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 12:06:08 -116.199548 3.239085 BFGS: 1 12:06:08 -116.642196 3.226025 BFGS: 2 12:06:08 -117.118556 3.211300 BFGS: 3 12:06:08 -117.592763 3.195874 BFGS: 4 12:06:08 -118.064677 3.179699 BFGS: 5 12:06:08 -118.534161 3.162731 BFGS: 6 12:06:08 -119.001073 3.144927 BFGS: 7 12:06:08 -119.465270 3.126250 BFGS: 8 12:06:08 -119.926609 3.106664 BFGS: 9 12:06:09 -120.384941 3.086135 BFGS: 10 12:06:09 -120.840118 3.064633 BFGS: 11 12:06:09 -121.291987 3.042127 BFGS: 12 12:06:09 -121.740599 3.018587 BFGS: 13 12:06:09 -122.189302 3.010933 BFGS: 14 12:06:09 -122.634194 2.986646 BFGS: 15 12:06:09 -123.075079 2.959935 BFGS: 16 12:06:09 -123.511974 2.935613 BFGS: 17 12:06:09 -123.944518 2.906949 BFGS: 18 12:06:09 -124.372577 2.876956 BFGS: 19 12:06:10 -124.795984 2.845649 BFGS: 20 12:06:10 -125.214562 2.813026 BFGS: 21 12:06:10 -125.628124 2.779075 BFGS: 22 12:06:10 -126.036476 2.743775 BFGS: 23 12:06:10 -126.439420 2.707101 BFGS: 24 12:06:11 -126.836749 2.669023 BFGS: 25 12:06:11 -127.228252 2.629510 BFGS: 26 12:06:11 -127.613713 2.588529 BFGS: 27 12:06:11 -127.992910 2.546045 BFGS: 28 12:06:12 -128.365616 2.502022 BFGS: 29 12:06:12 -128.731598 2.456423 BFGS: 30 12:06:12 -129.090617 2.409212 BFGS: 31 12:06:12 -129.442436 2.360762 BFGS: 32 12:06:12 -129.786832 2.310297 BFGS: 33 12:06:13 -130.123515 2.258020 BFGS: 34 12:06:13 -130.452226 2.203973 BFGS: 35 12:06:13 -130.772695 2.148114 BFGS: 36 12:06:13 -131.084649 2.090400 BFGS: 37 12:06:13 -131.387808 2.030788 BFGS: 38 12:06:14 -131.681883 1.969235 BFGS: 39 12:06:14 -131.966583 1.905696 BFGS: 40 12:06:14 -132.241606 1.840125 BFGS: 41 12:06:14 -132.506648 1.772618 BFGS: 42 12:06:14 -132.761563 1.704448 BFGS: 43 12:06:15 -133.006002 1.632929 BFGS: 44 12:06:15 -133.239477 1.558840 BFGS: 45 12:06:15 -133.461674 1.482450 BFGS: 46 12:06:15 -133.672254 1.403736 BFGS: 47 12:06:15 -133.870869 1.322656 BFGS: 48 12:06:15 -134.057166 1.239162 BFGS: 49 12:06:15 -134.230783 1.153208 BFGS: 50 12:06:15 -134.391353 1.064745 BFGS: 51 12:06:16 -134.538499 0.973727 BFGS: 52 12:06:16 -134.671844 0.880111 BFGS: 53 12:06:16 -134.791011 0.783975 BFGS: 54 12:06:16 -134.895686 0.685243 BFGS: 55 12:06:16 -134.985407 0.583687 BFGS: 56 12:06:16 -135.059768 0.479347 BFGS: 57 12:06:16 -135.118381 0.372263 BFGS: 58 12:06:16 -135.160869 0.262518 BFGS: 59 12:06:16 -135.186888 0.150274 BFGS: 60 12:06:16 -135.196188 0.036108 BFGS: 61 12:06:17 -135.196238 0.030082 BFGS: 62 12:06:17 -135.196281 0.027622 BFGS: 63 12:06:17 -135.196515 0.032389 BFGS: 64 12:06:17 -135.197114 0.055711 BFGS: 65 12:06:17 -135.198616 0.097639 BFGS: 66 12:06:17 -135.200265 0.138681 BFGS: 67 12:06:17 -135.202647 0.178120 BFGS: 68 12:06:18 -135.206568 0.214299 BFGS: 69 12:06:18 -135.212696 0.246773 BFGS: 70 12:06:18 -135.221477 0.275894 BFGS: 71 12:06:18 -135.233134 0.302490 BFGS: 72 12:06:18 -135.247893 0.326708 BFGS: 73 12:06:18 -135.265907 0.348869 BFGS: 74 12:06:18 -135.287265 0.369343 BFGS: 75 12:06:19 -135.312022 0.388383 BFGS: 76 12:06:19 -135.340220 0.406135 BFGS: 77 12:06:19 -135.371880 0.422755 BFGS: 78 12:06:19 -135.407007 0.438364 BFGS: 79 12:06:19 -135.445587 0.453145 BFGS: 80 12:06:20 -135.487627 0.467176 BFGS: 81 12:06:20 -135.533087 0.480464 BFGS: 82 12:06:20 -135.581969 0.517597 BFGS: 83 12:06:20 -135.634260 0.564565 BFGS: 84 12:06:20 -135.689945 0.611660 BFGS: 85 12:06:20 -135.749025 0.659537 BFGS: 86 12:06:20 -135.811497 0.707961 BFGS: 87 12:06:20 -135.877374 0.757235 BFGS: 88 12:06:21 -135.946662 0.806889 BFGS: 89 12:06:21 -136.019402 0.857112 BFGS: 90 12:06:21 -136.095666 0.908063 BFGS: 91 12:06:21 -136.175430 0.959009 BFGS: 92 12:06:21 -136.258775 1.010861 BFGS: 93 12:06:21 -136.345795 1.063485 BFGS: 