element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7981', '11.448724', '0.12498277', '0.3392406', '0.48212618', '0.98209684', '0.69648086', '0.92858566', '0.64288934', '0.42858888', '0.28572025', '0.071438144', '0.76781792', '0.91069583', '0.62496084', '0.19641618', '0.41073073', '0.85715098', '0.71431454', '0.14287396', '0.35715127', '0.5714305', '0.053589912', '0.26784522', '0.55355901', '0.83930677', '0.50001377', '0.21430839', '0.78572632', '1.8331678e-05'] Parameter values for parameter set 1: ['3.7988', '11.444825', '0.19646503', '0.41074495', '0.98217455', '0.83928875', '0.62503557', '0.92857823', '0.35713972', '0.14286466', '0.57142428', '0.78570715', '0.76782845', '0.91071072', '0.48213774', '0.053569083', '0.33925157', '0.7142873', '0.85713639', '0.42857506', '4.1824559e-06', '0.28571056', '0.69642963', '0.55353743', '0.26785561', '0.12496614', '0.21429918', '0.49999847', '0.071419326', '0.64286025'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.2498277e-01] [3.3333333e-01 6.6666667e-01 3.3924060e-01] [3.3333333e-01 6.6666667e-01 4.8212618e-01] [3.3333333e-01 6.6666667e-01 9.8209684e-01] [3.3333333e-01 6.6666667e-01 6.9648086e-01] [0.0000000e+00 0.0000000e+00 7.6781792e-01] [0.0000000e+00 0.0000000e+00 9.1069583e-01] [0.0000000e+00 0.0000000e+00 6.2496084e-01] [0.0000000e+00 0.0000000e+00 1.9641618e-01] [0.0000000e+00 0.0000000e+00 4.1073073e-01] [6.6666667e-01 3.3333333e-01 5.3589912e-02] [6.6666667e-01 3.3333333e-01 2.6784522e-01] [6.6666667e-01 3.3333333e-01 5.5355901e-01] [6.6666667e-01 3.3333333e-01 8.3930677e-01] [3.3333333e-01 6.6666667e-01 9.2858566e-01] [3.3333333e-01 6.6666667e-01 6.4288934e-01] [3.3333333e-01 6.6666667e-01 4.2858888e-01] [3.3333333e-01 6.6666667e-01 2.8572025e-01] [3.3333333e-01 6.6666667e-01 7.1438144e-02] [0.0000000e+00 0.0000000e+00 8.5715098e-01] [0.0000000e+00 0.0000000e+00 7.1431454e-01] [0.0000000e+00 0.0000000e+00 1.4287396e-01] [0.0000000e+00 0.0000000e+00 3.5715127e-01] [0.0000000e+00 0.0000000e+00 5.7143050e-01] [6.6666667e-01 3.3333333e-01 5.0001377e-01] [6.6666667e-01 3.3333333e-01 2.1430839e-01] [6.6666667e-01 3.3333333e-01 7.8572632e-01] [6.6666667e-01 3.3333333e-01 1.8331678e-05]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 43.4834]] ========================================= Step Time Energy fmax BFGS: 0 15:31:29 -81.281737 3.2413 BFGS: 1 15:31:29 -81.724678 3.2227 BFGS: 2 15:31:29 -82.200163 3.2013 BFGS: 3 15:31:29 -82.672458 3.1782 BFGS: 4 15:31:29 -83.141283 3.1535 BFGS: 5 15:31:29 -83.606350 3.1270 BFGS: 6 15:31:29 -84.067362 3.0986 BFGS: 7 15:31:29 -84.524018 3.0683 BFGS: 8 15:31:29 -84.976003 3.0360 BFGS: 9 15:31:29 -85.424059 3.0090 BFGS: 10 15:31:29 -85.870142 2.9838 BFGS: 11 15:31:29 -86.310009 2.9463 BFGS: 12 15:31:29 -86.744037 2.9075 BFGS: 13 15:31:29 -87.171587 2.8642 BFGS: 14 15:31:29 -87.592391 2.8184 BFGS: 15 15:31:29 -88.006071 2.7698 BFGS: 16 15:31:29 -88.412231 2.7184 BFGS: 17 15:31:30 -88.810460 2.6642 BFGS: 18 15:31:30 -89.200328 2.6070 BFGS: 19 15:31:30 -89.581390 2.5468 BFGS: 20 15:31:30 -89.953183 2.4834 BFGS: 21 15:31:30 -90.315231 2.4168 BFGS: 22 15:31:30 -90.667051 2.3473 BFGS: 23 15:31:30 -91.008143 2.2738 BFGS: 24 15:31:30 -91.337955 2.1968 BFGS: 25 15:31:30 -91.655939 2.1160 BFGS: 26 15:31:30 -91.961529 2.0314 BFGS: 27 15:31:30 -92.254143 1.9429 BFGS: 28 15:31:30 -92.533176 1.8502 BFGS: 29 15:31:30 -92.798014 1.7542 BFGS: 30 15:31:30 -93.048264 1.6539 BFGS: 31 15:31:30 -93.283025 1.5483 BFGS: 32 15:31:30 -93.501588 1.4379 BFGS: 33 15:31:30 -93.703254 1.3226 BFGS: 34 15:31:30 -93.887302 1.2025 BFGS: 35 15:31:30 -94.052988 1.0772 BFGS: 36 15:31:30 -94.199548 0.9467 BFGS: 37 15:31:30 -94.326199 0.8108 BFGS: 38 15:31:30 -94.432221 0.6698 BFGS: 39 15:31:30 -94.516761 0.5230 BFGS: 40 15:31:30 -94.578976 0.3704 BFGS: 41 15:31:30 -94.618079 0.2123 BFGS: 42 15:31:30 -94.633372 0.0492 BFGS: 43 15:31:30 -94.633606 0.0271 BFGS: 44 15:31:30 -94.633628 0.0269 BFGS: 45 15:31:30 -94.635667 0.0650 BFGS: 46 15:31:30 -94.637866 0.1134 BFGS: 47 15:31:30 -94.640646 0.1612 BFGS: 48 15:31:30 -94.644545 0.2076 BFGS: 49 15:31:30 -94.650214 0.2518 BFGS: 50 15:31:30 -94.658145 0.2942 BFGS: 51 15:31:30 -94.668864 0.3347 BFGS: 52 15:31:30 -94.682854 0.3732 BFGS: 53 15:31:30 -94.700572 0.4101 BFGS: 54 15:31:31 -94.722463 0.4451 BFGS: 55 15:31:31 -94.748940 0.4783 BFGS: 56 15:31:31 -94.780415 0.5097 BFGS: 57 15:31:31 -94.817289 0.5393 BFGS: 58 15:31:31 -94.859981 0.5669 BFGS: 59 15:31:31 -94.908930 0.5926 BFGS: 60 15:31:31 -94.964612 0.6610 BFGS: 61 15:31:31 -95.027561 0.7350 BFGS: 62 15:31:31 -95.098390 0.8127 BFGS: 63 15:31:31 -95.177836 0.8942 BFGS: 64 15:31:31 -95.266796 0.9799 BFGS: 65 15:31:31 -95.366441 1.0703 BFGS: 66 15:31:31 -95.478239 1.1646 BFGS: 67 15:31:31 -95.604267 1.2642 BFGS: 68 15:31:31 -95.747253 1.3683 BFGS: 69 15:31:31 -95.911140 1.4778 BFGS: 70 15:31:31 -96.101632 1.5933 BFGS: 71 15:31:31 -96.327185 1.7448 BFGS: 72 15:31:31 -96.600437 2.1729 BFGS: 73 15:31:31 -96.940386 2.7154 BFGS: 74 15:31:31 -97.374392 3.3602 BFGS: 75 15:31:31 -97.867535 4.0242 BFGS: 76 15:31:31 -98.387046 4.6313 BFGS: 77 15:31:31 -98.928948 5.1633 BFGS: 78 15:31:31 -99.489451 5.6132 BFGS: 79 15:31:31 -100.064544 5.9826 BFGS: 80 15:31:31 -100.650345 6.2803 BFGS: 81 15:31:31 -101.243139 6.5127 BFGS: 82 15:31:32 -101.839538 6.6883 BFGS: 83 15:31:32 -102.435882 6.8106 BFGS: 84 15:31:32 -103.028671 6.8805 BFGS: 85 15:31:32 -103.613938 6.8999 BFGS: 86 15:31:32 -104.196311 6.8551 BFGS: 87 15:31:32 -104.774258 6.7474 BFGS: 88 15:31:32 -105.345952 6.5572 BFGS: 89 15:31:32 -105.911317 6.2926 BFGS: 90 15:31:32 -106.470543 5.9557 BFGS: 91 15:31:32 -107.024572 5.5505 BFGS: 92 15:31:32 -107.575261 5.0829 BFGS: 93 15:31:32 -108.113564 4.5733 BFGS: 94 15:31:32 -108.573256 4.1102 BFGS: 95 15:31:32 -108.975633 3.6971 BFGS: 96 15:31:32 -109.336567 3.3297 BFGS: 97 15:31:32 -109.668812 3.0012 BFGS: 98 15:31:32 -109.981261 