element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP52_156_10a8b8c_10a9b7c 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', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932', '21.263682', '0.028848921', '0.95188566', '0.83628609', '0.76018506', '0.68270684', '0.52884282', '0.45189268', '0.33656579', '0.25957247', '0.1442447', '0.30773292', '0.80741518', '0.23071556', '0.4230449', '0.11541171', '0.50001106', '0.73117444', '0.92306627', '3.4184515e-05', '0.65384703', '0.10577424', '0.9904266', '0.87493215', '0.72137916', '0.60581334', '0.22112045', '0.49043271', '0.37499345', '0.8460202', '0.96157297', '0.69240365', '0.57692579', '0.77009504', '0.46155818', '0.34615236', '0.19227622', '0.076928752', '0.91344237', '0.067299263', '0.18268451', '0.29813548', '0.41343788', '0.56726972', '0.64424432', '0.7966112', '0.26924654', '0.61540839', '0.038463569', '0.53842591', '0.88460449', '0.15385317', '0.38458364'] 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', '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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.8848921e-02] [0.0000000e+00 0.0000000e+00 9.5188566e-01] [0.0000000e+00 0.0000000e+00 8.3628609e-01] [0.0000000e+00 0.0000000e+00 7.6018506e-01] [0.0000000e+00 0.0000000e+00 6.8270684e-01] [0.0000000e+00 0.0000000e+00 5.2884282e-01] [0.0000000e+00 0.0000000e+00 4.5189268e-01] [0.0000000e+00 0.0000000e+00 3.3656579e-01] [0.0000000e+00 0.0000000e+00 2.5957247e-01] [0.0000000e+00 0.0000000e+00 1.4424470e-01] [3.3333333e-01 6.6666667e-01 1.0577424e-01] [3.3333333e-01 6.6666667e-01 9.9042660e-01] [3.3333333e-01 6.6666667e-01 8.7493215e-01] [3.3333333e-01 6.6666667e-01 7.2137916e-01] [3.3333333e-01 6.6666667e-01 6.0581334e-01] [3.3333333e-01 6.6666667e-01 2.2112045e-01] [3.3333333e-01 6.6666667e-01 4.9043271e-01] [3.3333333e-01 6.6666667e-01 3.7499345e-01] [6.6666667e-01 3.3333333e-01 9.1344237e-01] [6.6666667e-01 3.3333333e-01 6.7299263e-02] [6.6666667e-01 3.3333333e-01 1.8268451e-01] [6.6666667e-01 3.3333333e-01 2.9813548e-01] [6.6666667e-01 3.3333333e-01 4.1343788e-01] [6.6666667e-01 3.3333333e-01 5.6726972e-01] [6.6666667e-01 3.3333333e-01 6.4424432e-01] [6.6666667e-01 3.3333333e-01 7.9661120e-01] [0.0000000e+00 0.0000000e+00 3.0773292e-01] [0.0000000e+00 0.0000000e+00 8.0741518e-01] [0.0000000e+00 0.0000000e+00 2.3071556e-01] [0.0000000e+00 0.0000000e+00 4.2304490e-01] [0.0000000e+00 0.0000000e+00 1.1541171e-01] [0.0000000e+00 0.0000000e+00 5.0001106e-01] [0.0000000e+00 0.0000000e+00 7.3117444e-01] [0.0000000e+00 0.0000000e+00 9.2306627e-01] [0.0000000e+00 0.0000000e+00 3.4184515e-05] [0.0000000e+00 0.0000000e+00 6.5384703e-01] [3.3333333e-01 6.6666667e-01 8.4602020e-01] [3.3333333e-01 6.6666667e-01 9.6157297e-01] [3.3333333e-01 6.6666667e-01 6.9240365e-01] [3.3333333e-01 6.6666667e-01 5.7692579e-01] [3.3333333e-01 6.6666667e-01 7.7009504e-01] [3.3333333e-01 6.6666667e-01 4.6155818e-01] [3.3333333e-01 6.6666667e-01 3.4615236e-01] [3.3333333e-01 6.6666667e-01 1.9227622e-01] [3.3333333e-01 6.6666667e-01 7.6928752e-02] [6.6666667e-01 3.3333333e-01 2.6924654e-01] [6.6666667e-01 3.3333333e-01 6.1540839e-01] [6.6666667e-01 3.3333333e-01 3.8463569e-02] [6.6666667e-01 3.3333333e-01 5.3842591e-01] [6.6666667e-01 3.3333333e-01 8.8460449e-01] [6.6666667e-01 3.3333333e-01 1.5385317e-01] [6.6666667e-01 3.3333333e-01 3.8458364e-01]] spacegroup = 156 cell = [[3.7932, 0, 0], [-1.8966, 3.2850075616351, 0], [0, 0, 80.