12:50:58 -236.521851 7.320350 BFGS: 246 12:50:58 -237.595297 7.505283 BFGS: 247 12:50:58 -238.619298 7.674234 BFGS: 248 12:50:58 -239.606217 7.831663 BFGS: 249 12:50:58 -240.569557 7.981385 BFGS: 250 12:50:58 -241.514382 8.125348 BFGS: 251 12:50:58 -242.453685 8.263061 BFGS: 252 12:50:59 -243.391631 8.395367 BFGS: 253 12:50:59 -244.335616 8.523791 BFGS: 254 12:50:59 -245.291053 8.647752 BFGS: 255 12:50:59 -246.249297 8.766565 BFGS: 256 12:50:59 -247.231224 8.881832 BFGS: 257 12:50:59 -248.236295 8.988594 BFGS: 258 12:50:59 -249.272953 9.093453 BFGS: 259 12:50:59 -250.345768 9.192171 BFGS: 260 12:50:59 -251.455450 9.283989 BFGS: 261 12:50:59 -252.621437 9.369120 BFGS: 262 12:50:59 -253.853245 9.445634 BFGS: 263 12:50:59 -255.165606 9.512487 BFGS: 264 12:50:59 -256.554448 9.565660 BFGS: 265 12:50:59 -258.053149 9.601632 BFGS: 266 12:50:59 -259.612605 9.612018 BFGS: 267 12:50:59 -261.084101 9.596682 BFGS: 268 12:51:00 -262.475411 9.552157 BFGS: 269 12:51:00 -263.797512 9.484715 BFGS: 270 12:51:00 -265.063544 9.392379 BFGS: 271 12:51:00 -266.285005 9.275703 BFGS: 272 12:51:00 -267.476194 9.134377 BFGS: 273 12:51:00 -268.649300 8.973635 BFGS: 274 12:51:00 -269.819190 8.792751 BFGS: 275 12:51:00 -270.999681 8.591975 BFGS: 276 12:51:01 -272.206055 8.373898 BFGS: 277 12:51:01 -273.336250 8.160245 BFGS: 278 12:51:01 -274.387523 7.957398 BFGS: 279 12:51:01 -275.382873 7.764535 BFGS: 280 12:51:01 -276.339598 7.581021 BFGS: 281 12:51:01 -277.270055 7.406133 BFGS: 282 12:51:01 -278.181482 7.237989 BFGS: 283 12:51:01 -279.078136 7.075096 BFGS: 284 12:51:01 -279.958814 6.917553 BFGS: 285 12:51:01 -280.828101 6.759930 BFGS: 286 12:51:01 -281.689985 6.601269 BFGS: 287 12:51:01 -282.548507 6.438144 BFGS: 288 12:51:01 -283.409474 6.267251 BFGS: 289 12:51:02 -284.280113 6.105085 BFGS: 290 12:51:02 -285.168530 6.153732 BFGS: 291 12:51:02 -286.085970 6.200292 BFGS: 292 12:51:02 -287.044996 6.267716 BFGS: 293 12:51:02 -288.051754 6.691090 BFGS: 294 12:51:02 -289.087289 7.142077 BFGS: 295 12:51:02 -290.115452 7.589165 BFGS: 296 12:51:02 -291.108110 8.008284 BFGS: 297 12:51:02 -292.051334 8.386979 BFGS: 298 12:51:02 -292.945321 8.724563 BFGS: 299 12:51:02 -293.793977 9.022467 BFGS: 300 12:51:02 -294.602866 9.284219 BFGS: 301 12:51:02 -295.374055 9.510446 BFGS: 302 12:51:03 -296.110399 9.705249 BFGS: 303 12:51:03 -296.811792 9.866182 BFGS: 304 12:51:03 -297.481690 9.998746 BFGS: 305 12:51:03 -298.118020 10.101166 BFGS: 306 12:51:03 -298.728525 10.182603 BFGS: 307 12:51:03 -299.306374 10.234310 BFGS: 308 12:51:03 -299.866561 10.274180 BFGS: 309 12:51:03 -300.395132 10.286137 BFGS: 310 12:51:03 -300.912016 10.292385 BFGS: 311 12:51:03 -301.402443 10.273975 BFGS: 312 12:51:03 -301.880337 10.245968 BFGS: 313 12:51:03 -302.340571 10.201512 BFGS: 314 12:51:03 -302.790029 10.147077 BFGS: 315 12:51:03 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12:51:12 -327.288418 5.191020 BFGS: 366 12:51:12 -327.726531 5.283052 BFGS: 367 12:51:13 -328.151716 5.281882 BFGS: 368 12:51:13 -328.559245 5.188674 BFGS: 369 12:51:13 -328.945774 5.011546 BFGS: 370 12:51:14 -329.309609 4.768056 BFGS: 371 12:51:14 -329.650413 4.458179 BFGS: 372 12:51:14 -329.969267 4.173388 BFGS: 373 12:51:14 -330.268287 4.298771 BFGS: 374 12:51:15 -330.550627 4.390153 BFGS: 375 12:51:15 -330.816143 4.445161 BFGS: 376 12:51:15 -331.065716 4.458356 BFGS: 377 12:51:16 -331.294393 4.434591 BFGS: 378 12:51:16 -331.504479 4.384417 BFGS: 379 12:51:16 -331.706809 4.315146 BFGS: 380 12:51:16 -331.907554 4.231028 BFGS: 381 12:51:16 -332.108828 4.133592 BFGS: 382 12:51:16 -332.313663 4.022437 BFGS: 383 12:51:17 -332.523960 3.895783 BFGS: 384 12:51:17 -332.744653 3.749520 BFGS: 385 12:51:17 -332.984316 3.577994 BFGS: 386 12:51:17 -333.259053 3.372269 BFGS: 387 12:51:17 -333.537644 3.263208 BFGS: 388 12:51:17 -333.827206 3.380267 BFGS: 389 12:51:17 -334.128814 3.481311 BFGS: 390 12:51:17 -334.439652 3.570328 BFGS: 391 12:51:17 -334.757327 3.827956 BFGS: 392 12:51:18 -335.079602 4.289471 BFGS: 393 12:51:18 -335.405758 5.171522 BFGS: 394 12:51:18 -335.735038 6.070007 BFGS: 395 12:51:18 -336.067403 6.967114 BFGS: 396 12:51:18 -336.401716 7.845024 BFGS: 397 12:51:18 -336.737398 8.689573 BFGS: 398 12:51:18 -337.072599 9.498350 BFGS: 399 12:51:19 -337.406794 10.258752 BFGS: 400 12:51:19 -337.738794 10.974365 BFGS: 401 12:51:19 -338.067916 11.642358 BFGS: 402 12:51:19 -338.394177 12.265265 BFGS: 403 12:51:19 -338.717087 12.851639 BFGS: 404 12:51:19 -339.037428 13.394861 BFGS: 405 12:51:19 -339.355176 13.908710 BFGS: 406 12:51:19 -339.671227 14.388519 BFGS: 407 12:51:20 -339.985907 14.845872 BFGS: 408 12:51:20 -340.300025 15.272489 BFGS: 409 12:51:20 -340.614284 15.678715 BFGS: 410 12:51:20 -340.929126 16.059240 BFGS: 411 12:51:20 -341.245833 16.416300 BFGS: 412 12:51:20 -341.564643 16.745971 BFGS: 413 12:51:21 -341.887111 17.041067 BFGS: 414 12:51:21 -342.213314 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12:51:31 -391.433707 1.535872 BFGS: 540 12:51:31 -391.504857 1.900323 BFGS: 541 12:51:31 -391.595348 2.261875 BFGS: 542 12:51:31 -391.703970 2.617152 BFGS: 543 12:51:31 -391.830125 2.951164 BFGS: 544 12:51:31 -391.972361 3.253917 BFGS: 545 12:51:31 -392.128182 3.516192 BFGS: 546 12:51:31 -392.294776 3.731014 BFGS: 547 12:51:31 -392.468841 3.892769 BFGS: 548 12:51:31 -392.647145 3.998926 BFGS: 549 12:51:32 -392.825760 4.047089 BFGS: 550 12:51:32 -393.000404 