2.7072 BFGS: 99 15:31:32 -110.280339 2.5317 BFGS: 100 15:31:32 -110.570885 2.5647 BFGS: 101 15:31:32 -110.856912 2.5982 BFGS: 102 15:31:32 -111.141316 2.6330 BFGS: 103 15:31:32 -111.425988 2.6670 BFGS: 104 15:31:32 -111.711863 2.7006 BFGS: 105 15:31:32 -111.999568 2.7362 BFGS: 106 15:31:32 -112.289760 2.7723 BFGS: 107 15:31:32 -112.583397 2.8121 BFGS: 108 15:31:32 -112.881190 2.8524 BFGS: 109 15:31:32 -113.184486 2.9558 BFGS: 110 15:31:32 -113.494404 3.1700 BFGS: 111 15:31:32 -113.812753 3.3914 BFGS: 112 15:31:32 -114.141330 3.6199 BFGS: 113 15:31:33 -114.483164 3.8555 BFGS: 114 15:31:33 -114.841886 4.0975 BFGS: 115 15:31:33 -115.223188 4.3446 BFGS: 116 15:31:33 -115.635399 4.5948 BFGS: 117 15:31:33 -116.091891 4.8446 BFGS: 118 15:31:33 -116.613990 5.0852 BFGS: 119 15:31:33 -117.237849 5.3030 BFGS: 120 15:31:33 -117.971187 5.4736 BFGS: 121 15:31:33 -118.763541 5.5586 BFGS: 122 15:31:33 -119.632725 5.5836 BFGS: 123 15:31:33 -120.590613 5.8086 BFGS: 124 15:31:33 -121.540608 6.2927 BFGS: 125 15:31:33 -122.478106 6.6886 BFGS: 126 15:31:33 -123.399561 6.9975 BFGS: 127 15:31:33 -124.302144 7.2248 BFGS: 128 15:31:33 -125.183569 7.3772 BFGS: 129 15:31:33 -126.040069 7.4598 BFGS: 130 15:31:33 -126.865654 7.4836 BFGS: 131 15:31:33 -127.793089 7.3498 BFGS: 132 15:31:33 -128.689371 7.1394 BFGS: 133 15:31:33 -129.578819 6.8470 BFGS: 134 15:31:33 -130.482379 6.4767 BFGS: 135 15:31:33 -131.380123 6.0512 BFGS: 136 15:31:33 -132.120846 5.6868 BFGS: 137 15:31:33 -132.754436 5.3896 BFGS: 138 15:31:33 -133.311856 5.3303 BFGS: 139 15:31:34 -133.805771 5.2758 BFGS: 140 15:31:34 -134.249135 5.2182 BFGS: 141 15:31:34 -134.714381 5.1600 BFGS: 142 15:31:34 -135.210756 5.0971 BFGS: 143 15:31:34 -135.752715 5.0247 BFGS: 144 15:31:34 -136.353846 5.0283 BFGS: 145 15:31:34 -137.049746 5.5227 BFGS: 146 15:31:34 -137.729215 5.9773 BFGS: 147 15:31:34 -138.515552 6.5077 BFGS: 148 15:31:34 -139.397957 7.0988 BFGS: 149 15:31:34 -140.235586 7.6200 BFGS: 150 15:31:34 -140.934503 7.9944 BFGS: 151 15:31:34 -141.511735 8.2478 BFGS: 152 15:31:34 -142.006957 8.4247 BFGS: 153 15:31:34 -142.447986 8.5410 BFGS: 154 15:31:34 -142.874436 8.6329 BFGS: 155 15:31:34 -143.216156 8.6385 BFGS: 156 15:31:34 -143.551886 8.6437 BFGS: 157 15:31:34 -143.985849 8.7585 BFGS: 158 15:31:34 -144.463285 8.9256 BFGS: 159 15:31:34 -144.902213 9.0488 BFGS: 160 15:31:34 -145.358325 9.1740 BFGS: 161 15:31:34 -145.813400 9.2613 BFGS: 162 15:31:34 -146.311467 9.3361 BFGS: 163 15:31:34 -146.851178 9.3630 BFGS: 164 15:31:34 -147.502537 9.3383 BFGS: 165 15:31:34 -148.247011 9.3238 BFGS: 166 15:31:35 -148.928907 10.1620 BFGS: 167 15:31:35 -149.537618 11.1388 BFGS: 168 15:31:35 -150.151562 11.6453 BFGS: 169 15:31:35 -150.705775 12.4169 BFGS: 170 15:31:35 -151.402171 12.7409 BFGS: 171 15:31:35 -152.111555 13.1943 BFGS: 172 15:31:35 -152.878157 13.5024 BFGS: 173 15:31:35 -153.698260 13.7344 BFGS: 174 15:31:35 -154.571165 13.8219 BFGS: 175 15:31:35 -155.428631 13.7598 BFGS: 176 15:31:35 -156.196806 13.5773 BFGS: 177 15:31:35 -156.928360 13.3121 BFGS: 178 15:31:35 -157.661725 13.1736 BFGS: 179 15:31:35 -158.409299 12.9495 BFGS: 180 15:31:35 -159.181550 12.6226 BFGS: 181 15:31:35 -159.990724 12.1893 BFGS: 182 15:31:35 -160.846704 11.6531 BFGS: 183 15:31:35 -161.739334 11.0511 BFGS: 184 15:31:35 -162.706277 10.3995 BFGS: 185 15:31:35 -163.806096 9.7107 BFGS: 186 15:31:35 -164.884890 9.0865 BFGS: 187 15:31:35 -165.801690 8.5838 BFGS: 188 15:31:35 -166.606621 8.1577 BFGS: 189 15:31:35 -167.334044 8.1419 BFGS: 190 15:31:35 -168.006186 8.8374 BFGS: 191 15:31:35 -168.656356 9.6172 BFGS: 192 15:31:36 -169.358556 10.4922 BFGS: 193 15:31:36 -170.439068 12.3616 BFGS: 194 15:31:36 -171.261217 13.2405 BFGS: 195 15:31:36 -172.197167 14.0994 BFGS: 196 15:31:36 -173.255713 15.0657 BFGS: 197 15:31:36 -174.222650 15.6562 BFGS: 198 15:31:36 -175.059883 16.0868 BFGS: 199 15:31:36 -175.779649 16.2514 BFGS: 200 15:31:36 -176.407249 16.3687 BFGS: 201 15:31:36 -176.961251 16.3875 BFGS: 202 15:31:36 -177.461223 16.4102 BFGS: 203 15:31:36 -177.919177 16.3902 BFGS: 204 15:31:36 -178.346500 16.3813 BFGS: 205 15:31:36 -178.749773 16.3564 BFGS: 206 15:31:37 -179.134450 16.3358 BFGS: 207 15:31:37 -179.504343 16.3116 BFGS: 208 15:31:37 -179.862024 16.2903 BFGS: 209 15:31:37 -180.210291 16.2688 BFGS: 210 15:31:37 -180.545487 16.2345 BFGS: 211 15:31:37 -180.865940 16.2035 BFGS: 212 15:31:37 -181.174467 16.1620 BFGS: 213 15:31:37 -181.473828 16.1209 BFGS: 214 15:31:37 -181.768225 16.0730 BFGS: 215 15:31:37 -182.060963 16.0251 BFGS: 216 15:31:37 -182.354637 15.9729 BFGS: 217 15:31:37 -182.652756 15.9202 BFGS: 218 15:31:37 -182.957243 15.8697 BFGS: 219 15:31:37 -183.263135 15.8174 BFGS: 220 15:31:37 -183.614902 15.9059 BFGS: 221 15:31:37 -183.960911 15.8943 BFGS: 222 15:31:38 -184.401867 16.1148 BFGS: 223 15:31:38 -184.746451 15.9031 BFGS: 224 15:31:38 -185.088567 15.7615 BFGS: 225 15:31:38 -185.428472 15.6100 BFGS: 226 15:31:38 -185.767430 15.4564 BFGS: 227 15:31:38 -186.104070 15.2989 BFGS: 228 15:31:38 -186.441967 15.1328 BFGS: 229 15:31:38 -186.780915 14.9552 BFGS: 230 15:31:38 -187.121544 14.7689 BFGS: 231 15:31:38 -187.467077 14.5671 BFGS: 232 15:31:38 -187.816456 14.3481 BFGS: 233 15:31:38 -188.173497 14.1136 BFGS: 234 15:31:38 -188.539557 13.8627 BFGS: 235 15:31:38 -188.916937 13.5853 BFGS: 236 15:31:38 -189.307231 13.2831 BFGS: 237 15:31:38 -189.711052 12.9550 BFGS: 238 15:31:38 -190.129413 12.6005 BFGS: 239 15:31:38 -190.562963 12.2092 BFGS: 240 15:31:38 -191.010657 11.7796 BFGS: 241 15:31:38 -191.471328 11.3079 BFGS: 242 15:31:39 -191.943354 10.7903 BFGS: 243 15:31:39 -192.421303 10.2287 BFGS: 244 15:31:39 -192.905401 9.6130 BFGS: 245 15:31:39 -193.392992 8.9355 BFGS: 246 15:31:39 -193.881258 8.1957 BFGS: 247 15:31:39 -194.367915 7.7555 BFGS: 248 15:31:39 -194.852306 7.7478 BFGS: 249 15:31:39 -195.335462 7.8622 BFGS: 250 15:31:39 -195.826527 7.9253 BFGS: 251 15:31:39 -196.333962 8.0071 BFGS: 252 15:31:39 -196.868363 8.1019 BFGS: 253 15:31:39 -197.444426 8.1970 BFGS: 254 15:31:39 -198.081034 8.2880 BFGS: 255 15:31:39 -198.714646 8.3432 BFGS: 256 15:31:39 -199.315594 8.3334 BFGS: 257 15:31:39 -199.919499 8.2933 BFGS: 258 15:31:39 -200.546088 8.2375 BFGS: 259 15:31:40 -201.206044 8.7614 BFGS: 260 15:31:40 -201.908510 9.6883 BFGS: 261 15:31:40 -202.631175 10.2063 BFGS: 262 15:31:40 -203.366301 10.8400 BFGS: 263 15:31:40 -204.119810 10.8233 BFGS: 264 15:31:40 -204.878663 11.1193 BFGS: 265 15:31:40 -205.659901 11.1865 BFGS: 266 15:31:40 -206.449267 11.0020 BFGS: 267 15:31:40 -207.238201 10.9299 BFGS: 268 15:31:40 -208.029865 10.6378 BFGS: 269 15:31:40 -208.814251 10.4058 BFGS: 270 15:31:40 -209.591507 10.0818 BFGS: 271 15:31:40 -210.357571 9.7751 BFGS: 272 15:31:40 -211.111783 9.4457 BFGS: 273 15:31:40 -211.845079 9.1264 BFGS: 274 15:31:40 -212.554073 8.8146 BFGS: 275 15:31:40 -213.239911 8.5157 BFGS: 276 15:31:40 -213.903946 8.2283 BFGS: 277 15:31:40 -214.547723 7.9525 BFGS: 278 15:31:40 -215.173421 7.6964 BFGS: 279 15:31:40 -215.783987 7.4395 BFGS: 280 15:31:40 -216.381266 7.1871 BFGS: 281 15:31:40 -216.968985 7.4590 BFGS: 282 15:31:40 -217.550079 7.7550 BFGS: 283 15:31:40 -218.127014 8.0186 BFGS: 284 15:31:41 -218.702876 8.2406 BFGS: 285 15:31:41 -219.278855 8.4135 BFGS: 286 15:31:41 -219.855640 8.5309 BFGS: 287 15:31:41 -220.432686 8.5931 BFGS: 288 15:31:41 -221.008182 8.5909 BFGS: 289 15:31:41 -221.578420 8.5294 BFGS: 290 15:31:41 -222.139857 8.4107 BFGS: 291 15:31:41 -222.688820 8.2371 BFGS: 292 15:31:41 -223.222460 8.0127 BFGS: 293 15:31:41 -223.738858 7.7435 BFGS: 294 15:31:41 -224.236894 7.4370 BFGS: 295 15:31:41 -224.716571 7.1008 BFGS: 296 15:31:41 -225.177817 6.7423 BFGS: 297 15:31:41 -225.621264 6.3693 BFGS: 298 15:31:41 -226.047499 5.9895 BFGS: 299 15:31:41 -226.457432 5.6099 BFGS: 300 15:31:41 -226.851737 5.2378 BFGS: 301 15:31:41 -227.231135 4.9230 BFGS: 302 15:31:41 -227.596324 4.8547 BFGS: 303 15:31:41 -227.947592 4.7639 BFGS: 304 15:31:41 -228.284596 4.6384 BFGS: 305 15:31:41 -228.607178 4.4770 BFGS: 306 15:31:41 -228.915656 4.3913 BFGS: 307 15:31:41 -229.211794 4.4346 BFGS: 308 15:31:41 -229.501462 4.4003 BFGS: 309 15:31:42 -229.796530 4.2815 BFGS: 310 15:31:42 -230.091399 4.1978 BFGS: 311 15:31:42 -230.380090 4.2202 BFGS: 312 15:31:42 -230.671094 4.2481 BFGS: 313 15:31:42 -230.962836 4.2821 BFGS: 314 15:31:42 -231.247931 4.3770 BFGS: 315 15:31:42 -231.557449 4.5060 BFGS: 316 15:31:42 -231.919850 4.6614 BFGS: 317 15:31:42 -232.307927 4.8500 BFGS: 318 15:31:42 -232.709857 5.0549 BFGS: 319 15:31:42 -233.146894 5.2868 BFGS: 320 15:31:42 -233.625613 5.5541 BFGS: 321 15:31:42 -234.146379 5.8640 BFGS: 322 15:31:42 -234.703211 6.2245 BFGS: 323 15:31:42 -235.245290 6.6136 BFGS: 324 15:31:42 -235.738415 7.0109 BFGS: 325 15:31:42 -236.179875 7.8953 BFGS: 326 15:31:42 -236.514682 8.7447 BFGS: 327 15:31:42 -236.860060 9.4969 BFGS: 328 15:31:42 -237.200186 10.2448 BFGS: 329 15:31:42 -237.550117 11.0000 BFGS: 330 15:31:42 -237.917814 11.7778 BFGS: 331 15:31:42 -238.321847 12.5965 BFGS: 332 15:31:42 -238.772368 13.4731 BFGS: 333 15:31:43 -239.277418 14.4144 BFGS: 334 15:31:43 -239.844514 15.4206 BFGS: 335 15:31:43 -240.476188 16.4697 BFGS: 336 15:31:43 -241.087613 17.3767 BFGS: 337 15:31:43 -241.696020 18.1288 BFGS: 338 15:31:43 -242.320157 18.7188 BFGS: 339 15:31:43 -242.978813 19.1380 BFGS: 340 15:31:43 -243.694322 19.3813 BFGS: 341 15:31:43 -244.429771 19.4284 BFGS: 342 15:31:43 -245.179023 19.3078 BFGS: 343 15:31:43 -245.948573 19.0521 BFGS: 344 15:31:43 -246.740280 18.6974 BFGS: 345 15:31:43 -247.498833 18.2916 BFGS: 346 15:31:43 -248.228335 17.8647 BFGS: 347 15:31:43 -248.950103 17.5484 BFGS: 348 15:31:43 -249.677638 17.5134 BFGS: 349 15:31:43 -250.422986 17.4414 BFGS: 350 15:31:43 -251.194094 17.3206 BFGS: 351 15:31:43 -252.001193 17.1424 BFGS: 352 15:31:43 -252.852349 16.8899 BFGS: 353 15:31:43 -253.696966 16.5613 BFGS: 354 15:31:43 -254.488876 16.1717 BFGS: 355 15:31:43 -255.252371 15.7380 BFGS: 356 15:31:43 -256.012184 15.2504 BFGS: 357 15:31:43 -256.788938 14.7143 BFGS: 358 15:31:43 -257.469898 14.2134 BFGS: 359 15:31:44 -258.093497 13.7266 BFGS: 360 15:31:44 -258.680897 13.2363 BFGS: 361 15:31:44 -259.245389 12.7288 BFGS: 362 15:31:44 -259.795046 12.1976 BFGS: 363 15:31:44 -260.336138 11.6352 BFGS: 364 15:31:44 -260.873950 11.0428 BFGS: 365 15:31:44 -261.411775 10.4310 BFGS: 366 15:31:44 -261.953314 9.8057 BFGS: 367 15:31:44 -262.499522 9.1784 BFGS: 368 15:31:44 -263.047075 8.5674 BFGS: 369 15:31:44 -263.578914 7.9994 BFGS: 370 15:31:44 -264.098108 8.0607 BFGS: 371 15:31:44 -264.603587 8.2973 BFGS: 372 15:31:44 -265.094242 8.4602 BFGS: 373 15:31:44 -265.566189 8.5500 BFGS: 374 15:31:44 -266.013996 8.5541 BFGS: 375 15:31:44 -266.431307 8.4502 BFGS: 376 15:31:44 -266.791769 8.2052 BFGS: 377 15:31:45 -267.099419 7.7722 BFGS: 378 15:31:45 -267.372141 7.1709 BFGS: 379 15:31:45 -267.644254 6.6326 BFGS: 380 15:31:45 -267.900857 5.9141 BFGS: 381 15:31:45 -268.192742 5.0433 BFGS: 382 15:31:45 -268.482180 4.2778 BFGS: 383 15:31:45 -268.742731 4.1623 BFGS: 384 15:31:45 -268.988700 4.2575 BFGS: 385 15:31:45 -269.223460 4.2657 BFGS: 386 15:31:45 -269.449123 4.1903 BFGS: 387 15:31:45 -269.669276 4.0294 BFGS: 388 15:31:45 -269.891008 3.7722 BFGS: 389 15:31:45 -270.113870 3.6616 BFGS: 390 15:31:45 -270.338616 4.0728 BFGS: 391 15:31:45 -270.584067 4.0891 BFGS: 392 15:31:45 -270.840596 3.6825 BFGS: 393 15:31:45 -271.079493 3.4124 BFGS: 394 15:31:45 -271.283487 3.1204 BFGS: 395 15:31:46 -271.420487 2.9274 BFGS: 396 15:31:46 -271.656205 2.7295 BFGS: 397 15:31:46 -271.828792 2.7078 BFGS: 398 15:31:46 -271.982808 2.7689 BFGS: 399 15:31:46 -272.127460 2.8749 BFGS: 400 15:31:46 -272.263892 3.0112 BFGS: 401 15:31:46 -272.389157 3.1704 BFGS: 402 15:31:46 -272.497941 3.3536 BFGS: 403 15:31:46 -272.579510 3.5529 BFGS: 404 15:31:46 -272.629268 3.6557 