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:52:59 -151.282282 3.2644 BFGS: 1 15:53:00 -151.739571 3.2562 BFGS: 2 15:53:00 -152.229810 3.2466 BFGS: 3 15:53:00 -152.720131 3.2370 BFGS: 4 15:53:00 -153.210638 3.2274 BFGS: 5 15:53:01 -153.701405 3.2175 BFGS: 6 15:53:01 -154.192485 3.2074 BFGS: 7 15:53:01 -154.683911 3.1970 BFGS: 8 15:53:01 -155.175705 3.1862 BFGS: 9 15:53:01 -155.667882 3.1751 BFGS: 10 15:53:02 -156.160362 3.1634 BFGS: 11 15:53:02 -156.653135 3.1514 BFGS: 12 15:53:02 -157.146153 3.1386 BFGS: 13 15:53:02 -157.639403 3.1253 BFGS: 14 15:53:03 -158.132868 3.1114 BFGS: 15 15:53:03 -158.627846 3.0980 BFGS: 16 15:53:03 -159.125978 3.0960 BFGS: 17 15:53:03 -159.624077 3.0835 BFGS: 18 15:53:03 -160.128936 3.0697 BFGS: 19 15:53:03 -160.635329 3.0532 BFGS: 20 15:53:03 -161.137059 3.0372 BFGS: 21 15:53:03 -161.672239 3.0218 BFGS: 22 15:53:03 -162.225455 3.0063 BFGS: 23 15:53:04 -162.819598 2.9910 BFGS: 24 15:53:04 -163.432330 3.0376 BFGS: 25 15:53:04 -164.015366 3.2359 BFGS: 26 15:53:04 -164.566286 3.3801 BFGS: 27 15:53:04 -165.055901 3.4328 BFGS: 28 15:53:04 -165.525743 3.4608 BFGS: 29 15:53:04 -165.987805 3.4803 BFGS: 30 15:53:04 -166.446084 3.4971 BFGS: 31 15:53:04 -166.901054 3.5127 BFGS: 32 15:53:04 -167.352820 3.5277 BFGS: 33 15:53:04 -167.801390 3.5427 BFGS: 34 15:53:04 -168.246701 3.5580 BFGS: 35 15:53:04 -168.688815 3.5742 BFGS: 36 15:53:05 -169.127727 3.5914 BFGS: 37 15:53:05 -169.563586 3.6101 BFGS: 38 15:53:05 -169.996537 3.6307 BFGS: 39 15:53:05 -170.426716 3.6535 BFGS: 40 15:53:05 -170.854391 3.6787 BFGS: 41 15:53:05 -171.279945 3.7069 BFGS: 42 15:53:05 -171.703578 3.7383 BFGS: 43 15:53:05 -172.125528 3.7729 BFGS: 44 15:53:05 -172.546030 3.8110 BFGS: 45 15:53:05 -172.965310 3.8527 BFGS: 46 15:53:05 -173.383588 3.8981 BFGS: 47 15:53:06 -173.801017 3.9472 BFGS: 48 15:53:06 -174.217849 4.0000 BFGS: 49 15:53:06 -174.633744 4.0565 BFGS: 50 15:53:06 -175.050062 4.1172 BFGS: 51 15:53:06 -175.466459 4.1818 BFGS: 52 15:53:06 -175.883250 4.2504 BFGS: 53 15:53:06 -176.300384 4.3230 BFGS: 54 15:53:06 -176.717906 4.3996 BFGS: 55 15:53:06 -177.137486 4.4804 BFGS: 56 15:53:06 -177.558596 4.5651 BFGS: 57 15:53:06 -177.981697 4.6669 BFGS: 58 15:53:07 -178.404907 4.7587 BFGS: 59 15:53:07 -178.833880 4.8535 BFGS: 60 15:53:07 -179.265880 4.9506 BFGS: 61 15:53:07 -179.701906 5.0487 BFGS: 62 15:53:07 -180.141819 5.1465 BFGS: 63 15:53:07 -180.587807 5.2407 BFGS: 64 15:53:07 -181.041510 5.3274 BFGS: 65 15:53:07 -181.505323 5.4002 BFGS: 66 15:53:07 -181.982639 5.4494 BFGS: 67 15:53:07 -182.479821 5.4578 BFGS: 68 15:53:07 -183.004931 5.3988 BFGS: 69 15:53:08 -183.567749 5.2300 BFGS: 70 15:53:08 -184.144382 4.9099 BFGS: 71 15:53:08 -184.704477 4.4205 BFGS: 72 15:53:08 -185.212537 3.7962 BFGS: 73 15:53:08 -185.642345 3.0800 BFGS: 74 15:53:08 -185.983588 2.3059 BFGS: 75 15:53:08 -186.242653 1.5221 BFGS: 76 15:53:08 -186.441375 1.3526 BFGS: 77 15:53:08 -186.606531 1.5463 BFGS: 78 15:53:09 -186.757351 2.1026 BFGS: 79 15:53:09 -186.902958 2.4070 BFGS: 80 15:53:09 -187.045005 2.4737 BFGS: 81 15:53:09 -187.179213 2.2766 BFGS: 82 15:53:09 -187.296340 1.7637 BFGS: 83 15:53:09 -187.389988 0.9301 BFGS: 84 15:53:09 -187.474745 1.6299 BFGS: 85 15:53:10 -187.579432 2.1969 BFGS: 86 15:53:10 -187.700278 2.3426 BFGS: 87 15:53:10 -187.831219 2.2802 BFGS: 88 15:53:10 -187.968855 2.5308 BFGS: 89 15:53:10 -188.106209 3.2282 BFGS: 90 15:53:10 -188.258242 3.9156 BFGS: 91 15:53:10 -188.423967 4.5466 BFGS: 92 15:53:10 -188.594972 5.0379 BFGS: 93 15:53:11 -188.776377 5.3549 BFGS: 94 15:53:11 -188.957057 5.4145 BFGS: 95 15:53:11 -189.140568 5.1770 BFGS: 96 15:53:11 -189.331471 4.6073 BFGS: 97 15:53:11 -189.532487 3.7424 BFGS: 98 15:53:11 -189.718794 2.8426 BFGS: 99 15:53:11 -189.901018 1.9851 BFGS: 100 15:53:12 -190.077312 2.0356 BFGS: 101 15:53:12 -190.265821 3.2519 BFGS: 102 15:53:12 -190.437921 4.4720 BFGS: 103 15:53:12 -190.596762 5.6808 BFGS: 104 15:53:12 -190.754447 6.8792 BFGS: 105 15:53:12 -190.918890 8.0529 BFGS: 106 15:53:12 -191.096555 9.1787 BFGS: 107 15:53:13 -191.284442 10.1911 BFGS: 108 15:53:13 -191.483014 11.0586 BFGS: 109 15:53:13 -191.700131 11.7953 BFGS: 110 15:53:13 -191.946712 12.4394 BFGS: 111 15:53:13 -192.235609 13.0075 BFGS: 112 15:53:13 -192.580041 13.5322 BFGS: 113 15:53:13 -192.991054 14.0305 BFGS: 114 15:53:13 -193.478281 14.5153 BFGS: 115 15:53:14 -194.048907 14.9904 BFGS: 116 15:53:14 -194.705821 15.4577 BFGS: 117 15:53:14 -195.446108 15.8997 BFGS: 118 15:53:14 -196.262114 16.3103 BFGS: 119 15:53:14 -197.140884 16.6767 