4.039037 BFGS: 551 12:51:32 -393.170591 3.977399 BFGS: 552 12:51:32 -393.333525 3.865243 BFGS: 553 12:51:32 -393.486861 3.706144 BFGS: 554 12:51:32 -393.628943 3.503022 BFGS: 555 12:51:32 -393.757905 3.259559 BFGS: 556 12:51:32 -393.872875 2.983755 BFGS: 557 12:51:32 -393.972611 2.674211 BFGS: 558 12:51:32 -394.057526 2.341501 BFGS: 559 12:51:32 -394.127320 1.980623 BFGS: 560 12:51:32 -394.184456 1.954282 BFGS: 561 12:51:32 -394.230659 1.969449 BFGS: 562 12:51:32 -394.277037 1.903398 BFGS: 563 12:51:32 -394.342746 1.881934 BFGS: 564 12:51:32 -394.446980 1.742576 BFGS: 565 12:51:32 -394.582124 1.622899 BFGS: 566 12:51:32 -394.696210 1.481683 BFGS: 567 12:51:32 -394.785088 1.401201 BFGS: 568 12:51:32 -394.849673 1.327625 BFGS: 569 12:51:32 -394.899650 1.291371 BFGS: 570 12:51:32 -394.941807 1.233692 BFGS: 571 12:51:32 -394.983031 1.217042 BFGS: 572 12:51:32 -395.058079 1.140327 BFGS: 573 12:51:33 -395.109400 1.102106 BFGS: 574 12:51:33 -395.143832 1.053441 BFGS: 575 12:51:33 -395.170738 1.005710 BFGS: 576 12:51:33 -395.194674 0.940387 BFGS: 577 12:51:33 -395.217620 0.859709 BFGS: 578 12:51:33 -395.239322 0.775141 BFGS: 579 12:51:33 -395.255110 0.712704 BFGS: 580 12:51:33 -395.266832 0.644717 BFGS: 581 12:51:33 -395.275490 0.550991 BFGS: 582 12:51:33 -395.280637 0.451779 BFGS: 583 12:51:33 -395.284444 0.355679 BFGS: 584 12:51:33 -395.287951 0.303847 BFGS: 585 12:51:33 -395.290606 0.289954 BFGS: 586 12:51:33 -395.292549 0.268986 BFGS: 587 12:51:33 -395.294110 0.244389 BFGS: 588 12:51:33 -395.295809 0.224881 BFGS: 589 12:51:33 -395.297762 0.206419 BFGS: 590 12:51:33 -395.299698 0.180330 BFGS: 591 12:51:33 -395.301349 0.146928 BFGS: 592 12:51:33 -395.302797 0.131023 BFGS: 593 12:51:33 -395.304149 0.144812 BFGS: 594 12:51:33 -395.305313 0.147537 BFGS: 595 12:51:34 -395.306186 0.130365 BFGS: 596 12:51:34 -395.306776 0.098433 BFGS: 597 12:51:34 -395.307161 0.078479 BFGS: 598 12:51:34 -395.307398 0.093221 BFGS: 599 12:51:34 -395.307534 0.093963 BFGS: 600 12:51:34 -395.307624 0.087542 BFGS: 601 12:51:34 -395.307701 0.079750 BFGS: 602 12:51:34 -395.307781 0.073748 BFGS: 603 12:51:34 -395.307871 0.071486 BFGS: 604 12:51:34 -395.307977 0.072290 BFGS: 605 12:51:34 -395.308114 0.072847 BFGS: 606 12:51:34 -395.308294 0.067265 BFGS: 607 12:51:34 -395.308488 0.049445 BFGS: 608 12:51:34 -395.308625 0.023557 BFGS: 609 12:51:35 -395.308677 0.012175 BFGS: 610 12:51:35 -395.308689 0.007676 BFGS: 611 12:51:35 -395.308693 0.004291 BFGS: 612 12:51:35 -395.308695 0.002839 BFGS: 613 12:51:35 -395.308695 0.003309 BFGS: 614 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12:51:38 -395.308699 0.004727 BFGS: 640 12:51:38 -395.308699 0.004719 BFGS: 641 12:51:38 -395.308699 