94 12:06:21 -136.436506 1.116096 BFGS: 95 12:06:21 -136.531022 1.169124 BFGS: 96 12:06:22 -136.629480 1.222769 BFGS: 97 12:06:22 -136.732045 1.277108 BFGS: 98 12:06:22 -136.838956 1.332706 BFGS: 99 12:06:22 -136.950428 1.388741 BFGS: 100 12:06:22 -137.066857 1.446639 BFGS: 101 12:06:22 -137.188584 1.504795 BFGS: 102 12:06:23 -137.316186 1.564469 BFGS: 103 12:06:23 -137.450371 1.625110 BFGS: 104 12:06:23 -137.592107 1.687313 BFGS: 105 12:06:23 -137.742736 1.751445 BFGS: 106 12:06:23 -137.904167 1.817914 BFGS: 107 12:06:23 -138.079209 1.887244 BFGS: 108 12:06:24 -138.272174 1.960996 BFGS: 109 12:06:24 -138.489992 2.038295 BFGS: 110 12:06:24 -138.744078 2.121549 BFGS: 111 12:06:24 -139.054371 2.212092 BFGS: 112 12:06:25 -139.456412 2.647950 BFGS: 113 12:06:25 -139.958380 3.336723 BFGS: 114 12:06:25 -140.499332 4.033758 BFGS: 115 12:06:25 -141.082895 4.696047 BFGS: 116 12:06:25 -141.710324 5.284832 BFGS: 117 12:06:26 -142.379674 5.765059 BFGS: 118 12:06:26 -143.088079 6.108795 BFGS: 119 12:06:26 -143.833804 6.290436 BFGS: 120 12:06:26 -144.620289 6.285622 BFGS: 121 12:06:26 -145.462803 6.071981 BFGS: 122 12:06:26 -146.463685 5.681298 BFGS: 123 12:06:27 -147.475639 4.917510 BFGS: 124 12:06:27 -148.492369 3.908622 BFGS: 125 12:06:27 -149.508058 4.343889 BFGS: 126 12:06:27 -150.522784 4.766358 BFGS: 127 12:06:27 -151.545179 5.166806 BFGS: 128 12:06:28 -152.471980 5.934733 BFGS: 129 12:06:28 -153.300650 7.016160 BFGS: 130 12:06:28 -154.071929 8.898493 BFGS: 131 12:06:28 -154.776530 10.428518 BFGS: 132 12:06:28 -155.414598 11.638735 BFGS: 133 12:06:28 -156.006522 12.611595 BFGS: 134 12:06:29 -156.564747 13.401096 BFGS: 135 12:06:29 -157.097318 14.058283 BFGS: 136 12:06:29 -157.609824 14.611580 BFGS: 137 12:06:30 -158.106232 15.085024 BFGS: 138 12:06:30 -158.589391 15.496066 BFGS: 139 12:06:30 -159.061731 15.849658 BFGS: 140 12:06:30 -159.524805 16.157486 BFGS: 141 12:06:30 -159.979868 16.422931 BFGS: 142 12:06:31 -160.427845 16.651824 BFGS: 143 12:06:31 -160.869646 16.846387 BFGS: 144 12:06:31 -161.305472 17.013934 BFGS: 145 12:06:31 -161.736188 17.153182 BFGS: 146 12:06:31 -162.162408 17.259389 BFGS: 147 12:06:32 -162.584471 17.344985 BFGS: 148 12:06:32 -163.002823 17.405676 BFGS: 149 12:06:32 -163.417936 17.446728 BFGS: 150 12:06:32 -163.830457 17.468712 BFGS: 151 12:06:32 -164.241276 17.473660 BFGS: 152 12:06:32 -164.650588 17.460340 BFGS: 153 12:06:32 -165.059385 17.439567 BFGS: 154 12:06:33 -165.469437 17.398935 BFGS: 155 12:06:33 -165.883587 17.321904 BFGS: 156 12:06:33 -166.302922 17.204525 BFGS: 157 12:06:33 -166.729784 17.058018 BFGS: 158 12:06:33 -167.167903 16.873393 BFGS: 159 12:06:33 -167.622550 16.648585 BFGS: 160 12:06:33 -168.100811 16.379472 BFGS: 161 12:06:34 -168.612957 16.060567 BFGS: 162 12:06:34 -169.173724 15.685974 BFGS: 163 12:06:34 -169.802711 15.251272 BFGS: 164 12:06:34 -170.522253 14.756786 BFGS: 165 12:06:34 -171.353567 14.215848 BFGS: 166 12:06:34 -172.214353 13.696952 BFGS: 167 12:06:34 -173.093787 13.204132 BFGS: 168 12:06:35 -173.990407 12.753218 BFGS: 169 12:06:35 -174.900446 12.333737 BFGS: 170 12:06:35 -175.821909 11.946208 BFGS: 171 12:06:35 -176.752423 11.589276 BFGS: 172 12:06:35 -177.690262 11.263213 BFGS: 173 12:06:35 -178.633174 10.961490 BFGS: 174 12:06:35 -179.580154 10.679062 BFGS: 175 12:06:36 -180.519084 10.419704 BFGS: 176 12:06:36 -181.478690 10.139625 BFGS: 177 12:06:36 -182.493769 9.808346 BFGS: 178 12:06:36 -183.501750 9.437891 BFGS: 179 12:06:36 -184.328162 9.105414 BFGS: 180 12:06:36 -185.042882 8.802534 BFGS: 181 12:06:36 -185.685954 8.526723 BFGS: 182 12:06:37 -186.278409 8.273617 BFGS: 183 12:06:37 -186.832347 8.041605 BFGS: 184 12:06:37 -187.355049 7.827525 BFGS: 185 12:06:37 -187.852284 