BFGS: 120 15:53:14 -198.066574 16.9721 BFGS: 121 15:53:14 -199.021205 17.1797 BFGS: 122 15:53:14 -199.974236 17.2518 BFGS: 123 15:53:15 -200.942049 17.2276 BFGS: 124 15:53:15 -201.908589 17.0661 BFGS: 125 15:53:15 -202.859139 16.7344 BFGS: 126 15:53:15 -203.779308 16.2085 BFGS: 127 15:53:15 -204.655180 15.4780 BFGS: 128 15:53:15 -205.473050 14.5507 BFGS: 129 15:53:15 -206.219757 13.4553 BFGS: 130 15:53:15 -206.882291 12.2390 BFGS: 131 15:53:16 -207.452181 10.9584 BFGS: 132 15:53:16 -207.936655 9.6644 BFGS: 133 15:53:16 -208.372450 8.3940 BFGS: 134 15:53:16 -208.808644 7.3845 BFGS: 135 15:53:16 -209.272473 7.7598 BFGS: 136 15:53:16 -209.749469 7.8915 BFGS: 137 15:53:16 -210.187374 7.9068 BFGS: 138 15:53:16 -210.602666 7.8540 BFGS: 139 15:53:16 -211.005057 7.7262 BFGS: 140 15:53:16 -211.398730 7.5009 BFGS: 141 15:53:16 -211.783254 7.1642 BFGS: 142 15:53:17 -212.159498 6.7175 BFGS: 143 15:53:17 -212.532240 6.1820 BFGS: 144 15:53:17 -212.910806 5.5648 BFGS: 145 15:53:17 -213.305678 4.8430 BFGS: 146 15:53:17 -213.723361 4.8821 BFGS: 147 15:53:17 -214.164790 5.8970 BFGS: 148 15:53:17 -214.628646 6.9755 BFGS: 149 15:53:17 -215.114140 8.0512 BFGS: 150 15:53:17 -215.611916 9.0367 BFGS: 151 15:53:17 -216.099088 9.8324 BFGS: 152 15:53:17 -216.599259 10.4157 BFGS: 153 15:53:18 -217.142290 11.0186 BFGS: 154 15:53:18 -217.745589 11.4646 BFGS: 155 15:53:18 -218.426952 12.5848 BFGS: 156 15:53:18 -219.156304 13.4703 BFGS: 157 15:53:18 -219.856828 14.9161 BFGS: 158 15:53:18 -220.672432 15.0527 BFGS: 159 15:53:18 -221.481568 15.4712 BFGS: 160 15:53:18 -222.391181 15.3106 BFGS: 161 15:53:18 -223.330843 14.9543 BFGS: 162 15:53:18 -224.297060 14.3379 BFGS: 163 15:53:18 -225.258799 13.5939 BFGS: 164 15:53:18 -226.219453 12.7130 BFGS: 165 15:53:19 -227.184040 11.7729 BFGS: 166 15:53:19 -228.165415 10.7365 BFGS: 167 15:53:19 -229.181663 9.6796 BFGS: 168 15:53:19 -230.248064 8.5516 BFGS: 169 15:53:19 -231.217571 7.5655 BFGS: 170 15:53:19 -232.110757 6.6433 BFGS: 171 15:53:19 -232.939368 5.7535 BFGS: 172 15:53:19 -233.712499 4.8188 BFGS: 173 15:53:20 -234.441272 3.7894 BFGS: 174 15:53:20 -235.145892 4.2567 BFGS: 175 15:53:20 -235.714225 4.7401 BFGS: 176 15:53:20 -236.216147 4.8419 BFGS: 177 15:53:21 -236.693199 4.6272 BFGS: 178 15:53:21 -237.160207 4.1779 BFGS: 179 15:53:21 -237.618362 3.5597 BFGS: 180 15:53:22 -238.052420 2.8478 BFGS: 181 15:53:22 -238.422282 2.9498 BFGS: 182 15:53:22 -238.740351 3.2508 BFGS: 183 15:53:23 -239.019059 3.4530 BFGS: 184 15:53:23 -239.267840 3.5748 BFGS: 185 15:53:23 -239.494889 3.6311 BFGS: 186 15:53:24 -239.705326 3.6365 BFGS: 187 15:53:24 -239.904108 3.6019 BFGS: 188 15:53:24 -240.093443 3.5369 BFGS: 189 15:53:25 -240.275510 3.4448 BFGS: 190 15:53:25 -240.451495 3.3315 BFGS: 191 15:53:25 -240.622087 3.2021 BFGS: 192 15:53:26 -240.787688 3.0586 BFGS: 193 15:53:26 -240.948560 2.9041 BFGS: 194 15:53:26 -241.104987 2.7413 BFGS: 195 15:53:27 -241.256775 2.5718 BFGS: 196 15:53:27 -241.404612 2.3985 BFGS: 197 15:53:27 -241.548224 2.2207 BFGS: 198 15:53:27 -241.687802 2.2853 BFGS: 199 15:53:28 -241.823436 2.3348 BFGS: 200 15:53:28 -241.955333 2.3676 BFGS: 201 15:53:28 -242.083442 2.3852 BFGS: 202 15:53:28 -242.208124 2.3886 BFGS: 203 15:53:28 -242.329641 2.3786 BFGS: 204 15:53:28 -242.448129 2.3565 BFGS: 205 15:53:28 -242.563748 2.3231 BFGS: 206 15:53:29 -242.676666 2.2793 BFGS: 207 15:53:29 -242.787038 2.2259 BFGS: 208 15:53:29 -242.894905 2.1637 BFGS: 209 15:53:29 -243.000650 2.0937 BFGS: 210 15:53:29 -243.103802 2.0145 BFGS: 211 15:53:29 -243.205069 1.9310 BFGS: 212 15:53:29 -243.304448 1.8424 BFGS: 213 15:53:30 -243.401941 1.7481 BFGS: 214 15:53:30 -243.497926 1.6498 BFGS: 215 15:53:30 -243.592458 1.5472 BFGS: 216 15:53:30 -243.685363 1.4405 BFGS: 217 15:53:30 -243.777097 1.3305 BFGS: 218 15:53:30 -243.867995 1.2290 BFGS: 219 15:53:30 -243.957505 1.2722 BFGS: 220 15:53:31 -244.045625 1.3898 BFGS: 221 15:53:31 -244.132677 1.5041 BFGS: 222 15:53:31 -244.218652 1.6147 BFGS: 223 15:53:31 -244.303582 1.7219 