0.004707 BFGS: 642 12:51:38 -395.308699 0.004689 BFGS: 643 12:51:38 -395.308699 0.004659 BFGS: 644 12:51:38 -395.308699 0.004607 BFGS: 645 12:51:38 -395.308699 0.004568 BFGS: 646 12:51:38 -395.308699 0.005376 BFGS: 647 12:51:39 -395.308700 0.006444 BFGS: 648 12:51:39 -395.308701 0.007470 BFGS: 649 12:51:39 -395.308702 0.007421 BFGS: 650 12:51:39 -395.308704 0.005484 BFGS: 651 12:51:39 -395.305470 0.151007 BFGS: 652 12:51:39 -395.308707 0.005586 BFGS: 653 12:51:39 -395.308708 0.005333 BFGS: 654 12:51:39 -395.308709 0.003785 BFGS: 655 12:51:39 -395.308710 0.003638 BFGS: 656 12:51:39 -395.308711 0.001947 BFGS: 657 12:51:39 -395.308712 0.000529 BFGS: 658 12:51:39 -395.308712 0.000054 BFGS: 659 12:51:39 -395.308712 0.000018 BFGS: 660 12:51:39 -395.308712 0.000008 BFGS: 661 12:51:39 -395.308712 0.000001 BFGS: 662 12:51:39 -395.308712 0.000000 BFGS: 663 12:51:39 -395.308712 0.000000 BFGS: 664 12:51:40 -395.308712 0.000000 Minimization converged after 664 steps. Maximum force component: 1.580579725427472e-08 eV/Angstrom Maximum stress component: 5.615602635461865e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.17135875e-29 2.34849550e-29 1.05946571e-01] [2.29677997e-29 4.26999182e-29 2.26753752e-01] [7.98586841e-29 1.62259689e-28 3.56047771e-01] [2.82721021e-29 5.97798855e-29 4.79099982e-01] [6.50841879e-29 1.36639738e-28 6.05947551e-01] [1.51628165e-28 3.24519378e-28 9.85970212e-01] [1.01786443e-28 2.04959607e-28 7.32011081e-01] [9.09352589e-29 1.87879640e-28 8.58215226e-01] [6.66666667e-01 3.33333333e-01 3.86532267e-01] [6.66666667e-01 3.33333333e-01 6.93688274e-02] [6.66666667e-01 3.33333333e-01 2.07827711e-01] [6.66666667e-01 3.33333333e-01 8.38310489e-01] [6.66666667e-01 3.33333333e-01 5.88767312e-01] [6.66666667e-01 3.33333333e-01 7.14528508e-01] [3.33333333e-01 6.66666667e-01 3.72346519e-01] [3.33333333e-01 6.66666667e-01 7.48744727e-01] [3.33333333e-01 6.66666667e-01 1.92068501e-01] [3.33333333e-01 6.66666667e-01 2.66650925e-02] [3.33333333e-01 6.66666667e-01 6.23143347e-01] [3.33333333e-01 6.66666667e-01 4.99501598e-01] [1.40095080e-28 2.90359444e-28 9.22264830e-01] [3.66907959e-29 8.53998364e-29 7.96471127e-01] [7.65074428e-29 1.62259689e-28 6.68953045e-01] [1.26366354e-28 2.56199509e-28 5.42734573e-01] [2.66542615e-29 5.97798855e-29 4.16397573e-01] [1.38672052e-30 0.00000000e+00 2.94102845e-01] [2.26485771e-29 4.48349141e-29 1.66481095e-01] [1.39056472e-29 2.88224448e-29 4.63177644e-02] [6.66666667e-01 3.33333333e-01 1.38019724e-01] [6.66666667e-01 3.33333333e-01 5.19367803e-03] [6.66666667e-01 3.33333333e-01 7.75436989e-01] [6.66666667e-01 3.33333333e-01 2.72032591e-01] [6.66666667e-01 3.33333333e-01 6.50085298e-01] [6.66666667e-01 