BFGS: 405 15:31:46 -272.694406 3.7263 BFGS: 406 15:31:46 -272.756181 3.6979 BFGS: 407 15:31:46 -272.830978 3.5593 BFGS: 408 15:31:46 -272.887375 3.3991 BFGS: 409 15:31:46 -272.932497 3.2863 BFGS: 410 15:31:46 -272.968388 3.2697 BFGS: 411 15:31:46 -273.009254 3.3335 BFGS: 412 15:31:46 -273.048201 3.4568 BFGS: 413 15:31:46 -273.082724 3.6013 BFGS: 414 15:31:47 -273.104611 3.6772 BFGS: 415 15:31:47 -273.129268 3.7036 BFGS: 416 15:31:47 -273.162140 3.6534 BFGS: 417 15:31:47 -273.202522 3.4979 BFGS: 418 15:31:47 -273.236570 3.2891 BFGS: 419 15:31:47 -273.257823 3.1208 BFGS: 420 15:31:47 -273.270687 3.0197 BFGS: 421 15:31:47 -273.283372 2.9369 BFGS: 422 15:31:47 -273.299510 2.8480 BFGS: 423 15:31:47 -273.316170 2.7791 BFGS: 424 15:31:47 -273.328766 2.7623 BFGS: 425 15:31:47 -273.335971 2.7827 BFGS: 426 15:31:47 -273.341083 2.8088 BFGS: 427 15:31:47 -273.347180 2.8385 BFGS: 428 15:31:47 -273.355845 2.8690 BFGS: 429 15:31:47 -273.367491 2.8882 BFGS: 430 15:31:47 -273.380240 2.8794 BFGS: 431 15:31:47 -273.392356 2.8431 BFGS: 432 15:31:47 -273.402751 2.7950 BFGS: 433 15:31:47 -273.409541 2.7639 BFGS: 434 15:31:47 -273.414186 2.7538 BFGS: 435 15:31:47 -273.417799 2.7570 BFGS: 436 15:31:47 -273.420734 2.7640 BFGS: 437 15:31:48 -273.423298 2.7670 BFGS: 438 15:31:48 -273.426396 2.7626 BFGS: 439 15:31:48 -273.431088 2.7487 BFGS: 440 15:31:48 -273.438747 2.7252 BFGS: 441 15:31:48 -273.449682 2.7037 BFGS: 442 15:31:48 -273.460592 2.7099 BFGS: 443 15:31:48 -273.466707 2.7492 BFGS: 444 15:31:48 -273.468977 2.7893 BFGS: 445 15:31:48 -273.469992 2.8176 BFGS: 446 15:31:48 -273.470599 2.8366 BFGS: 447 15:31:48 -273.470970 2.8468 BFGS: 448 15:31:48 -273.471179 2.8497 BFGS: 449 15:31:48 -273.471296 2.8488 BFGS: 450 15:31:48 -273.471366 2.8465 BFGS: 451 15:31:48 -273.471421 2.8438 BFGS: 452 15:31:48 -273.471474 2.8412 BFGS: 453 15:31:48 -273.471521 2.8395 BFGS: 454 15:31:48 -273.471554 2.8388 BFGS: 455 15:31:48 -273.471580 2.8384 BFGS: 456 15:31:49 -273.471604 2.8372 BFGS: 457 15:31:49 -273.471630 2.8343 BFGS: 458 15:31:49 -273.471651 2.8302 BFGS: 459 15:31:49 -273.471661 2.8269 BFGS: 460 15:31:49 -273.471666 2.8251 BFGS: 461 15:31:49 -273.471669 2.8240 BFGS: 462 15:31:49 -273.471670 2.8234 BFGS: 463 15:31:49 -273.471670 2.8228 BFGS: 464 15:31:49 -273.471670 2.8227 BFGS: 465 15:31:49 -273.471671 2.8222 BFGS: 466 15:31:49 -273.471671 2.8220 BFGS: 467 15:31:49 -273.471672 2.8213 BFGS: 468 15:31:49 -273.471673 2.8205 BFGS: 469 15:31:49 -273.471678 2.8191 BFGS: 470 15:31:49 -273.471689 2.8168 BFGS: 471 15:31:49 -273.471718 2.8129 BFGS: 472 15:31:49 -273.471795 2.8067 BFGS: 473 15:31:49 -273.471994 2.7964 BFGS: 474 15:31:50 -273.472515 2.7793 BFGS: 475 15:31:50 -273.473878 2.7507 BFGS: 476 15:31:50 -273.477447 2.7146 BFGS: 477 15:31:50 -273.486786 2.7086 BFGS: 478 15:31:50 -273.511179 2.7174 BFGS: 479 15:31:50 -273.574557 2.7798 BFGS: 480 15:31:50 -273.715555 2.9665 BFGS: 481 15:31:50 -273.857827 3.1588 BFGS: 482 15:31:50 -274.013486 3.3328 BFGS: 483 15:31:50 -274.191578 3.4966 BFGS: 484 15:31:50 -274.387731 3.6459 BFGS: 485 15:31:50 -274.601614 3.7777 BFGS: 486 15:31:50 -274.824661 3.8730 BFGS: 487 15:31:50 -275.054223 3.9161 BFGS: 488 15:31:50 -275.275902 3.8907 BFGS: 489 15:31:50 -275.477537 3.7737 BFGS: 490 15:31:50 -275.636121 3.6055 BFGS: 491 15:31:50 -275.701728 3.3324 BFGS: 492 15:31:50 -275.707167 3.6977 BFGS: 493 15:31:50 -275.724831 3.4552 BFGS: 494 15:31:50 -275.731201 3.4449 BFGS: 495 15:31:50 -275.735884 3.4952 BFGS: 496 15:31:51 -275.736561 3.5110 BFGS: 497 15:31:51 -275.737764 3.5525 BFGS: 498 15:31:51 -275.738133 3.5531 BFGS: 499 15:31:51 -275.738914 3.5455 BFGS: 500 15:31:51 -275.740112 3.5316 BFGS: 501 15:31:51 -275.743247 3.5032 BFGS: 502 15:31:51 -275.750790 3.4569 BFGS: 503 15:31:51 -275.770342 3.3691 BFGS: 504 15:31:51 -275.819617 3.2020 BFGS: 505 15:31:51 -275.922991 2.9329 BFGS: 506 15:31:51 -276.051848 2.6644 BFGS: 507 15:31:51 -276.198274 2.4200 BFGS: 508 15:31:51 -276.357811 2.4061 BFGS: 509 15:31:51 -276.520703 2.4541 BFGS: 510 15:31:51 -276.682066 2.4444 BFGS: 511 15:31:51 -276.840446 2.3879 BFGS: 512 15:31:51 -276.994280 2.2895 BFGS: 513 15:31:51 -277.141515 2.1543 BFGS: 514 15:31:51 -277.280201 1.9823 BFGS: 515 15:31:51 -277.407897 1.7776 BFGS: 516 15:31:51 -277.522144 1.5390 BFGS: 517 15:31:51 -277.620628 1.2647 BFGS: 518 15:31:51 -277.700377 0.9572 BFGS: 519 15:31:52 -277.757996 0.6136 BFGS: 520 15:31:52 -277.790341 0.3410 BFGS: 521 15:31:52 -277.797461 0.3070 BFGS: 522 15:31:52 -277.797683 0.3264 BFGS: 523 15:31:52 -277.797952 0.3333 BFGS: 524 15:31:52 -277.798110 0.3377 BFGS: 525 15:31:52 -277.798168 0.3371 BFGS: 526 15:31:52 -277.798222 0.3327 BFGS: 527 15:31:52 -277.798254 0.3294 BFGS: 528 15:31:52 -277.798410 0.3134 BFGS: 529 15:31:52 -277.798724 0.2875 BFGS: 530 15:31:52 -277.799523 0.2723 BFGS: 531 15:31:52 -277.801270 0.2701 BFGS: 532 15:31:52 -277.804597 0.2683 BFGS: 533 15:31:52 -277.808828 0.2111 BFGS: 534 15:31:52 -277.811560 0.1077 BFGS: 535 15:31:52 -277.812255 0.0723 BFGS: 536 15:31:52 -277.812362 0.0580 BFGS: 537 15:31:52 -277.812401 0.0614 BFGS: 538 15:31:52 -277.812419 0.0733 BFGS: 539 15:31:52 -277.812426 0.0775 BFGS: 540 15:31:52 -277.812434 0.0845 BFGS: 541 15:31:52 -277.812438 0.0859 BFGS: 542 15:31:52 -277.812456 0.0879 BFGS: 543 15:31:53 -277.812489 0.0874 BFGS: 544 15:31:53 -277.812571 0.0810 BFGS: 545 15:31:53 -277.812722 0.0631 BFGS: 546 15:31:53 -277.812925 0.0434 BFGS: 547 15:31:53 -277.813060 0.0217 BFGS: 548 15:31:53 -277.813094 0.0072 BFGS: 549 15:31:53 -277.813097 0.0020 BFGS: 550 15:31:53 -277.813097 0.0022 BFGS: 551 15:31:53 -277.813097 0.0023 BFGS: 552 15:31:53 -277.813097 0.0022 BFGS: 553 15:31:53 -277.813097 0.0022 BFGS: 554 15:31:53 -277.813097 0.0022 BFGS: 555 15:31:53 -277.813097 0.0022 BFGS: 556 15:31:53 -277.813097 0.0021 BFGS: 557 15:31:53 -277.813097 0.0021 BFGS: 558 15:31:53 -277.813097 0.0020 BFGS: 559 15:31:53 -277.813097 