BFGS: 224 15:53:31 -244.387578 1.8259 BFGS: 225 15:53:31 -244.470699 1.9268 BFGS: 226 15:53:31 -244.553063 2.0244 BFGS: 227 15:53:32 -244.634442 2.1193 BFGS: 228 15:53:32 -244.715079 2.2109 BFGS: 229 15:53:32 -244.795001 2.2996 BFGS: 230 15:53:32 -244.874250 2.3850 BFGS: 231 15:53:32 -244.952785 2.4681 BFGS: 232 15:53:32 -245.030702 2.5486 BFGS: 233 15:53:32 -245.108083 2.6263 BFGS: 234 15:53:32 -245.185010 2.7021 BFGS: 235 15:53:33 -245.261254 2.7754 BFGS: 236 15:53:33 -245.336925 2.8460 BFGS: 237 15:53:33 -245.412143 2.9137 BFGS: 238 15:53:33 -245.487042 2.9790 BFGS: 239 15:53:33 -245.561569 3.0415 BFGS: 240 15:53:33 -245.635728 3.1016 BFGS: 241 15:53:33 -245.709578 3.1591 BFGS: 242 15:53:33 -245.783091 3.2143 BFGS: 243 15:53:33 -245.856370 3.2673 BFGS: 244 15:53:34 -245.929433 3.3164 BFGS: 245 15:53:34 -246.002223 3.3642 BFGS: 246 15:53:34 -246.074836 3.4103 BFGS: 247 15:53:34 -246.147237 3.4549 BFGS: 248 15:53:34 -246.219492 3.4971 BFGS: 249 15:53:34 -246.291638 3.5377 BFGS: 250 15:53:34 -246.363690 3.5758 BFGS: 251 15:53:34 -246.435664 3.6125 BFGS: 252 15:53:35 -246.507602 3.6467 BFGS: 253 15:53:35 -246.579481 3.6783 BFGS: 254 15:53:35 -246.651301 3.7085 BFGS: 255 15:53:35 -246.723068 3.7378 BFGS: 256 15:53:35 -246.794834 3.7647 BFGS: 257 15:53:35 -246.866611 3.7906 BFGS: 258 15:53:35 -246.938400 3.8141 BFGS: 259 15:53:35 -247.010216 3.8365 BFGS: 260 15:53:35 -247.081938 3.8572 BFGS: 261 15:53:36 -247.153729 3.8764 BFGS: 262 15:53:36 -247.225559 3.8937 BFGS: 263 15:53:36 -247.297576 3.9105 BFGS: 264 15:53:36 -247.369607 3.9256 BFGS: 265 15:53:36 -247.441682 3.9393 BFGS: 266 15:53:36 -247.513736 3.9513 BFGS: 267 15:53:36 -247.585820 3.9624 BFGS: 268 15:53:37 -247.657983 4.0297 BFGS: 269 15:53:37 -247.730221 4.0977 BFGS: 270 15:53:37 -247.802364 4.1665 BFGS: 271 15:53:37 -247.874583 4.2324 BFGS: 272 15:53:37 -247.946952 4.3002 BFGS: 273 15:53:37 -248.019936 4.3310 BFGS: 274 15:53:37 -248.092982 4.3787 BFGS: 275 15:53:37 -248.166967 4.4271 BFGS: 276 15:53:38 -248.241774 4.4760 BFGS: 277 15:53:38 -248.317841 4.5197 BFGS: 278 15:53:38 -248.395217 4.5597 BFGS: 279 15:53:38 -248.474487 4.5956 BFGS: 280 15:53:38 -248.556002 4.6259 BFGS: 281 15:53:38 -248.639444 4.6524 BFGS: 282 15:53:39 -248.724971 4.6759 BFGS: 283 15:53:39 -248.812705 4.6960 BFGS: 284 15:53:39 -248.902905 4.7133 BFGS: 285 15:53:39 -248.995734 4.7272 BFGS: 286 15:53:39 -249.091353 4.7395 BFGS: 287 15:53:39 -249.190492 4.7390 BFGS: 288 15:53:39 -249.292734 4.7469 BFGS: 289 15:53:39 -249.398395 4.7646 BFGS: 290 15:53:39 -249.507510 4.7557 BFGS: 291 15:53:40 -249.619870 4.7563 BFGS: 292 15:53:40 -249.735755 4.7613 BFGS: 293 15:53:40 -249.855453 4.7586 BFGS: 294 15:53:40 -249.978943 4.7673 BFGS: 295 15:53:40 -250.106776 4.7537 BFGS: 296 15:53:41 -250.234624 4.7400 BFGS: 297 15:53:41 -250.362642 4.7253 BFGS: 298 15:53:41 -250.510019 4.9022 BFGS: 299 15:53:41 -250.653395 5.0037 BFGS: 300 15:53:41 -250.791803 4.7160 BFGS: 301 15:53:42 -250.943139 4.6551 BFGS: 302 15:53:42 -251.117683 4.8587 BFGS: 303 15:53:42 -251.288047 4.9846 BFGS: 304 15:53:42 -251.459695 4.9948 BFGS: 305 15:53:42 -251.636850 5.0247 BFGS: 306 15:53:42 -251.818925 5.0343 BFGS: 307 15:53:42 -252.005710 5.0639 BFGS: 308 15:53:42 -252.197411 5.0651 BFGS: 309 15:53:42 -252.394457 5.1075 BFGS: 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4.9035 BFGS: 976 15:55:04 -608.320914 4.7647 BFGS: 977 15:55:04 -608.345802 4.6254 BFGS: 978 15:55:04 -608.369952 4.4889 BFGS: 979 15:55:05 -608.393372 4.3519 BFGS: 980 15:55:05 -608.416068 4.2177 BFGS: 981 15:55:05 -608.438048 4.0830 BFGS: 982 15:55:05 -608.459318 3.9511 BFGS: 983 15:55:05 -608.479892 3.8188 BFGS: 984 15:55:06 -608.499765 3.6872 BFGS: 985 15:55:06 -608.518991 3.5582 BFGS: 986 15:55:06 -608.537547 3.4485 BFGS: 987 15:55:06 -608.555430 3.3096 BFGS: 988 15:55:07 -608.572649 3.1937 BFGS: 989 15:55:07 -608.589209 3.0606 BFGS: 990 15:55:07 -608.605119 2.9449 BFGS: 991 15:55:07 -608.620385 2.8151 BFGS: 992 15:55:07 -608.635012 2.7009 