7.628222 BFGS: 186 12:06:37 -188.328498 7.441905 BFGS: 187 12:06:37 -188.786977 7.267412 BFGS: 188 12:06:37 -189.230807 7.104014 BFGS: 189 12:06:38 -189.662648 6.950521 BFGS: 190 12:06:38 -190.084531 6.807005 BFGS: 191 12:06:38 -190.499161 6.671829 BFGS: 192 12:06:38 -190.908380 6.544194 BFGS: 193 12:06:38 -191.313835 6.422869 BFGS: 194 12:06:38 -191.717263 6.306692 BFGS: 195 12:06:38 -192.120027 6.192708 BFGS: 196 12:06:39 -192.522798 6.081517 BFGS: 197 12:06:39 -192.924779 5.967222 BFGS: 198 12:06:39 -193.326850 5.851696 BFGS: 199 12:06:39 -193.731240 5.736988 BFGS: 200 12:06:39 -194.136745 5.621753 BFGS: 201 12:06:39 -194.544191 5.506511 BFGS: 202 12:06:39 -194.954292 5.391730 BFGS: 203 12:06:39 -195.367863 5.277578 BFGS: 204 12:06:40 -195.785863 5.164086 BFGS: 205 12:06:40 -196.209062 5.051726 BFGS: 206 12:06:40 -196.638730 4.940453 BFGS: 207 12:06:40 -197.076431 4.830269 BFGS: 208 12:06:40 -197.524283 4.719924 BFGS: 209 12:06:40 -197.985290 4.612003 BFGS: 210 12:06:40 -198.463410 4.504100 BFGS: 211 12:06:40 -198.963945 4.396168 BFGS: 212 12:06:40 -199.494757 4.287497 BFGS: 213 12:06:41 -200.066220 4.177192 BFGS: 214 12:06:41 -200.691527 4.063082 BFGS: 215 12:06:41 -201.384040 4.095620 BFGS: 216 12:06:41 -202.154456 4.182072 BFGS: 217 12:06:41 -202.996768 4.268038 BFGS: 218 12:06:41 -203.866102 4.349393 BFGS: 219 12:06:41 -204.749169 4.425047 BFGS: 220 12:06:41 -205.627451 4.497392 BFGS: 221 12:06:42 -206.506797 4.564797 BFGS: 222 12:06:42 -207.386643 4.624765 BFGS: 223 12:06:42 -208.272825 4.681803 BFGS: 224 12:06:42 -209.171900 4.731744 BFGS: 225 12:06:42 -210.086518 4.780829 BFGS: 226 12:06:42 -211.020681 4.816892 BFGS: 227 12:06:42 -211.968537 4.877163 BFGS: 228 12:06:42 -212.935601 4.957584 BFGS: 229 12:06:43 -213.949584 5.049114 BFGS: 230 12:06:43 -215.036276 5.145000 BFGS: 231 12:06:43 -216.162919 5.244587 BFGS: 232 12:06:43 -217.266219 5.340548 BFGS: 233 12:06:43 -218.393442 5.436375 BFGS: 234 12:06:43 -219.523153 5.529837 BFGS: 235 12:06:43 -220.691482 5.682855 BFGS: 236 12:06:43 -221.959336 6.051576 BFGS: 237 12:06:43 -223.200567 6.682862 BFGS: 238 12:06:44 -224.384978 7.116472 BFGS: 239 12:06:44 -225.421138 7.475215 BFGS: 240 12:06:44 -226.389767 7.781600 BFGS: 241 12:06:44 -227.291226 8.058214 BFGS: 242 12:06:44 -228.136061 8.313255 BFGS: 243 12:06:44 -228.933898 8.553116 BFGS: 244 12:06:44 -229.843033 8.802314 BFGS: 245 12:06:44 -230.762953 9.043686 BFGS: 246 12:06:45 -231.730189 9.286528 BFGS: 247 12:06:45 -232.778350 9.532915 BFGS: 248 12:06:45 -233.973856 9.792266 BFGS: 249 12:06:45 -235.217643 10.039113 BFGS: 250 12:06:45 -236.211253 10.224629 BFGS: 251 12:06:45 -237.409725 10.445733 BFGS: 252 12:06:45 -238.279310 10.576581 BFGS: 253 12:06:45 -239.425804 10.735731 BFGS: 254 12:06:46 -240.353536 10.857221 BFGS: 255 12:06:46 -241.123680 10.949114 BFGS: 256 12:06:46 -241.966912 11.038190 BFGS: 257 12:06:46 -242.736134 11.111328 BFGS: 258 12:06:46 -243.496958 11.177198 BFGS: 259 12:06:46 -244.222988 11.233659 BFGS: 260 12:06:46 -244.942849 11.278661 BFGS: 261 12:06:46 -245.671489 11.311596 BFGS: 262 12:06:47 -246.409173 11.331268 BFGS: 263 12:06:47 -247.162697 11.336556 BFGS: 264 12:06:47 -247.940150 11.326105 BFGS: 265 12:06:47 -248.750315 11.298484 BFGS: 266 12:06:47 -249.603532 11.252454 BFGS: 267 12:06:47 -250.510671 11.187070 BFGS: 268 12:06:47 -251.467116 11.108759 BFGS: 269 12:06:48 -252.505654 11.010993 BFGS: 270 12:06:48 -253.627566 10.902823 BFGS: 271 12:06:48 -254.824525 10.793636 BFGS: 272 12:06:48 -256.081356 10.696118 BFGS: 273 12:06:48 -257.379111 10.615383 BFGS: 274 12:06:48 -258.607500 10.559423 BFGS: 275 12:06:48 -259.797744 10.517186 BFGS: 276 12:06:48 -260.986175 10.480577 BFGS: 277 12:06:48 -262.185838 