3.33333333e-01 5.21308396e-01] [3.33333333e-01 6.66666667e-01 5.62357285e-01] [3.33333333e-01 6.66666667e-01 4.37582870e-01] [3.33333333e-01 6.66666667e-01 6.87495325e-01] [3.33333333e-01 6.66666667e-01 2.53711336e-01] [3.33333333e-01 6.66666667e-01 8.84730446e-01] [3.33333333e-01 6.66666667e-01 9.05277079e-02]] cellpar = Cell([[3.413207895441006, 5.4699822956308734e-17, -4.734682033277087e-16], [-1.706603947720503, 2.955924745849532, -1.766802562754747e-14], [-5.782986871804938e-15, -3.317277178835497e-13, 34.18443915780154]]) forces = [[ 5.80878407e-27 3.38249460e-25 -3.48462502e-11] [-8.70760347e-25 -4.99503967e-23 5.14737299e-09] [ 1.54168384e-24 8.84418307e-23 -9.11389316e-09] [ 1.44188439e-26 8.27103760e-25 -8.52327877e-11] [-2.09267792e-24 -1.20041647e-22 1.23702548e-08] [-4.35910797e-25 -2.50050185e-23 2.57675946e-09] [ 1.18831969e-24 6.81652211e-23 -7.02440504e-09] [-1.15694375e-24 -6.63628916e-23 6.83868066e-09] [-5.46127620e-25 -3.13306476e-23 3.22861359e-09] [-6.07627460e-25 -3.48584940e-23 3.59215194e-09] [-1.02557497e-24 -5.88266065e-23 6.06206881e-09] [-9.35220487e-27 -5.38140042e-25 5.54526025e-11] [ 1.55658687e-25 8.92900196e-24 -9.20130902e-10] [ 1.36249035e-24 7.81561199e-23 -8.05396408e-09] [-6.07083988e-25 -3.48122429e-23 3.58741141e-09] [-1.88772977e-24 -1.08285269e-22 1.11587636e-08] [-2.74245852e-25 -1.57381708e-23 1.62180341e-09] [-1.84916769e-25 -1.06060888e-23 1.09295418e-09] [-1.86660452e-25 -1.07073468e-23 1.10338878e-09] [ 7.22580215e-25 4.14558386e-23 -4.27200115e-09] [ 6.11487925e-25 3.50766217e-23 -3.61463506e-09] [ 1.18377248e-24 6.79045870e-23 -6.99754678e-09] [-6.98702494e-26 -4.00460116e-24 4.12678043e-10] [ 5.73022822e-25 3.28701339e-23 -3.38725718e-09] [-2.67386917e-24 -1.53380344e-22 1.58057973e-08] [ 8.50819825e-25 4.88046887e-23 -5.02930942e-09] [ 6.21820009e-25 3.56692721e-23 -3.67570751e-09] [-5.07344295e-25 -2.91014009e-23 2.99889040e-09] [-1.62159672e-26 -9.30191597e-25 9.58559576e-11] [-8.88124311e-26 -5.09729888e-24 5.25269953e-10] [-1.09594672e-24 -6.28664587e-23 6.47836920e-09] [ 5.80759491e-25 3.33172748e-23 -3.43332978e-09] [ 6.60068997e-25 3.78633372e-23 -3.90180524e-09] [ 1.71265504e-24 9.82454434e-23 -1.01241576e-08] [-2.73821673e-26 -1.57071494e-24 1.61861691e-10] [ 4.22330540e-25 2.42276908e-23 -2.49665351e-09] [ 5.28590561e-25 3.03213796e-23 -3.12460883e-09] [ 1.14530408e-24 6.57044190e-23 -6.77080988e-09] [-4.28970523e-25 -2.46069057e-23 2.53573406e-09] [ 9.11801435e-25 5.23033885e-23 -5.38984808e-09]] stress = [ 5.61560264e-11 5.61560264e-11 3.46950765e-11 8.91852785e-25 -2.22553870e-25 -3.42470820e-27] energy per atom = -9.882717789340047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0