BFGS: 993 15:55:08 -608.649011 2.5738 BFGS: 994 15:55:08 -608.662385 2.4613 BFGS: 995 15:55:08 -608.675144 2.3368 BFGS: 996 15:55:09 -608.687291 2.2263 BFGS: 997 15:55:09 -608.698839 2.1041 BFGS: 998 15:55:09 -608.709789 1.9957 BFGS: 999 15:55:09 -608.720154 1.8757 BFGS: 1000 15:55:09 -608.729935 1.7696 BFGS: 1001 15:55:09 -608.739146 1.6516 BFGS: 1002 15:55:09 -608.747787 1.5481 BFGS: 1003 15:55:09 -608.755873 1.4320 BFGS: 1004 15:55:09 -608.763408 1.3308 BFGS: 1005 15:55:10 -608.770404 1.2194 BFGS: 1006 15:55:10 -608.776860 1.1188 BFGS: 1007 15:55:10 -608.782791 1.0079 BFGS: 1008 15:55:10 -608.788198 0.9105 BFGS: 1009 15:55:10 -608.793096 0.8012 BFGS: 1010 15:55:10 -608.797486 0.7066 BFGS: 1011 15:55:10 -608.801387 0.5991 BFGS: 1012 15:55:10 -608.804798 0.5070 BFGS: 1013 15:55:11 -608.807739 0.4017 BFGS: 1014 15:55:11 -608.810213 0.3241 BFGS: 1015 15:55:11 -608.812244 0.2926 BFGS: 1016 15:55:11 -608.813852 0.2602 BFGS: 1017 15:55:12 -608.815067 0.2783 BFGS: 1018 15:55:12 -608.815913 0.2918 BFGS: 1019 15:55:12 -608.816482 0.2966 BFGS: 1020 15:55:12 -608.816890 0.2898 BFGS: 1021 15:55:13 -608.817735 0.3142 BFGS: 1022 15:55:13 -608.819214 0.3858 BFGS: 1023 15:55:13 -608.821526 0.4005 BFGS: 1024 15:55:13 -608.823394 0.3376 BFGS: 1025 15:55:14 -608.824454 0.3797 BFGS: 1026 15:55:14 -608.825224 0.4162 BFGS: 1027 15:55:14 -608.825869 0.4061 BFGS: 1028 15:55:15 -608.827267 0.4424 BFGS: 1029 15:55:15 -608.829211 0.6636 BFGS: 1030 15:55:15 -608.831609 0.5638 BFGS: 1031 15:55:15 -608.833409 0.5544 BFGS: 1032 15:55:16 -608.835127 0.4364 BFGS: 1033 15:55:16 -608.837295 0.3133 BFGS: 1034 15:55:16 -608.840572 0.2822 BFGS: 1035 15:55:17 -608.845887 0.6091 BFGS: 1036 15:55:17 -608.851913 0.9575 BFGS: 1037 15:55:17 -608.859519 1.2656 BFGS: 1038 15:55:18 -608.868100 1.5204 BFGS: 1039 15:55:18 -608.877064 1.7538 BFGS: 1040 15:55:18 -608.886791 2.1278 BFGS: 1041 15:55:18 -608.896564 2.5341 BFGS: 1042 15:55:19 -608.906932 2.9684 BFGS: 1043 15:55:19 -608.920585 3.4479 BFGS: 1044 15:55:19 -608.935191 3.9393 BFGS: 1045 15:55:19 -608.952951 4.4514 BFGS: 1046 15:55:20 -608.974747 4.9587 BFGS: 1047 15:55:20 -609.003087 5.4492 BFGS: 1048 15:55:20 -609.039719 5.8955 BFGS: 1049 15:55:21 -609.087975 6.2994 BFGS: 1050 15:55:21 -609.153480 6.6456 BFGS: 1051 15:55:21 -609.240225 6.9380 BFGS: 1052 15:55:21 -609.354828 7.1776 BFGS: 1053 15:55:21 -609.505683 7.3561 BFGS: 1054 15:55:22 -609.703628 7.4660 BFGS: 1055 15:55:22 -609.961810 7.4949 BFGS: 1056 15:55:22 -610.298826 7.4237 BFGS: 1057 15:55:23 -610.739268 7.2236 BFGS: 1058 15:55:23 -611.303014 6.8703 BFGS: 1059 15:55:23 -611.976045 6.3323 BFGS: 1060 15:55:24 -612.537778 5.7701 BFGS: 1061 15:55:24 -612.819101 5.2360 BFGS: 1062 15:55:24 -612.968190 4.7503 BFGS: 1063 15:55:24 -613.102310 4.1675 BFGS: 1064 15:55:25 -613.223919 3.8149 BFGS: 1065 15:55:25 -613.328317 3.6824 BFGS: 1066 15:55:25 -613.421980 3.5197 BFGS: 1067 15:55:26 -613.505978 3.3862 BFGS: 1068 15:55:26 -613.583117 3.2257 BFGS: 1069 15:55:26 -613.652640 3.0833 BFGS: 1070 15:55:26 -613.717420 2.9149 BFGS: 1071 15:55:27 -613.776534 2.7537 BFGS: 1072 15:55:27 -613.831987 2.5513 BFGS: 1073 15:55:27 -613.882740 2.3512 BFGS: 1074 15:55:27 -613.931601 2.1127 BFGS: 1075 15:55:28 -613.976450 1.8685 BFGS: 1076 15:55:28 -614.019648 1.5937 BFGS: 1077 15:55:28 -614.058174 1.3247 BFGS: 1078 15:55:28 -614.094564 1.0542 BFGS: 1079 15:55:28 -614.124069 0.9378 BFGS: 1080 15:55:29 -614.149283 0.8522 BFGS: 1081 15:55:29 -614.164487 0.7251 BFGS: 1082 15:55:29 -614.173047 0.8285 BFGS: 1083 15:55:29 -614.177335 0.8025 BFGS: 1084 15:55:29 -614.185566 0.6994 BFGS: 1085 15:55:29 -614.191950 0.7303 BFGS: 1086 15:55:30 -614.195072 0.6890 BFGS: 1087 15:55:30 -614.198145 0.6157 BFGS: 1088 15:55:30 -614.200274 0.5602 BFGS: 1089 15:55:31 -614.201753 0.6005 BFGS: 1090 15:55:31 -614.202883 0.7478 BFGS: 1091 15:55:31 -614.203818 0.8858 BFGS: 1092 15:55:31 -614.204729 1.0028 BFGS: 1093 15:55:32 -614.205389 1.0399 BFGS: 1094 15:55:32 -614.205910 1.0067 BFGS: 