10.443822 BFGS: 278 12:06:48 -263.362105 10.404618 BFGS: 279 12:06:48 -264.473988 10.348555 BFGS: 280 12:06:48 -265.464331 10.285578 BFGS: 281 12:06:48 -266.317597 10.228784 BFGS: 282 12:06:49 -267.064187 10.188989 BFGS: 283 12:06:49 -267.744384 10.169764 BFGS: 284 12:06:49 -268.389210 10.167115 BFGS: 285 12:06:49 -269.020042 10.177404 BFGS: 286 12:06:49 -269.652901 10.198866 BFGS: 287 12:06:49 -270.299697 10.228408 BFGS: 288 12:06:49 -270.969919 10.262183 BFGS: 289 12:06:49 -271.670853 10.294746 BFGS: 290 12:06:49 -272.408384 10.321740 BFGS: 291 12:06:49 -273.188235 10.339180 BFGS: 292 12:06:49 -274.014054 10.341710 BFGS: 293 12:06:50 -274.899438 10.329353 BFGS: 294 12:06:50 -275.828809 10.294705 BFGS: 295 12:06:50 -276.864746 10.237177 BFGS: 296 12:06:50 -277.853032 10.163886 BFGS: 297 12:06:50 -279.094994 10.041331 BFGS: 298 12:06:50 -280.215916 10.006611 BFGS: 299 12:06:50 -281.546897 9.958336 BFGS: 300 12:06:50 -282.963024 9.890401 BFGS: 301 12:06:50 -284.386642 9.807202 BFGS: 302 12:06:50 -285.832015 9.713970 BFGS: 303 12:06:50 -287.285576 9.612526 BFGS: 304 12:06:50 -288.702953 9.502162 BFGS: 305 12:06:50 -290.056050 9.398394 BFGS: 306 12:06:50 -291.360175 9.300020 BFGS: 307 12:06:50 -292.621294 9.196498 BFGS: 308 12:06:51 -293.860111 9.094443 BFGS: 309 12:06:51 -295.098094 8.995093 BFGS: 310 12:06:51 -296.302706 8.903058 BFGS: 311 12:06:51 -297.377734 8.824493 BFGS: 312 12:06:51 -298.346585 8.753058 BFGS: 313 12:06:51 -299.231224 8.684949 BFGS: 314 12:06:51 -300.054910 8.617904 BFGS: 315 12:06:51 -300.846750 8.550163 BFGS: 316 12:06:51 -301.626515 8.482189 BFGS: 317 12:06:51 -302.418822 8.415056 BFGS: 318 12:06:51 -303.222464 8.354765 BFGS: 319 12:06:51 -304.066110 8.302326 BFGS: 320 12:06:51 -304.925232 8.274263 BFGS: 321 12:06:51 -305.825087 8.267158 BFGS: 322 12:06:51 -306.745077 8.298167 BFGS: 323 12:06:51 -307.658361 8.366301 BFGS: 324 12:06:51 -308.543285 8.459921 BFGS: 325 12:06:52 -309.377319 8.569181 BFGS: 326 12:06:52 -310.172363 8.686240 BFGS: 327 12:06:52 -310.957857 8.805904 BFGS: 328 12:06:52 -311.739686 8.923448 BFGS: 329 12:06:52 -312.526107 9.020502 BFGS: 330 12:06:52 -313.309696 9.078551 BFGS: 331 12:06:52 -314.081518 9.070115 BFGS: 332 12:06:52 -314.833106 8.973161 BFGS: 333 12:06:52 -315.506832 8.806811 BFGS: 334 12:06:52 -316.117341 8.570251 BFGS: 335 12:06:52 -316.685554 8.288736 BFGS: 336 12:06:52 -317.224800 7.983153 BFGS: 337 12:06:52 -317.745493 7.663752 BFGS: 338 12:06:52 -318.256158 7.726946 BFGS: 339 12:06:52 -318.762992 8.241883 BFGS: 340 12:06:52 -319.271384 8.677661 BFGS: 341 12:06:52 -319.783055 9.028100 BFGS: 342 12:06:52 -320.301406 9.299762 BFGS: 343 12:06:52 -320.824163 9.489915 BFGS: 344 12:06:52 -321.355608 9.613956 BFGS: 345 12:06:53 -321.892208 9.664928 BFGS: 346 12:06:53 -322.440615 9.662441 BFGS: 347 12:06:53 -322.996376 9.593085 BFGS: 348 12:06:53 -323.568457 9.475205 BFGS: 349 12:06:53 -324.152617 9.291140 BFGS: 350 12:06:53 -324.757399 9.053855 BFGS: 351 12:06:53 -325.380827 8.744003 BFGS: 352 12:06:53 -326.029549 8.365949 BFGS: 353 12:06:54 -326.703706 7.902777 BFGS: 354 12:06:54 -327.410750 7.351455 BFGS: 355 12:06:54 -328.115388 6.730824 BFGS: 356 12:06:54 -328.767890 6.102473 BFGS: 357 12:06:55 -329.372425 5.832845 BFGS: 358 12:06:55 -329.931330 5.622896 BFGS: 359 12:06:55 -330.449877 5.229091 BFGS: 360 12:06:55 -330.923895 4.675762 BFGS: 361 12:06:55 -331.365568 4.806063 BFGS: 362 12:06:55 -331.734065 4.920710 BFGS: 363 12:06:56 -332.135710 4.922543 BFGS: 364 12:06:56 -332.516121 4.826482 BFGS: 365 12:06:56 -332.904253 4.582992 BFGS: 366 12:06:56 -333.268839 4.532625 BFGS: 367 12:06:56 -333.638263 4.467167 BFGS: 368 12:06:57 -334.001101 4.152019 BFGS: 369 12:06:57 -334.339705 3.680010 