0.0020 BFGS: 560 15:31:53 -277.813097 0.0018 BFGS: 561 15:31:53 -277.813097 0.0017 BFGS: 562 15:31:53 -277.813097 0.0021 BFGS: 563 15:31:53 -277.813097 0.0023 BFGS: 564 15:31:53 -277.813097 0.0020 BFGS: 565 15:31:53 -277.813097 0.0010 BFGS: 566 15:31:53 -277.813097 0.0002 BFGS: 567 15:31:53 -277.813097 0.0000 BFGS: 568 15:31:53 -277.813097 0.0000 BFGS: 569 15:31:53 -277.813097 0.0000 BFGS: 570 15:31:54 -277.813097 0.0000 BFGS: 571 15:31:54 -277.813097 0.0000 BFGS: 572 15:31:54 -277.813097 0.0000 BFGS: 573 15:31:54 -277.813097 0.0000 Minimization converged after 573 steps. Maximum force component: 1.2119701858613217e-08 eV/Angstrom Maximum stress component: 1.500698101855314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 1.43380953e-01] [3.33333330e-01 6.66666670e-01 3.20729718e-01] [3.33333330e-01 6.66666670e-01 4.97150706e-01] [3.33333330e-01 6.66666670e-01 9.65525739e-01] [3.33333330e-01 6.66666670e-01 6.73022474e-01] [9.99999997e-01 3.33333352e-09 8.09189866e-01] [9.99999997e-01 3.33333352e-09 9.90348811e-01] [9.99999997e-01 3.33333352e-09 6.32743689e-01] [9.99999997e-01 3.33333352e-09 2.74194194e-01] [9.99999997e-01 3.33333352e-09 4.51424232e-01] [6.66666663e-01 3.33333337e-01 1.30777174e-02] [6.66666663e-01 3.33333337e-01 2.96268905e-01] [6.66666663e-01 3.33333337e-01 4.75638162e-01] [6.66666663e-01 3.33333337e-01 8.39078965e-01] [3.33333330e-01 6.66666670e-01 8.70353401e-01] [3.33333330e-01 6.66666670e-01 5.85376856e-01] [3.33333330e-01 6.66666670e-01 4.11515903e-01] [3.33333330e-01 6.66666670e-01 2.32911550e-01] [3.33333330e-01 6.66666670e-01 5.37230530e-02] [9.99999997e-01 3.33333352e-09 9.00169291e-01] [9.99999997e-01 3.33333352e-09 7.19222644e-01] [9.99999997e-01 3.33333352e-09 1.84025578e-01] [9.99999997e-01 3.33333352e-09 3.60140378e-01] [9.99999997e-01 3.33333352e-09 5.40067158e-01] [6.66666663e-01 3.33333337e-01 3.85946686e-01] [6.66666663e-01 3.33333337e-01 1.03035301e-01] [6.66666663e-01 3.33333337e-01 7.51665807e-01] [6.66666663e-01 3.33333337e-01 9.27646230e-01]] cellpar = Cell([[3.3841841007034574, -7.951230936003637e-17, 3.3014303297305323e-16], [-1.6920920503517287, 2.9307894022925964, 1.0807099492190052e-14], [3.528832257551661e-15, 1.419282527663058e-13, 24.265665890834732]]) forces = [[ 2.77028968e-25 1.11419967e-23 1.90496229e-09] [ 1.26456250e-24 5.08602091e-23 8.69563893e-09] [ 7.83878548e-25 3.15272885e-23 5.39026328e-09] [ 1.00767426e-24 4.05282645e-23 6.92917235e-09] [ 5.21994333e-25 2.09944078e-23 3.58944239e-09] [ 8.35462062e-25 3.36019573e-23 5.74497221e-09] [-7.65169994e-25 -3.07748378e-23 -5.26161576e-09] [ 1.65855191e-24 6.67063091e-23 1.14048681e-08] [ 1.28922547e-24 5.18522873e-23 8.86525589e-09] [-9.74294632e-25 -3.91869189e-23 -6.69983646e-09] [-1.06875484e-24 -4.29849014e-23 -7.34918689e-09] [-4.42229217e-25 -1.77862861e-23 -3.04094546e-09] [-5.96329852e-26 -2.39841533e-24 -4.10060323e-10] [-1.36381986e-24 -5.48523014e-23 -9.37817237e-09] [ 4.38092902e-25 1.76199251e-23 3.01250250e-09] [-6.87664202e-25 -2.76575852e-23 -4.72865485e-09] [-1.61546953e-25 -6.49735525e-24 -1.11086164e-09] [-1.47417651e-24 -5.92908026e-23 -1.01370289e-08] [-3.32109235e-25 -1.33573035e-23 -2.28371630e-09] [ 2.92329858e-25 1.17573925e-23 2.01017734e-09] [-1.64884558e-24 -6.63159197e-23 -1.13381228e-08] [ 1.95769327e-25 7.87376574e-24 1.34618841e-09] [ 9.55806680e-26 3.84421707e-24 6.57251007e-10] [-1.37437089e-24 -5.52754894e-23 -9.45052961e-09] [ 3.48793293e-25 1.40283298e-23 2.39844257e-09] [ 3.21296240e-25 1.29224091e-23 2.20936180e-09] [-7.40134974e-25 -2.97679391e-23 -5.08946492e-09] [ 1.76250654e-24 7.08873235e-23 1.21197019e-08]] stress = [-1.50069810e-10 -1.50069810e-10 -7.53825702e-11 1.25766192e-24 -1.40042587e-25 3.63313443e-26] energy per atom = -9.92189633707641 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.33333333 0.66666667 0.19646503] [0.33333333 0.66666667 0.41074495] [0.33333333 0.66666667 0.98217455] [0.33333333 0.66666667 0.83928875] [0.33333333 0.66666667 0.62503557] [0. 0. 0.76782845] [0. 0. 0.91071072] [0. 0. 0.48213774] [0. 0. 0.05356908] [0. 0. 0.33925157] [0.66666667 0.33333333 0.69642963] [0.66666667 0.33333333 0.55353743] [0.66666667 0.33333333 0.26785561] [0.66666667 0.33333333 0.12496614] [0.33333333 0.66666667 0.92857823] [0.33333333 0.66666667 0.35713972] [0.33333333 0.66666667 0.14286466] [0.33333333 0.66666667 0.57142428] [0.33333333 0.66666667 0.78570715] [0. 0. 0.7142873 ] [0. 0. 0.85713639] [0. 0. 0.42857506] [0. 0. 0. ] [0. 0. 0.28571056] [0.66666667 0.33333333 0.21429918] [0.66666667 0.33333333 0.49999847] [0.66666667 0.33333333 0.07141933] [0.66666667 0.33333333 0.64286025]] spacegroup = 156 cell = [[3.7988, 0, 0], [-1.8994, 3.2898573038963, 0], [0, 0, 43.4766]] ========================================= Step Time Energy fmax BFGS: 0 15:31:56 -81.281715 3.2583 BFGS: 1 15:31:56 -81.725846 3.2396 BFGS: 2 15:31:56 -82.200167 3.2181 BFGS: 3 15:31:56 -82.671352 3.1952 BFGS: 4 15:31:56 -83.139111 3.1707 BFGS: 5 15:31:56 -83.603146 3.1446 BFGS: 6 15:31:56 -84.063157 3.1166 BFGS: 7 15:31:56 -84.518836 3.0868 BFGS: 8 15:31:56 -84.969868 3.0550 BFGS: 9 15:31:56 -85.416678 3.0212 BFGS: 10 15:31:56 -85.861955 3.0003 BFGS: 11 15:31:56 -86.300864 2.9643 BFGS: 12 15:31:56 -86.733941 2.9262 BFGS: 13 15:31:56 -87.160564 2.8838 BFGS: 14 15:31:56 -87.580464 2.8387 BFGS: 15 15:31:56 -87.993272 2.7910 BFGS: 16 15:31:57 -88.398599 2.7406 BFGS: 17 15:31:57 -88.796040 2.6873 BFGS: 18 15:31:57 -89.185173 2.6312 BFGS: 19 15:31:57 -89.565563 2.5721 BFGS: 20 15:31:57 -89.936755 2.5100 BFGS: 21 15:31:57 -90.298283 2.4447 BFGS: 22 15:31:57 -90.649680 2.3768 BFGS: 23 15:31:57 -90.990470 2.3049 BFGS: 24 15:31:57 -91.320100 2.2295 BFGS: 25 15:31:57 -91.638038 2.1505 BFGS: 26 15:31:57 -91.943737 2.0678 BFGS: 27 15:31:57 -92.236634 1.9813 BFGS: 28 15:31:57 -92.516147 1.8908 BFGS: 29 15:31:57 -92.781683 1.7969 BFGS: 30 15:31:57 -93.032932 1.7003 BFGS: 31 15:31:57 -93.269094 1.5978 BFGS: 32 15:31:57 -93.489362 1.4906 BFGS: 33 15:31:57 -93.693097 1.3788 BFGS: 34 15:31:57 -93.879631 1.2624 BFGS: 35 15:31:57 -94.048280 1.1413 BFGS: 36 15:31:57 -94.198348 1.0153 BFGS: 37 15:31:57 -94.329134 0.8845 BFGS: 38 15:31:57 -94.439976 0.7492 BFGS: 39 15:31:57 -94.530218 0.6086 BFGS: 40 15:31:57 -94.599130 0.4633 BFGS: 41 15:31:57 -94.646124 0.3136 BFGS: 42 15:31:57 -94.670777 0.1603 BFGS: 43 15:31:57 -94.674903 0.0650 BFGS: 44 15:31:57 -94.675027 0.0675 BFGS: 45 15:31:57 -94.683199 0.1911 BFGS: 46 15:31:57 -94.689819 0.3155 BFGS: 47 15:31:57 -94.705208 0.2917 BFGS: 48 15:31:57 -94.720637 0.2708 BFGS: 49 15:31:57 -94.737372 0.2674 BFGS: 50 15:31:57 -94.757146 0.2845 BFGS: 51 15:31:57 -94.781195 0.3156 BFGS: 52 15:31:57 -94.809850 0.3570 BFGS: 53 15:31:58 -94.843104 0.4055 BFGS: 54 15:31:58 -94.880801 0.4595 BFGS: 55 15:31:58 -94.922721 0.5142 BFGS: 56 15:31:58 -94.968753 0.5706 BFGS: 57 15:31:58 -95.018786 0.6277 BFGS: 58 15:31:58 -95.072749 0.6852 BFGS: 59 15:31:58 -95.130587 0.7428 BFGS: 60 15:31:58 -95.192282 0.8008 BFGS: 61 15:31:58 -95.257812 0.8589 BFGS: 62 15:31:58 -95.327165 0.9175 BFGS: 63 15:31:58 -95.400324 0.9762 BFGS: 64 15:31:58 -95.477311 1.0354 BFGS: 65 15:31:58 -95.558113 1.0949 BFGS: 66 15:31:58 -95.642728 1.1548 BFGS: 67 15:31:58 -95.731176 1.2151 BFGS: 68 15:31:58 -95.823543 1.2773 BFGS: 69 15:31:58 -95.919737 1.3387 BFGS: 70 15:31:58 -96.019875 1.4004 BFGS: 71 15:31:58 -96.124026 1.4640 BFGS: 72 15:31:58 -96.232094 1.5271 BFGS: 73 15:31:58 -96.344204 1.5905 BFGS: 74 15:31:58 -96.460377 1.6546 BFGS: 75 15:31:58 -96.580665 1.7207 BFGS: 76 15:31:58 -96.705050 1.7863 BFGS: 77 15:31:58 -96.833677 1.8524 BFGS: 78 15:31:58 -96.966575 1.9192 BFGS: 79 15:31:58 -97.103794 1.9868 BFGS: 80 15:31:58 -97.245414 2.0567 BFGS: 81 15:31:58 -97.391428 2.1261 BFGS: 82 15:31:58 -97.542034 2.1961 BFGS: 83 15:31:58 -97.697289 2.2671 BFGS: 84 15:31:58 -97.857298 2.3397 BFGS: 85 15:31:58 -98.022104 2.4132 BFGS: 86 15:31:58 -98.191812 2.4870 BFGS: 87 15:31:58 -98.366638 2.5618 BFGS: 88 15:31:59 -98.546705 2.6380 BFGS: 89 15:31:59 -98.732152 2.7151 BFGS: 90 15:31:59 -98.923119 2.7931 BFGS: 91 15:31:59 -99.119800 2.8723 BFGS: 92 15:31:59 -99.322436 2.9541 BFGS: 93 15:31:59 -99.531146 3.0352 BFGS: 94 15:31:59 -99.746301 3.1188 BFGS: 95 15:31:59 -99.968087 3.2023 BFGS: 96 15:31:59 -100.196854 3.2883 BFGS: 97 15:31:59 -100.432875 3.3743 BFGS: 98 15:31:59 -100.676570 3.4619 BFGS: 99 15:31:59 -100.928327 3.5506 BFGS: 100 15:31:59 -101.188570 3.6404 BFGS: 101 15:31:59 -101.457787 3.7312 BFGS: 102 15:31:59 -101.736557 3.8237 BFGS: 103 15:31:59 -102.025503 3.9169 BFGS: 104 15:31:59 -102.325248 4.0103 BFGS: 105 15:31:59 -102.636462 4.1045 BFGS: 106 15:31:59 -102.959839 4.1969 BFGS: 107 15:31:59 -103.296445 4.2915 BFGS: 108 15:31:59 -103.647333 4.3839 BFGS: 109 15:31:59 -104.012925 4.4713 BFGS: 110 15:31:59 -104.393681 4.5536 BFGS: 111 15:31:59 -104.789988 4.6307 BFGS: 112 15:31:59 -105.202274 4.6983 BFGS: 113 15:31:59 -105.631751 4.7576 BFGS: 114 15:31:59 -106.081042 4.8015 BFGS: 115 15:31:59 -106.558151 4.8312 BFGS: 116 15:32:00 -107.078586 4.8500 BFGS: 117 15:32:00 -107.651419 4.8611 BFGS: 118 15:32:00 -108.246333 4.8655 BFGS: 119 15:32:00 -108.753315 4.8357 BFGS: 120 15:32:00 -109.339751 4.8220 BFGS: 121 15:32:00 -109.826545 4.7562 BFGS: 122 15:32:00 -110.495626 4.7515 BFGS: 123 15:32:00 -111.279119 4.7631 BFGS: 124 15:32:00 -112.124393 4.7674 BFGS: 125 15:32:00 -113.031647 4.7662 BFGS: 126 15:32:00 -113.984979 4.7538 BFGS: 127 15:32:00 -114.951104 4.7185 BFGS: 128 15:32:00 -115.789463 4.6389 BFGS: 129 15:32:00 -116.602793 4.6458 BFGS: 130 15:32:00 -117.362402 4.8261 BFGS: 131 15:32:00 -118.049493 4.9817 BFGS: 132 15:32:00 -118.662417 5.1226 BFGS: 133 15:32:00 -119.212407 5.2534 BFGS: 134 15:32:00 -119.714464 5.3738 BFGS: 135 15:32:00 -120.182288 5.4827 BFGS: 136 15:32:00 -120.626564 5.5798 BFGS: 137 15:32:00 -121.054974 5.6672 BFGS: 138 15:32:00 -121.472693 5.7431 BFGS: 139 15:32:00 -121.884472 5.8105 BFGS: 140 15:32:00 -122.292349 5.8702 BFGS: 141 15:32:00 -122.699347 5.9235 BFGS: 142 15:32:00 -123.106464 5.9710 BFGS: 143 15:32:00 -123.514598 6.0134 BFGS: 144 15:32:00 -123.925320 6.0508 BFGS: 145 15:32:00 -124.339164 6.0837 BFGS: 146 15:32:00 -124.756537 6.1196 BFGS: 147 15:32:00 -125.178237 6.1430 BFGS: 148 15:32:00 -125.603609 6.1631 BFGS: 149 15:32:01 -126.033029 6.1797 BFGS: 150 15:32:01 -126.466537 6.1930 BFGS: 151 15:32:01 -126.904048 6.2028 BFGS: 152 15:32:01 -127.345645 6.2093 BFGS: 153 15:32:01 -127.791383 6.2124 BFGS: 154 15:32:01 -128.241156 6.2121 BFGS: 155 15:32:01 -128.695238 6.2083 BFGS: 156 15:32:01 -129.152490 6.2014 BFGS: 157 15:32:01 -129.614587 6.1910 BFGS: 158 15:32:01 -130.081460 6.1766 BFGS: 159 15:32:01 -130.557505 6.1551 BFGS: 160 15:32:01 -131.037195 6.1293 BFGS: 161 15:32:01 -131.522029 6.1005 BFGS: 162 15:32:01 -132.011381 6.0687 BFGS: 163 15:32:01 -132.506795 6.0455 BFGS: 164 15:32:01 -133.004878 6.0051 BFGS: 165 15:32:01 -133.510105 5.9612 BFGS: 166 15:32:01 -134.019637 5.9145 BFGS: 167 15:32:01 -134.537064 5.8622 BFGS: 168 15:32:01 -135.058547 5.8405 BFGS: 169 15:32:01 -135.588157 5.9525 BFGS: 170 15:32:01 -136.123288 6.0442 BFGS: 171 15:32:01 -136.666540 6.1500 BFGS: 172 15:32:01 -137.215620 6.2386 BFGS: 173 15:32:01 -137.772135 6.3399 BFGS: 174 15:32:01 -138.335113 6.4244 BFGS: 175 15:32:01 -138.906071 6.5172 BFGS: 176 15:32:01 -139.483586 6.5974 BFGS: 177 15:32:01 -140.068919 6.6824 BFGS: 178 15:32:01 -140.661135 6.7580 BFGS: 179 15:32:01 -141.261873 6.8358 BFGS: 180 15:32:01 -141.869493 6.9056 BFGS: 181 15:32:01 -142.485769 6.9776 BFGS: 182 15:32:01 -143.109463 7.0408 BFGS: 183 15:32:01 -143.741304 7.1047 BFGS: 184 15:32:01 -144.381206 7.1623 BFGS: 185 15:32:02 -145.030992 7.2193 BFGS: 186 15:32:02 -145.689042 7.2700 BFGS: 187 15:32:02 -146.357825 7.3194 BFGS: 188 15:32:02 -147.034414 