1095 15:55:32 -614.206348 0.9309 BFGS: 1096 15:55:33 -614.206794 0.8192 BFGS: 1097 15:55:33 -614.207216 0.7125 BFGS: 1098 15:55:33 -614.207541 0.6563 BFGS: 1099 15:55:33 -614.207785 0.6457 BFGS: 1100 15:55:33 -614.207997 0.6584 BFGS: 1101 15:55:34 -614.208253 0.6843 BFGS: 1102 15:55:34 -614.208556 0.7210 BFGS: 1103 15:55:34 -614.208968 0.7714 BFGS: 1104 15:55:34 -614.209295 0.8064 BFGS: 1105 15:55:35 -614.209645 0.8290 BFGS: 1106 15:55:35 -614.209935 0.8374 BFGS: 1107 15:55:35 -614.210464 0.8373 BFGS: 1108 15:55:35 -614.211109 0.8380 BFGS: 1109 15:55:36 -614.212246 0.8276 BFGS: 1110 15:55:36 -614.213538 0.8658 BFGS: 1111 15:55:36 -614.215358 0.8324 BFGS: 1112 15:55:36 -614.217686 0.7721 BFGS: 1113 15:55:37 -614.220771 0.7870 BFGS: 1114 15:55:37 -614.223943 0.7794 BFGS: 1115 15:55:37 -614.226727 0.7196 BFGS: 1116 15:55:37 -614.229126 0.6402 BFGS: 1117 15:55:38 -614.231695 0.5101 BFGS: 1118 15:55:38 -614.234557 0.3945 BFGS: 1119 15:55:38 -614.236980 0.5312 BFGS: 1120 15:55:38 -614.238369 0.4996 BFGS: 1121 15:55:38 -614.239103 0.3196 BFGS: 1122 15:55:38 -614.239530 0.1142 BFGS: 1123 15:55:39 -614.239731 0.0638 BFGS: 1124 15:55:39 -614.239784 0.0502 BFGS: 1125 15:55:39 -614.239793 0.0341 BFGS: 1126 15:55:39 -614.239797 0.0258 BFGS: 1127 15:55:39 -614.239799 0.0227 BFGS: 1128 15:55:40 -614.239800 0.0238 BFGS: 1129 15:55:40 -614.239800 0.0246 BFGS: 1130 15:55:40 -614.239801 0.0252 BFGS: 1131 15:55:40 -614.239803 0.0230 BFGS: 1132 15:55:41 -614.239804 0.0252 BFGS: 1133 15:55:41 -614.239806 0.0315 BFGS: 1134 15:55:41 -614.239810 0.0382 BFGS: 1135 15:55:41 -614.239817 0.0469 BFGS: 1136 15:55:42 -614.239833 0.0577 BFGS: 1137 15:55:42 -614.239871 0.0755 BFGS: 1138 15:55:42 -614.239967 0.1090 BFGS: 1139 15:55:42 -614.240219 0.1773 BFGS: 1140 15:55:43 -614.240668 0.2592 BFGS: 1141 15:55:43 -614.241362 0.3211 BFGS: 1142 15:55:43 -614.242617 0.3767 BFGS: 1143 15:55:43 -614.243890 0.4281 BFGS: 1144 15:55:43 -614.245281 0.4674 BFGS: 1145 15:55:44 -614.246884 0.4933 BFGS: 1146 15:55:44 -614.248935 0.5051 BFGS: 1147 15:55:44 -614.251190 0.5093 BFGS: 1148 15:55:45 -614.253669 0.5076 BFGS: 1149 15:55:45 -614.256438 0.5008 BFGS: 1150 15:55:45 -614.259624 0.4904 BFGS: 1151 15:55:45 -614.263169 0.4751 BFGS: 1152 15:55:46 -614.267012 0.4573 BFGS: 1153 15:55:46 -614.271154 0.4374 BFGS: 1154 15:55:46 -614.275590 0.4160 BFGS: 1155 15:55:46 -614.280340 0.3931 BFGS: 1156 15:55:47 -614.285427 0.3700 BFGS: 1157 15:55:47 -614.290880 0.3688 BFGS: 1158 15:55:47 -614.296732 0.3685 BFGS: 1159 15:55:47 -614.303057 0.3692 BFGS: 1160 15:55:48 -614.309965 0.3743 BFGS: 1161 15:55:48 -614.317967 0.3791 BFGS: 1162 15:55:48 -614.326791 0.4005 BFGS: 1163 15:55:48 -614.336428 0.4150 BFGS: 1164 15:55:49 -614.347013 0.4291 BFGS: 1165 15:55:49 -614.359380 0.4599 BFGS: 1166 15:55:49 -614.372969 0.4823 BFGS: 1167 15:55:49 -614.387906 0.5081 BFGS: 1168 15:55:50 -614.405377 0.5522 BFGS: 1169 15:55:50 -614.425263 0.6153 BFGS: 1170 15:55:50 -614.447567 0.6727 BFGS: 1171 15:55:50 -614.472458 0.7346 BFGS: 1172 15:55:51 -614.500394 0.7983 BFGS: 1173 15:55:51 -614.531961 0.8662 BFGS: 1174 15:55:51 -614.567956 0.9380 BFGS: 1175 15:55:51 -614.610217 1.0152 BFGS: 1176 15:55:51 -614.659637 1.0975 BFGS: 1177 15:55:52 -614.717095 1.1872 BFGS: 1178 15:55:52 -614.784251 1.2769 BFGS: 1179 15:55:52 -614.863606 1.3786 BFGS: 1180 15:55:52 -614.957927 1.4822 BFGS: 1181 15:55:52 -615.069894 1.5987 BFGS: 1182 15:55:52 -615.203715 1.7927 BFGS: 1183 15:55:52 -615.365028 2.0694 BFGS: 1184 15:55:52 -615.560068 2.4222 BFGS: 1185 15:55:53 -615.795290 2.8495 BFGS: 1186 15:55:53 -616.080758 3.3676 BFGS: 1187 15:55:53 -616.424688 3.9353 BFGS: 1188 15:55:53 -616.834596 4.4598 BFGS: 1189 15:55:53 -617.303312 4.6038 BFGS: 1190 15:55:53 -617.783639 3.4905 BFGS: 1191 15:55:53 -618.108299 3.3078 BFGS: 1192 15:55:54 -618.267423 3.0029 BFGS: 1193 15:55:54 -618.400611 2.8529 BFGS: 1194 15:55:54 -618.520410 2.8549 BFGS: 1195 15:55:54 -618.627384 2.8267 BFGS: 1196 15:55:54 -618.723617 2.7748 