BFGS: 370 12:06:57 -334.640440 3.183335 BFGS: 371 12:06:57 -334.943294 3.063285 BFGS: 372 12:06:57 -335.245953 2.664086 BFGS: 373 12:06:57 -335.538980 1.984566 BFGS: 374 12:06:58 -335.821542 1.513302 BFGS: 375 12:06:58 -336.082439 1.668243 BFGS: 376 12:06:58 -336.301059 1.810523 BFGS: 377 12:06:58 -336.473456 1.888339 BFGS: 378 12:06:59 -336.611512 1.949865 BFGS: 379 12:06:59 -336.728570 2.328190 BFGS: 380 12:06:59 -336.827901 2.399307 BFGS: 381 12:06:59 -336.940207 2.196933 BFGS: 382 12:06:59 -337.033016 1.738563 BFGS: 383 12:06:59 -337.097077 1.397991 BFGS: 384 12:07:00 -337.148063 1.626876 BFGS: 385 12:07:00 -337.195743 1.783765 BFGS: 386 12:07:00 -337.227271 1.767633 BFGS: 387 12:07:00 -337.250757 1.638202 BFGS: 388 12:07:01 -337.269887 1.485775 BFGS: 389 12:07:01 -337.288346 1.357057 BFGS: 390 12:07:01 -337.304711 1.294728 BFGS: 391 12:07:01 -337.318803 1.292799 BFGS: 392 12:07:02 -337.331916 1.315283 BFGS: 393 12:07:02 -337.344907 1.326208 BFGS: 394 12:07:02 -337.355351 1.299241 BFGS: 395 12:07:02 -337.362011 1.245460 BFGS: 396 12:07:03 -337.367290 1.182115 BFGS: 397 12:07:03 -337.373187 1.114479 BFGS: 398 12:07:03 -337.380172 1.056924 BFGS: 399 12:07:03 -337.387020 1.031614 BFGS: 400 12:07:03 -337.392777 1.035059 BFGS: 401 12:07:04 -337.398613 1.042390 BFGS: 402 12:07:04 -337.406244 1.031606 BFGS: 403 12:07:04 -337.415429 0.976946 BFGS: 404 12:07:04 -337.423350 0.880313 BFGS: 405 12:07:04 -337.428206 0.821727 BFGS: 406 12:07:05 -337.431416 0.808591 BFGS: 407 12:07:05 -337.434131 0.793015 BFGS: 408 12:07:05 -337.437008 0.765393 BFGS: 409 12:07:05 -337.439368 0.731110 BFGS: 410 12:07:05 -337.441157 0.734173 BFGS: 411 12:07:06 -337.442491 0.745406 BFGS: 412 12:07:06 -337.443803 0.746542 BFGS: 413 12:07:06 -337.445300 0.737611 BFGS: 414 12:07:06 -337.447130 0.721476 BFGS: 415 12:07:06 -337.449158 0.706350 BFGS: 416 12:07:07 -337.451011 0.702530 BFGS: 417 12:07:07 -337.452468 0.711684 BFGS: 418 12:07:07 -337.453725 0.726587 BFGS: 419 12:07:07 -337.454998 0.740598 BFGS: 420 12:07:07 -337.456316 0.747575 BFGS: 421 12:07:07 -337.457555 0.743837 BFGS: 422 12:07:08 -337.458574 0.732774 BFGS: 423 12:07:08 -337.459416 0.719845 BFGS: 424 12:07:08 -337.460175 0.712811 BFGS: 425 12:07:08 -337.460815 0.711694 BFGS: 426 12:07:08 -337.461307 0.714747 BFGS: 427 12:07:09 -337.461622 0.718377 BFGS: 428 12:07:09 -337.461862 0.720604 BFGS: 429 12:07:09 -337.462066 0.720816 BFGS: 430 12:07:10 -337.462311 0.719525 BFGS: 431 12:07:10 -337.462636 0.717334 BFGS: 432 12:07:10 -337.463084 0.714911 BFGS: 433 12:07:10 -337.463585 0.713201 BFGS: 434 12:07:10 -337.464001 0.712168 BFGS: 435 12:07:10 -337.464276 0.710485 BFGS: 436 12:07:11 -337.464487 0.707012 BFGS: 437 12:07:11 -337.464695 0.701053 BFGS: 438 12:07:11 -337.464948 0.691942 BFGS: 439 12:07:11 -337.465300 0.679071 BFGS: 440 12:07:11 -337.465808 0.662428 BFGS: 441 12:07:11 -337.466547 0.642507 BFGS: 442 12:07:11 -337.467554 0.620947 BFGS: 443 12:07:11 -337.468785 0.599709 BFGS: 444 12:07:12 -337.470137 0.580083 BFGS: 445 12:07:12 -337.471716 0.557721 BFGS: 446 12:07:12 -337.473928 0.523686 BFGS: 447 12:07:12 -337.477503 0.473985 BFGS: 448 12:07:12 -337.482610 0.497975 BFGS: 449 12:07:13 -337.487981 0.520312 BFGS: 450 12:07:13 -337.491653 0.522040 BFGS: 451 12:07:13 -337.493612 0.505676 BFGS: 452 12:07:13 -337.494949 0.483364 BFGS: 453 12:07:14 -337.496449 0.455881 BFGS: 454 12:07:14 -337.498229 0.428833 BFGS: 455 12:07:14 -337.500094 0.415186 BFGS: 456 12:07:14 -337.501585 0.467235 BFGS: 457 12:07:15 -337.502531 0.502605 BFGS: 458 12:07:15 -337.503060 0.514168 BFGS: 459 12:07:15 -337.503332 0.513279 BFGS: 460 12:07:15 -337.503467 0.512120 BFGS: 461 12:07:15 -337.503541 0.515124 BFGS: 462 12:07:15 -337.503585 