7.3635 BFGS: 189 15:32:02 -147.722928 7.4062 BFGS: 190 15:32:02 -148.421119 7.4452 BFGS: 191 15:32:02 -149.132946 7.4789 BFGS: 192 15:32:02 -149.855401 7.5105 BFGS: 193 15:32:02 -150.592902 7.5367 BFGS: 194 15:32:02 -151.342891 7.5622 BFGS: 195 15:32:02 -152.109542 7.5813 BFGS: 196 15:32:02 -152.891015 7.6010 BFGS: 197 15:32:02 -153.690664 7.6138 BFGS: 198 15:32:02 -154.507174 7.6292 BFGS: 199 15:32:02 -155.342214 7.6370 BFGS: 200 15:32:02 -156.193436 7.6476 BFGS: 201 15:32:02 -157.058931 7.6563 BFGS: 202 15:32:02 -157.934134 7.6683 BFGS: 203 15:32:02 -158.813880 7.6610 BFGS: 204 15:32:02 -159.582485 7.6155 BFGS: 205 15:32:02 -160.406036 7.6667 BFGS: 206 15:32:02 -161.138482 10.3469 BFGS: 207 15:32:02 -162.025555 9.7726 BFGS: 208 15:32:02 -162.904856 9.2597 BFGS: 209 15:32:02 -163.777253 8.7445 BFGS: 210 15:32:02 -164.653800 8.2176 BFGS: 211 15:32:02 -165.540594 7.7426 BFGS: 212 15:32:02 -166.419873 7.6446 BFGS: 213 15:32:02 -167.269243 7.5738 BFGS: 214 15:32:02 -168.097534 7.7001 BFGS: 215 15:32:02 -168.915237 7.8424 BFGS: 216 15:32:02 -169.739734 8.0035 BFGS: 217 15:32:03 -170.580655 8.1677 BFGS: 218 15:32:03 -171.445678 8.3310 BFGS: 219 15:32:03 -172.329842 8.4934 BFGS: 220 15:32:03 -173.204727 8.6358 BFGS: 221 15:32:03 -174.081001 8.7920 BFGS: 222 15:32:03 -174.952560 8.9203 BFGS: 223 15:32:03 -175.841314 9.3686 BFGS: 224 15:32:03 -176.723794 10.1010 BFGS: 225 15:32:03 -177.650658 10.6782 BFGS: 226 15:32:03 -178.546904 11.3657 BFGS: 227 15:32:03 -179.534924 11.7755 BFGS: 228 15:32:03 -180.469724 12.3699 BFGS: 229 15:32:03 -181.427057 12.7153 BFGS: 230 15:32:03 -182.399073 13.1082 BFGS: 231 15:32:03 -183.323479 13.3778 BFGS: 232 15:32:03 -184.243378 13.6183 BFGS: 233 15:32:03 -185.142427 13.7840 BFGS: 234 15:32:03 -186.034954 13.9216 BFGS: 235 15:32:03 -186.916197 14.0132 BFGS: 236 15:32:03 -187.793914 14.0706 BFGS: 237 15:32:03 -188.665882 14.0912 BFGS: 238 15:32:03 -189.536068 14.0792 BFGS: 239 15:32:03 -190.404349 14.0332 BFGS: 240 15:32:03 -191.272724 13.9526 BFGS: 241 15:32:03 -192.143206 13.8434 BFGS: 242 15:32:03 -193.018053 13.6996 BFGS: 243 15:32:04 -193.898328 13.5208 BFGS: 244 15:32:04 -194.789231 13.3040 BFGS: 245 15:32:04 -195.691977 13.0563 BFGS: 246 15:32:04 -196.609989 12.7723 BFGS: 247 15:32:04 -197.547062 12.4512 BFGS: 248 15:32:04 -198.506610 12.0947 BFGS: 249 15:32:04 -199.476141 11.7122 BFGS: 250 15:32:04 -200.423007 11.7147 BFGS: 251 15:32:04 -201.354126 12.0024 BFGS: 252 15:32:04 -202.274640 12.3107 BFGS: 253 15:32:04 -203.189515 12.6247 BFGS: 254 15:32:04 -204.102583 12.9359 BFGS: 255 15:32:04 -205.017894 13.2539 BFGS: 256 15:32:04 -205.937490 13.5660 BFGS: 257 15:32:04 -206.864155 13.8620 BFGS: 258 15:32:04 -207.799035 14.1460 BFGS: 259 15:32:04 -208.744094 14.4032 BFGS: 260 15:32:04 -209.698691 14.6364 BFGS: 261 15:32:04 -210.663208 14.8437 BFGS: 262 15:32:04 -211.636884 15.0220 BFGS: 263 15:32:04 -212.620126 15.1657 BFGS: 264 15:32:04 -213.620686 15.2567 BFGS: 265 15:32:04 -214.659516 15.2890 BFGS: 266 15:32:04 -215.813140 15.1876 BFGS: 267 15:32:04 -217.103922 14.8025 BFGS: 268 15:32:04 -218.669025 13.9552 BFGS: 269 15:32:05 -220.241603 13.0477 BFGS: 270 15:32:05 -221.805334 12.2346 BFGS: 271 15:32:05 -223.336287 11.6118 BFGS: 272 15:32:05 -224.840065 11.0587 BFGS: 273 15:32:05 -226.323816 11.2682 BFGS: 274 15:32:05 -227.749470 11.7824 BFGS: 275 15:32:05 -229.145848 12.1494 BFGS: 276 15:32:05 -230.507839 12.5169 BFGS: 277 15:32:05 -231.859430 12.7863 BFGS: 278 15:32:05 -233.200342 13.0499 BFGS: 279 15:32:05 -234.543634 13.2501 BFGS: 280 15:32:05 -235.891879 13.4160 BFGS: 281 15:32:05 -237.236494 13.5369 BFGS: 282 15:32:05 -238.531745 13.5903 BFGS: 283 15:32:05 -239.769355 13.5688 BFGS: 284 15:32:05 -240.940535 13.4649 BFGS: 285 15:32:05 -242.039226 13.2653 BFGS: 286 15:32:05 -243.060986 12.9536 BFGS: 287 15:32:05 -244.005879 12.5344 BFGS: 288 15:32:05 -244.877501 11.9905 BFGS: 289 15:32:05 -245.682643 11.3412 BFGS: 290 15:32:05 -246.431413 10.5727 BFGS: 291 15:32:05 -247.135388 9.6966 BFGS: 292 15:32:05 -247.809055 8.7043 BFGS: 293 15:32:05 -248.470312 7.5867 BFGS: 294 15:32:05 -249.144430 6.7852 BFGS: 295 15:32:06 -249.871305 6.5041 BFGS: 296 15:32:06 -250.581121 6.2902 BFGS: 297 15:32:06 -251.214262 6.0629 BFGS: 298 15:32:06 -251.816433 5.7590 BFGS: 299 15:32:06 -252.382107 5.3651 BFGS: 300 15:32:06 -252.898009 4.8591 BFGS: 301 15:32:06 -253.341977 4.2252 BFGS: 302 15:32:06 -253.689690 3.6456 BFGS: 303 15:32:06 -253.966015 3.5490 BFGS: 304 15:32:06 -254.158029 3.2573 BFGS: 305 15:32:06 -254.348233 2.7102 BFGS: 306 15:32:06 -254.489083 2.2257 BFGS: 307 15:32:06 -254.583985 2.1520 BFGS: 308 15:32:06 -254.689524 1.9268 BFGS: 309 15:32:06 -254.800528 2.0033 BFGS: 310 15:32:06 -254.905942 1.7476 BFGS: 311 15:32:06 -254.966409 1.6803 BFGS: 312 15:32:06 -254.998398 1.5983 BFGS: 313 15:32:06 -255.028624 1.5260 BFGS: 314 15:32:06 -255.065909 1.4385 BFGS: 315 15:32:06 -255.099063 1.3257 BFGS: 316 15:32:06 -255.122229 1.1761 BFGS: 317 15:32:06 -255.138648 1.0011 BFGS: 318 15:32:06 -255.155128 0.7362 BFGS: 319 15:32:06 -255.173099 0.5775 BFGS: 320 15:32:06 -255.190860 0.5739 BFGS: 321 15:32:07 -255.205607 0.4167 BFGS: 322 15:32:07 -255.217486 0.4095 BFGS: 323 15:32:07 -255.227156 0.4306 BFGS: 324 15:32:07 -255.235337 0.5489 BFGS: 325 15:32:07 -255.242713 0.6843 BFGS: 326 15:32:07 -255.250864 0.7315 BFGS: 327 15:32:07 -255.260326 0.6534 BFGS: 328 15:32:07 -255.269109 0.4578 BFGS: 329 15:32:07 -255.275725 0.2903 BFGS: 330 15:32:07 -255.280721 0.2450 BFGS: 331 15:32:07 -255.284614 0.2183 BFGS: 332 15:32:07 -255.288412 0.1736 BFGS: 333 15:32:07 -255.292090 0.1572 BFGS: 334 15:32:07 -255.294827 0.1660 BFGS: 335 15:32:07 -255.296389 0.1545 BFGS: 336 15:32:07 -255.297252 0.1719 BFGS: 337 15:32:07 -255.297805 0.1846 BFGS: 338 15:32:07 -255.298207 0.1825 BFGS: 339 15:32:07 -255.298505 0.1699 BFGS: 340 15:32:07 -255.298746 0.1549 BFGS: 341 15:32:07 -255.298980 