BFGS: 1197 15:55:54 -618.810380 2.7377 BFGS: 1198 15:55:54 -618.888826 2.6988 BFGS: 1199 15:55:54 -618.959744 2.6543 BFGS: 1200 15:55:54 -619.024869 2.6062 BFGS: 1201 15:55:55 -619.084674 2.5567 BFGS: 1202 15:55:55 -619.139744 2.5073 BFGS: 1203 15:55:55 -619.190481 2.4567 BFGS: 1204 15:55:55 -619.237434 2.4005 BFGS: 1205 15:55:55 -619.281160 2.3434 BFGS: 1206 15:55:55 -619.321949 2.2840 BFGS: 1207 15:55:55 -619.360081 2.2228 BFGS: 1208 15:55:55 -619.395678 2.1596 BFGS: 1209 15:55:55 -619.428932 2.0945 BFGS: 1210 15:55:56 -619.459995 2.0277 BFGS: 1211 15:55:56 -619.488994 1.9594 BFGS: 1212 15:55:56 -619.516069 1.8892 BFGS: 1213 15:55:56 -619.541517 1.8203 BFGS: 1214 15:55:56 -619.565138 1.7458 BFGS: 1215 15:55:57 -619.587083 1.6700 BFGS: 1216 15:55:57 -619.607416 1.5940 BFGS: 1217 15:55:57 -619.626233 1.5163 BFGS: 1218 15:55:57 -619.643662 1.4383 BFGS: 1219 15:55:58 -619.659665 1.3567 BFGS: 1220 15:55:58 -619.674323 1.2760 BFGS: 1221 15:55:58 -619.687750 1.1939 BFGS: 1222 15:55:58 -619.699881 1.1104 BFGS: 1223 15:55:58 -619.710792 1.0253 BFGS: 1224 15:55:59 -619.720528 0.9399 BFGS: 1225 15:55:59 -619.729136 0.8533 BFGS: 1226 15:55:59 -619.736651 0.7658 BFGS: 1227 15:55:59 -619.743113 0.6772 BFGS: 1228 15:55:59 -619.748557 0.5877 BFGS: 1229 15:55:59 -619.753015 0.4970 BFGS: 1230 15:56:00 -619.756536 0.4130 BFGS: 1231 15:56:00 -619.759133 0.3370 BFGS: 1232 15:56:00 -619.760879 0.2543 BFGS: 1233 15:56:00 -619.761806 0.1646 BFGS: 1234 15:56:01 -619.762024 0.0982 BFGS: 1235 15:56:01 -619.762088 0.0752 BFGS: 1236 15:56:01 -619.762230 0.0187 BFGS: 1237 15:56:01 -619.762252 0.0070 BFGS: 1238 15:56:01 -619.762255 0.0047 BFGS: 1239 15:56:02 -619.762255 0.0017 BFGS: 1240 15:56:02 -619.762255 0.0006 BFGS: 1241 15:56:02 -619.762255 0.0003 BFGS: 1242 15:56:02 -619.762255 0.0001 BFGS: 1243 15:56:02 -619.762255 0.0000 BFGS: 1244 15:56:02 -619.762255 0.0000 BFGS: 1245 15:56:03 -619.762255 0.0000 BFGS: 1246 15:56:03 -619.762255 0.0000 BFGS: 1247 15:56:03 -619.762255 0.0000 BFGS: 1248 15:56:03 -619.762255 0.0000 BFGS: 1249 15:56:03 -619.762255 0.0000 BFGS: 1250 15:56:03 -619.762255 0.0000 BFGS: 1251 15:56:04 -619.762255 0.0000 BFGS: 1252 15:56:04 -619.762255 0.0000 BFGS: 1253 15:56:04 -619.762255 0.0000 Minimization converged after 1253 steps. Maximum force component: 3.917847390884658e-09 eV/Angstrom Maximum stress component: 9.914828623671964e-12 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', '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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.42858928e-29 3.38303981e-29 7.42916187e-02] [2.70643185e-28 5.41286369e-28 1.95675300e-02] [2.05862750e-28 3.81676286e-28 7.51844205e-01] [1.68409104e-28 3.60857580e-28 7.10794640e-01] [1.46660672e-28 3.05341029e-28 6.48806100e-01] [8.55991409e-29 2.01247496e-28 5.39353506e-01] [1.00408005e-28 2.42884909e-28 4.84619064e-01] [1.10103375e-28 2.08187065e-28 3.04826936e-01] [3.82921883e-29 1.00623748e-28 2.38465072e-01] [4.79959032e-29 8.84795027e-29 1.56378291e-01] [3.33333333e-01 6.66666667e-01 1.29016067e-01] [3.33333333e-01 6.66666667e-01 4.69295142e-02] [3.33333333e-01 6.66666667e-01 9.64797705e-01] [3.33333333e-01 6.66666667e-01 6.87782625e-01] [3.33333333e-01 6.66666667e-01 5.94077816e-01] [3.33333333e-01 6.66666667e-01 2.11102740e-01] [3.33333333e-01 6.66666667e-01 5.11991380e-01] [3.33333333e-01 6.66666667e-01 3.16408844e-01] [6.66666667e-01 3.33333333e-01 9.92204783e-01] [6.66666667e-01 3.33333333e-01 1.01653843e-01] [6.66666667e-01 3.33333333e-01 1.83740516e-01] [6.66666667e-01 3.33333333e-01 2.65831115e-01] [6.66666667e-01 3.33333333e-01 3.43683503e-01] [6.66666667e-01 3.33333333e-01 5.66715832e-01] [6.66666667e-01 3.33333333e-01 6.21439927e-01] [6.66666667e-01 3.33333333e-01 6.99288400e-01] [6.64986388e-29 1.17972670e-28 2.78652523e-01] [2.78694847e-28 4.37192837e-28 7.37064252e-01] [7.96804820e-29 1.35321592e-28 2.23830139e-01] [9.78679460e-29 2.49824478e-28 4.69752871e-01] [3.79351971e-29 7.28654728e-29 