0.521643 BFGS: 463 12:07:16 -337.503612 0.529688 BFGS: 464 12:07:16 -337.503628 0.537511 BFGS: 465 12:07:16 -337.503637 0.544320 BFGS: 466 12:07:16 -337.503644 0.549479 BFGS: 467 12:07:17 -337.503648 0.553192 BFGS: 468 12:07:17 -337.503651 0.554806 BFGS: 469 12:07:17 -337.503653 0.555080 BFGS: 470 12:07:17 -337.503654 0.554527 BFGS: 471 12:07:18 -337.503655 0.553948 BFGS: 472 12:07:18 -337.503655 0.553978 BFGS: 473 12:07:18 -337.503655 0.554621 BFGS: 474 12:07:18 -337.503655 0.555077 BFGS: 475 12:07:19 -337.503655 0.555864 BFGS: 476 12:07:19 -337.503655 0.556027 BFGS: 477 12:07:19 -337.503655 0.556754 BFGS: 478 12:07:19 -337.503656 0.557278 BFGS: 479 12:07:20 -337.503656 0.558297 BFGS: 480 12:07:20 -337.503656 0.559770 BFGS: 481 12:07:20 -337.503657 0.562192 BFGS: 482 12:07:20 -337.503661 0.565997 BFGS: 483 12:07:21 -337.503669 0.572052 BFGS: 484 12:07:21 -337.503692 0.581697 BFGS: 485 12:07:21 -337.503752 0.596935 BFGS: 486 12:07:21 -337.503906 0.620173 BFGS: 487 12:07:22 -337.504316 0.656534 BFGS: 488 12:07:22 -337.505373 0.709034 BFGS: 489 12:07:22 -337.508066 0.777716 BFGS: 490 12:07:22 -337.514550 0.843132 BFGS: 491 12:07:23 -337.528329 0.836953 BFGS: 492 12:07:23 -337.550547 0.633294 BFGS: 493 12:07:23 -337.570868 0.243220 BFGS: 494 12:07:24 -337.577711 0.132455 BFGS: 495 12:07:24 -337.578603 0.145222 BFGS: 496 12:07:24 -337.578935 0.150629 BFGS: 497 12:07:25 -337.579117 0.157903 BFGS: 498 12:07:25 -337.579184 0.160546 BFGS: 499 12:07:25 -337.579338 0.179278 BFGS: 500 12:07:25 -337.579426 0.185574 BFGS: 501 12:07:25 -337.579677 0.187444 BFGS: 502 12:07:25 -337.580807 0.172065 BFGS: 503 12:07:26 -337.586729 0.164551 BFGS: 504 12:07:26 -337.602772 0.357501 BFGS: 505 12:07:26 -337.634553 0.634894 BFGS: 506 12:07:26 -337.686546 0.975959 BFGS: 507 12:07:26 -337.761767 1.352366 BFGS: 508 12:07:26 -337.861134 1.732255 BFGS: 509 12:07:27 -337.983372 2.083462 BFGS: 510 12:07:27 -338.124620 2.375426 BFGS: 511 12:07:27 -338.280337 2.590437 BFGS: 512 12:07:27 -338.441386 2.697878 BFGS: 513 12:07:27 -338.603903 2.696885 BFGS: 514 12:07:28 -338.762668 2.589661 BFGS: 515 12:07:28 -338.910831 2.379213 BFGS: 516 12:07:28 -339.043659 2.083868 BFGS: 517 12:07:28 -339.153815 1.698644 BFGS: 518 12:07:28 -339.239433 1.243252 BFGS: 519 12:07:28 -339.295469 0.833372 BFGS: 520 12:07:29 -339.318785 0.725357 BFGS: 521 12:07:29 -339.322061 0.671856 BFGS: 522 12:07:29 -339.327321 0.876236 BFGS: 523 12:07:29 -339.328210 0.903159 BFGS: 524 12:07:30 -339.331977 0.952773 BFGS: 525 12:07:30 -339.336259 0.957377 BFGS: 526 12:07:30 -339.346908 0.910402 BFGS: 527 12:07:30 -339.361342 0.782317 BFGS: 528 12:07:31 -339.375655 0.669271 BFGS: 529 12:07:31 -339.380650 0.675712 BFGS: 530 12:07:31 -339.381506 0.674907 BFGS: 531 12:07:31 -339.381647 0.679676 BFGS: 532 12:07:31 -339.381735 0.684590 BFGS: 533 12:07:32 -339.381767 0.686268 BFGS: 534 12:07:32 -339.381782 0.686533 BFGS: 535 12:07:32 -339.381794 0.686722 BFGS: 536 12:07:33 -339.381801 0.686891 BFGS: 537 12:07:33 -339.381817 0.687297 BFGS: 538 12:07:33 -339.381841 0.687997 BFGS: 539 12:07:33 -339.381906 0.690121 BFGS: 540 12:07:34 -339.382037 0.694824 BFGS: 541 12:07:34 -339.382279 0.704148 BFGS: 542 12:07:34 -339.382589 0.715435 BFGS: 543 12:07:34 -339.382874 0.721363 BFGS: 544 12:07:35 -339.383068 0.722015 BFGS: 545 12:07:35 -339.383190 0.723824 BFGS: 546 12:07:35 -339.383268 0.726246 BFGS: 547 12:07:35 -339.383325 0.729566 BFGS: 548 12:07:35 -339.383353 0.730856 BFGS: 549 12:07:35 -339.383391 0.733121 BFGS: 550 12:07:36 -339.383407 0.733182 BFGS: 551 12:07:36 -339.383506 0.731908 BFGS: 552 12:07:36 -339.383679 0.728840 BFGS: 553 12:07:36 -339.384167 0.720963 BFGS: 554 12:07:37 -339.385334 0.705838 BFGS: 555 12:07:37 -339.388377 0.675698 BFGS: 556 12:07:37 -339.392320 0.649299 BFGS: 557 12:07:37 -339.396914 0.627029 BFGS: 558 12:07:38 -339.402002 0.625811 BFGS: 559 12:07:38 -339.407445 0.623108 BFGS: 560 12:07:38 -339.413150 0.618608 BFGS: 561 12:07:38 -339.419046 0.612800 BFGS: 562 12:07:38 -339.425085 0.605982 BFGS: 563 12:07:39 -339.431218 0.598595 BFGS: 564 12:07:39 -339.437414 0.590292 BFGS: 565 12:07:39 -339.443640 0.581453 BFGS: 566 12:07:39 -339.449873 0.572166 BFGS: 567 12:07:40 -339.456090 0.562496 BFGS: 568 12:07:40 -339.462273 0.552498 BFGS: 569 12:07:40 -339.468405 0.542220 BFGS: 570 12:07:40 -339.474472 0.531702 BFGS: 571 12:07:40 -339.480463 0.520978 BFGS: 572 12:07:41 -339.486366 0.510079 BFGS: 573 12:07:41 -339.492173 0.499029 BFGS: 574 12:07:41 -339.497877 0.487849 BFGS: 575 12:07:41 -339.503471 0.476557 BFGS: 576 12:07:42 -339.508949 0.465168 BFGS: 577 12:07:42 -339.514308 0.453695 BFGS: 578 12:07:42 -339.519544 0.442150 BFGS: 579 12:07:42 -339.524653 0.430541 BFGS: 580 12:07:42 -339.529634 0.418875 BFGS: 581 12:07:43 -339.534454 0.407323 BFGS: 582 12:07:43 -339.539164 0.395982 BFGS: 583 12:07:43 -339.543748 0.384354 BFGS: 584 12:07:43 -339.548201 0.372605 BFGS: 585 12:07:44 -339.552518 0.360850 BFGS: 586 12:07:44 -339.556699 0.348982 BFGS: 587 12:07:44 -339.560742 0.337075 BFGS: 588 12:07:44 -339.564646 0.325140 BFGS: 589 12:07:44 -339.568415 0.313181 BFGS: 590 12:07:45 -339.572042 0.301436 BFGS: 591 12:07:45 -339.575531 0.289513 BFGS: 592 12:07:45 -339.578880 0.277518 BFGS: 593 12:07:45 -339.582089 0.265620 BFGS: 594 12:07:46 -339.585158 0.253596 BFGS: 595 12:07:46 -339.588084 0.241533 BFGS: 596 12:07:46 -339.590869 0.229451 BFGS: 597 12:07:46 -339.593511 0.217356 BFGS: 598 12:07:47 -339.596010 0.205250 BFGS: 599 12:07:47 -339.598367 0.193136 BFGS: 600 12:07:47 -339.600581 0.181013 BFGS: 601 12:07:47 -339.602652 0.168883 BFGS: 602 12:07:47 -339.604580 0.156748 BFGS: 603 12:07:47 -339.606364 0.144606 BFGS: 604 12:07:48 -339.608006 0.132460 BFGS: 605 12:07:48 -339.609504 0.120311 BFGS: 606 12:07:48 -339.610859 0.108159 BFGS: 607 12:07:48 -339.612070 0.096005 BFGS: 608 12:07:49 -339.613139 0.083898 BFGS: 609 12:07:49 -339.614064 0.071780 BFGS: 610 12:07:49 -339.614849 0.059641 BFGS: 611 12:07:49 -339.615512 0.048427 BFGS: 612 12:07:50 -339.616034 0.037524 BFGS: 613 12:07:50 -339.616416 0.026247 BFGS: 614 12:07:50 -339.616656 0.014587 BFGS: 615 12:07:50 -339.616753 0.002535 BFGS: 616 12:07:51 -339.616755 0.000223 BFGS: 617 12:07:51 -339.616755 0.000111 BFGS: 618 12:07:51 -339.616755 0.000026 BFGS: 619 12:07:51 -339.616755 0.000016 BFGS: 620 12:07:52 -339.616755 0.000013 BFGS: 621 12:07:52 -339.616755 0.000005 BFGS: 622 12:07:52 -339.616755 0.000002 BFGS: 623 12:07:52 -339.616755 0.000001 BFGS: 624 12:07:53 -339.616755 0.000000 BFGS: 625 12:07:53 -339.616755 0.000000 BFGS: 626 12:07:53 -339.616755 0.000000 BFGS: 627 12:07:53 -339.616755 0.000000 BFGS: 628 12:07:54 -339.616755 0.000000 Minimization converged after 628 steps. Maximum force component: 1.3570870945121652e-08 eV/Angstrom Maximum stress component: 8.633759449376986e-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 = [[0.00000000e+00 0.00000000e+00 1.36980304e-01] [0.00000000e+00 0.00000000e+00 3.12426775e-01] [0.00000000e+00 0.00000000e+00 4.23024839e-01] [9.01550187e-30 1.72156571e-29 5.32233750e-01] [0.00000000e+00 0.00000000e+00 6.41530772e-01] [0.00000000e+00 0.00000000e+00 2.64956070e-02] [0.00000000e+00 0.00000000e+00 8.03115099e-01] [0.00000000e+00 0.00000000e+00 9.15729424e-01] [6.66666667e-01 3.33333333e-01 4.09423471e-01] [6.66666667e-01 3.33333333e-01 4.39114889e-02] [6.66666667e-01 3.33333333e-01 2.32268733e-01] [6.66666667e-01 3.33333333e-01 