0.1427 BFGS: 342 15:32:07 -255.299214 0.1384 BFGS: 343 15:32:07 -255.299395 0.1442 BFGS: 344 15:32:07 -255.299491 0.1534 BFGS: 345 15:32:07 -255.299538 0.1588 BFGS: 346 15:32:07 -255.299571 0.1609 BFGS: 347 15:32:08 -255.299609 0.1596 BFGS: 348 15:32:08 -255.299675 0.1526 BFGS: 349 15:32:08 -255.299791 0.1353 BFGS: 350 15:32:08 -255.299959 0.1060 BFGS: 351 15:32:08 -255.300138 0.1011 BFGS: 352 15:32:08 -255.300287 0.1163 BFGS: 353 15:32:08 -255.300403 0.1270 BFGS: 354 15:32:08 -255.300493 0.1332 BFGS: 355 15:32:08 -255.300548 0.1351 BFGS: 356 15:32:08 -255.300573 0.1343 BFGS: 357 15:32:08 -255.300588 0.1327 BFGS: 358 15:32:08 -255.300604 0.1304 BFGS: 359 15:32:08 -255.300625 0.1272 BFGS: 360 15:32:08 -255.300653 0.1228 BFGS: 361 15:32:08 -255.300689 0.1180 BFGS: 362 15:32:08 -255.300735 0.1131 BFGS: 363 15:32:08 -255.300790 0.1089 BFGS: 364 15:32:08 -255.300845 0.1063 BFGS: 365 15:32:08 -255.300886 0.1055 BFGS: 366 15:32:08 -255.300911 0.1053 BFGS: 367 15:32:08 -255.300929 0.1044 BFGS: 368 15:32:08 -255.300942 0.1028 BFGS: 369 15:32:08 -255.300948 0.1011 BFGS: 370 15:32:08 -255.300951 0.1001 BFGS: 371 15:32:08 -255.300952 0.0996 BFGS: 372 15:32:08 -255.300953 0.0993 BFGS: 373 15:32:09 -255.300953 0.0992 BFGS: 374 15:32:09 -255.300953 0.0991 BFGS: 375 15:32:09 -255.300953 0.0990 BFGS: 376 15:32:09 -255.300953 0.0990 BFGS: 377 15:32:09 -255.300953 0.0989 BFGS: 378 15:32:09 -255.300953 0.0989 BFGS: 379 15:32:09 -255.300953 0.0989 BFGS: 380 15:32:09 -255.300953 0.0989 BFGS: 381 15:32:09 -255.300953 0.0989 BFGS: 382 15:32:09 -255.300953 0.0988 BFGS: 383 15:32:09 -255.300953 0.0988 BFGS: 384 15:32:09 -255.300953 0.0987 BFGS: 385 15:32:09 -255.300953 0.0986 BFGS: 386 15:32:09 -255.300953 0.0984 BFGS: 387 15:32:09 -255.300954 0.0980 BFGS: 388 15:32:09 -255.300955 0.0974 BFGS: 389 15:32:09 -255.300959 0.0963 BFGS: 390 15:32:09 -255.300969 0.0944 BFGS: 391 15:32:09 -255.300995 0.0968 BFGS: 392 15:32:09 -255.301059 0.1009 BFGS: 393 15:32:09 -255.301217 0.1042 BFGS: 394 15:32:09 -255.301563 0.1118 BFGS: 395 15:32:09 -255.302151 0.1040 BFGS: 396 15:32:09 -255.302758 0.0639 BFGS: 397 15:32:09 -255.303038 0.0249 BFGS: 398 15:32:09 -255.303081 0.0036 BFGS: 399 15:32:09 -255.303083 0.0006 BFGS: 400 15:32:09 -255.303083 0.0002 BFGS: 401 15:32:09 -255.303083 0.0001 BFGS: 402 15:32:10 -255.303083 0.0000 BFGS: 403 15:32:10 -255.303083 0.0000 BFGS: 404 15:32:10 -255.303083 0.0000 BFGS: 405 15:32:10 -255.303083 0.0000 BFGS: 406 15:32:10 -255.303083 0.0000 BFGS: 407 15:32:10 -255.303083 0.0000 BFGS: 408 15:32:10 -255.303083 0.0000 BFGS: 409 15:32:10 -255.303083 0.0000 Minimization converged after 409 steps. Maximum force component: 9.50744867084458e-09 eV/Angstrom Maximum stress component: 9.153198668075586e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 2.48973180e-01] [3.33333330e-01 6.66666670e-01 4.12715570e-01] [3.33333330e-01 6.66666670e-01 8.55917508e-02] [3.33333330e-01 6.66666670e-01 9.21420060e-01] [3.33333330e-01 6.66666670e-01 5.74040606e-01] [9.99999997e-01 3.33333348e-09 7.18094985e-01] [9.99999997e-01 3.33333348e-09 8.87782014e-01] [9.99999997e-01 3.33333348e-09 5.51293061e-01] [9.99999997e-01 3.33333348e-09 6.81903356e-02] [9.99999997e-01 3.33333348e-09 3.84141064e-01] [6.66666663e-01 3.33333337e-01 6.88020424e-01] [6.66666663e-01 3.33333337e-01 5.27538704e-01] [6.66666663e-01 3.33333337e-01 2.78616807e-01] [6.66666663e-01 3.33333337e-01 1.11783972e-01] [3.33333330e-01 6.66666670e-01 3.93265081e-03] [3.33333330e-01 6.66666670e-01 3.33060523e-01] [3.33333330e-01 6.66666670e-01 1.64454970e-01] [3.33333330e-01 6.66666670e-01 4.94562633e-01] [3.33333330e-01 6.66666670e-01 8.40055422e-01] [9.99999997e-01 3.33333348e-09 6.36946540e-01] [9.99999997e-01 3.33333348e-09 8.00482816e-01] [9.99999997e-01 3.33333348e-09 4.68255570e-01] [9.99999997e-01 3.33333348e-09 9.69641894e-01] [9.99999997e-01 3.33333348e-09 3.02460722e-01] [6.66666663e-01 3.33333337e-01 1.98366719e-01] [6.66666663e-01 3.33333337e-01 4.40997738e-01] [6.66666663e-01 3.33333337e-01 3.11457917e-02] [6.66666663e-01 3.33333337e-01 6.07025923e-01]] cellpar = Cell([[3.370670102424336, -3.598395222351886e-17, -6.944669954215916e-16], [-1.685335051212168, 2.9190859364761828, -1.0151434774022358e-14], [-6.020119517313558e-15, -1.1883414817853982e-13, 26.34304173331384]]) forces = [[-1.81021564e-24 -3.57315824e-23 7.92095433e-09] [ 1.19103513e-24 2.35098779e-23 -5.21164754e-09] [-3.94316357e-25 -7.78828306e-24 1.72645567e-09] [ 1.65641276e-24 3.26973437e-23 -7.24831083e-09] [-1.25414340e-24 -2.47561634e-23 5.48792292e-09] [ 2.17271710e-24 4.28883489e-23 -9.50744867e-09] [ 6.34900192e-25 1.25331966e-23 -2.77834175e-09] [-8.14995067e-26 -1.60847957e-24 3.56566231e-10] [ 1.90223534e-25 3.75313958e-24 -8.32014217e-10] [ 2.64584290e-25 5.22187262e-24 -1.15759068e-09] [-9.50723651e-25 -1.87668093e-23 4.16020857e-09] [ 1.40525438e-24 2.77400476e-23 -6.14937665e-09] [ 1.10539288e-24 2.18199026e-23 -4.83701541e-09] [ 5.36476267e-25 1.05897732e-23 -2.34753092e-09] [-1.30969375e-24 -2.58515307e-23 5.73075381e-09] [-8.32938793e-25 -1.64422396e-23 3.64489471e-09] [ 3.74931644e-25 7.40125533e-24 -1.64070057e-09] [-2.88538471e-25 -5.69471618e-24 1.26241019e-09] [-3.20466243e-25 -6.32610057e-24 1.40236128e-09] [-1.52560729e-24 -3.01147613e-23 6.67581151e-09] [-8.79428315e-25 -1.73596212e-23 3.84826306e-09] [ 9.37533539e-25 1.85063032e-23 -4.10245981e-09] [-7.13320448e-25 -1.40805889e-23 3.12137164e-09] [-4.48175978e-25 -8.84676965e-24 1.96114354e-09] [-5.16351856e-25 -1.01922352e-23 2.25940779e-09] [-1.01167663e-26 -2.00588825e-25 4.44554513e-11] [ 2.60339398e-25 5.13838507e-24 -1.13907779e-09] [ 6.05903821e-25 1.19608228e-23 -2.65145846e-09]] stress = [-9.15319867e-11 -9.15319867e-11 -8.61670561e-11 -1.07497307e-24 5.71296669e-25 2.00647762e-26] energy per atom = -9.117967264835062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1