1.41743462e-01] [1.08277299e-28 2.70643185e-28 5.24718680e-01] [1.37645907e-28 3.05341029e-28 6.75075626e-01] [3.40470360e-28 5.96802920e-28 4.93257985e-03] [1.38210298e-29 2.68908292e-29 5.96567941e-02] [1.60074946e-28 3.26159735e-28 6.34167208e-01] [3.33333333e-01 6.66666667e-01 7.64796125e-01] [3.33333333e-01 6.66666667e-01 3.22948077e-02] [3.33333333e-01 6.66666667e-01 6.61627446e-01] [3.33333333e-01 6.66666667e-01 5.79443109e-01] [3.33333333e-01 6.66666667e-01 7.23512210e-01] [3.33333333e-01 6.66666667e-01 4.97356103e-01] [3.33333333e-01 6.66666667e-01 2.92105906e-01] [3.33333333e-01 6.66666667e-01 1.96467911e-01] [3.33333333e-01 6.66666667e-01 1.14381238e-01] [6.66666667e-01 3.33333333e-01 2.51192239e-01] [6.66666667e-01 3.33333333e-01 6.06805096e-01] [6.66666667e-01 3.33333333e-01 8.70190137e-02] [6.66666667e-01 3.33333333e-01 5.52080905e-01] [6.66666667e-01 3.33333333e-01 9.77561569e-01] [6.66666667e-01 3.33333333e-01 1.69105686e-01] [6.66666667e-01 3.33333333e-01 3.29038327e-01]] cellpar = Cell([[2.100183762285453, 5.86546135935148e-17, -5.0882958472829e-15], [-1.0500918811427264, 1.8188124907547059, -1.8793429763696074e-15], [-6.407097423309454e-14, 1.301746807106435e-13, 144.39971227447393]]) forces = [[ 1.41689524e-25 -2.87877232e-25 -3.19339688e-10] [-1.27673587e-24 2.59397778e-24 2.87743856e-09] [ 1.90924162e-25 -3.87905634e-25 -4.30294598e-10] [-1.17556261e-24 2.38842142e-24 2.64941972e-09] [ 1.14564122e-24 -2.32762934e-24 -2.58198449e-09] [ 2.85565223e-27 -5.80190362e-27 -6.43591525e-12] [-8.13479208e-25 1.65276707e-24 1.83337564e-09] [-1.38294537e-24 2.80976642e-24 3.11680782e-09] [-8.97452959e-25 1.82337874e-24 2.02263116e-09] [ 8.09949182e-26 -1.64554352e-25 -1.82532029e-10] [ 4.53930587e-25 -9.22262693e-25 -1.02304432e-09] [ 4.22326628e-25 -8.58052100e-25 -9.51817017e-10] [ 4.72161747e-25 -9.59305662e-25 -1.06413521e-09] [ 1.03082155e-24 -2.09434721e-24 -2.32321012e-09] [-3.93199315e-25 7.98873374e-25 8.86171448e-10] [-1.57665250e-26 3.20332628e-26 3.55337452e-11] [-1.01753808e-24 2.06735883e-24 2.29327253e-09] [ 1.42478377e-24 -2.89477059e-24 -3.21110095e-09] [ 2.93580863e-25 -5.96475948e-25 -6.61656743e-10] [ 3.03234061e-25 -6.16085237e-25 -6.83408866e-10] [ 1.50868567e-24 -3.06523630e-24 -3.40019454e-09] [-3.15231269e-25 6.40468134e-25 7.10456240e-10] [ 1.02296876e-25 -2.07839250e-25 -2.30551192e-10] [-1.14181276e-25 2.31985096e-25 2.57335612e-10] [ 1.40633868e-24 -2.85731583e-24 -3.16957024e-09] [ 5.75889726e-26 -1.17005028e-25 -1.29790926e-10] [ 5.86573757e-25 -1.19174700e-24 -1.32196844e-09] [-5.29260287e-25 1.07531202e-24 1.19281834e-09] [ 7.36295500e-25 -1.49595090e-24 -1.65942316e-09] [-1.30807451e-26 2.65764933e-26 2.94806791e-11] [ 1.99782493e-26 -4.05903338e-26 -4.50259028e-11] [ 7.80239075e-25 -1.58523222e-24 -1.75846082e-09] [ 1.54389442e-25 -3.13677082e-25 -3.47954611e-10] [ 5.88191078e-26 -1.19504326e-25 -1.32563338e-10] [-3.78819714e-25 7.69657960e-25 8.53763477e-10] [-1.73837119e-24 3.53189439e-24 3.91784739e-09] [ 2.21954772e-25 -4.50951337e-25 -5.00229715e-10] [ 8.24987759e-25 -1.67614929e-24 -1.85931300e-09] [-5.55118212e-25 1.12784825e-24 1.25109554e-09] [ 3.39885290e-25 -6.90553869e-25 -7.66015169e-10] [ 1.25412828e-25 -2.54804536e-25 -2.82648680e-10] [ 1.13076928e-24 -2.29741364e-24 -2.54846693e-09] [ 6.64048270e-26 -1.34916431e-25 -1.49659624e-10] [-1.11061362e-24 2.25645770e-24 2.50303123e-09] [-7.75431108e-25 1.57546956e-24 1.74763982e-09] [ 2.65351518e-25 -5.39127459e-25 -5.98049901e-10] [-3.59560709e-25 7.30528933e-25 8.10358568e-10] [-2.67530481e-25 5.43548703e-25 6.02945795e-10] [ 1.22520305e-25 -2.48927720e-25 -2.76129666e-10] [-3.21687290e-25 6.53582758e-25 7.25003984e-10] [-8.37149378e-25 1.70085837e-24 1.88672220e-09] [-1.82714575e-25 3.71225999e-25 4.11792272e-10]] stress = [-9.91482862e-12 -9.91482862e-12 3.13744956e-12 1.71050749e-26 2.27293769e-27 1.02346661e-27] energy per atom = -11.918504902785088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0