9.32611815e-01] [6.66666667e-01 3.33333333e-01 6.20443786e-01] [6.66666667e-01 3.33333333e-01 7.31828343e-01] [3.33333333e-01 6.66666667e-01 3.95706316e-01] [3.33333333e-01 6.66666667e-01 8.22885850e-01] [3.33333333e-01 6.66666667e-01 2.13746580e-01] [3.33333333e-01 6.66666667e-01 1.42654517e-02] [3.33333333e-01 6.66666667e-01 7.11873799e-01] [3.33333333e-01 6.66666667e-01 5.12010235e-01] [3.74597446e-29 6.88626282e-29 9.71372260e-01] [0.00000000e+00 0.00000000e+00 8.60834639e-01] [0.00000000e+00 0.00000000e+00 7.47403230e-01] [0.00000000e+00 0.00000000e+00 5.87448984e-01] [1.02094024e-29 1.72156571e-29 4.78215927e-01] [0.00000000e+00 0.00000000e+00 3.68465521e-01] [7.38769617e-30 1.29117428e-29 2.55151392e-01] [0.00000000e+00 0.00000000e+00 8.09090894e-02] [6.66666667e-01 3.33333333e-01 1.77530911e-01] [6.66666667e-01 3.33333333e-01 9.89576241e-01] [6.66666667e-01 3.33333333e-01 8.41749502e-01] [6.66666667e-01 3.33333333e-01 2.88250661e-01] [6.66666667e-01 3.33333333e-01 6.77508196e-01] [6.66666667e-01 3.33333333e-01 5.57757523e-01] [3.33333333e-01 6.66666667e-01 6.56399914e-01] [3.33333333e-01 6.66666667e-01 4.51345119e-01] [3.33333333e-01 6.66666667e-01 7.68598070e-01] [3.33333333e-01 6.66666667e-01 3.38553555e-01] [3.33333333e-01 6.66666667e-01 9.53127142e-01] [3.33333333e-01 6.66666667e-01 1.57216265e-01]] cellpar = Cell([[3.386305789234845, 2.3523631506402607e-17, -8.433406431946749e-17], [-1.6931528946174226, 2.9326268384597016, -1.3963516502001109e-14], [-1.849909261828665e-15, -2.597981974831263e-13, 38.65451243681021]]) forces = [[ 5.10168272e-25 7.16471884e-23 -1.06601476e-08] [ 7.35516905e-26 1.03335041e-23 -1.53748415e-09] [ 5.39280268e-25 7.57356290e-23 -1.12684531e-08] [ 1.89749501e-25 2.66481062e-23 -3.96488337e-09] [-3.24328882e-25 -4.55321065e-23 6.77458585e-09] [-1.33400784e-25 -1.87345855e-23 2.78745686e-09] [-1.77709715e-25 -2.49572585e-23 3.71330775e-09] [ 1.32720676e-27 1.86390723e-25 -2.77324577e-11] [-5.73385611e-26 -8.02832528e-24 1.19453727e-09] [ 2.83496926e-26 3.98138394e-24 -5.92376916e-10] [ 7.87202307e-26 1.10472863e-23 -1.64369645e-09] [-1.40846478e-25 -1.97802465e-23 2.94303729e-09] [-1.89346825e-25 -2.65915550e-23 3.95646930e-09] [-5.13627012e-26 -7.21329281e-24 1.07324192e-09] [ 2.39354131e-26 3.36545150e-24 -5.00734371e-10] [ 1.41652923e-25 1.99096076e-23 -2.96226982e-09] [ 8.63327807e-26 1.21163803e-23 -1.80276339e-09] [-5.19700325e-26 -7.29058208e-24 1.08474154e-09] [-1.74580099e-25 -2.45036358e-23 3.64582942e-09] [ 1.11587784e-25 1.56732046e-23 -2.33196415e-09] [ 5.86903537e-25 8.24237621e-23 -1.22635583e-08] [-1.10198886e-25 -1.54741361e-23 2.30234724e-09] [-5.04870028e-26 -7.09031119e-24 1.05494389e-09] [ 4.33981938e-25 6.09477056e-23 -9.06820705e-09] [-2.03876650e-25 -2.86305866e-23 4.25985189e-09] [-5.48270968e-25 -7.69947419e-23 1.14557960e-08] [-4.30937870e-26 -6.05353315e-24 9.00683291e-10] [-6.49468256e-25 -9.12102517e-23 1.35708709e-08] [ 1.09322233e-25 1.53570600e-23 -2.28492237e-09] [ 3.36182967e-26 4.71455835e-24 -7.01470850e-10] [-2.30544032e-26 -3.24377411e-24 4.82623052e-10] [-1.99305548e-25 -2.79900166e-23 4.16454176e-09] [ 1.55763730e-26 2.18683228e-24 -3.25371525e-10] [-3.06525001e-26 -4.30478643e-24 6.40494900e-10] [ 2.42864752e-25 3.40914188e-23 -5.07236385e-09] [-1.12307761e-25 -1.57692903e-23 2.34626409e-09] [ 1.28450018e-25 1.80393081e-23 -2.68400884e-09] [ 7.13840947e-26 1.00260646e-23 -1.49174491e-09] [ 6.70555354e-26 9.42522119e-24 -1.40234007e-09] [-2.02670507e-25 -2.84627108e-23 4.23487238e-09]] stress = [-8.63375945e-11 -8.63375945e-11 5.63427745e-13 -5.77314158e-25 -4.59022188e-27 8.50223429e-28] energy per atom = -8.490418883749449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0