element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: ABC_hP18_186_3b_3a_3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2065', '6.2242006', '0.00063980566', '0.16869096', '0.33292629', '0.59090148', '0.75150695', '0.91046613', '0.079035258', '0.25019014', '0.42200299'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 5.9090148e-01] [3.3333333e-01 6.6666667e-01 7.5150695e-01] [3.3333333e-01 6.6666667e-01 9.1046613e-01] [0.0000000e+00 0.0000000e+00 6.3980566e-04] [0.0000000e+00 0.0000000e+00 1.6869096e-01] [0.0000000e+00 0.0000000e+00 3.3292629e-01] [3.3333333e-01 6.6666667e-01 7.9035258e-02] [3.3333333e-01 6.6666667e-01 2.5019014e-01] [3.3333333e-01 6.6666667e-01 4.2200299e-01]] spacegroup = 186 cell = [[4.2065, 0, 0], [-2.10325, 3.6429358610192, 0], [0, 0, 26.1821]] ========================================= Step Time Energy fmax BFGS: 0 11:13:49 -102.192174 7.7483 BFGS: 1 11:13:49 -103.191802 7.6858 BFGS: 2 11:13:49 -104.182448 7.6142 BFGS: 3 11:13:49 -105.165185 7.5336 BFGS: 4 11:13:49 -106.140651 7.4428 BFGS: 5 11:13:49 -107.109296 7.3416 BFGS: 6 11:13:49 -108.071355 7.2295 BFGS: 7 11:13:49 -109.026952 7.1082 BFGS: 8 11:13:49 -109.976220 6.9748 BFGS: 9 11:13:49 -110.918944 6.8301 BFGS: 10 11:13:49 -111.854932 6.6680 BFGS: 11 11:13:49 -112.783750 6.4915 BFGS: 12 11:13:49 -113.706066 6.3092 BFGS: 13 11:13:49 -114.585203 6.1107 BFGS: 14 11:13:49 -115.418746 5.9056 BFGS: 15 11:13:49 -116.208338 5.6958 BFGS: 16 11:13:49 -116.955892 5.6173 BFGS: 17 11:13:49 -117.663617 5.6197 BFGS: 18 11:13:50 -118.333534 5.6198 BFGS: 19 11:13:50 -118.967752 5.6164 BFGS: 20 11:13:50 -119.568547 5.6082 BFGS: 21 11:13:50 -120.138348 5.5975 BFGS: 22 11:13:50 -120.679672 5.5839 BFGS: 23 11:13:50 -121.194531 5.5703 BFGS: 24 11:13:50 -121.686565 5.5579 BFGS: 25 11:13:50 -122.155325 5.5433 BFGS: 26 11:13:50 -122.603200 5.5241 BFGS: 27 11:13:50 -123.032052 5.5017 BFGS: 28 11:13:50 -123.442715 5.4752 BFGS: 29 11:13:50 -123.836588 5.4492 BFGS: 30 11:13:50 -124.215013 5.4187 BFGS: 31 11:13:50 -124.579050 5.3854 BFGS: 32 11:13:50 -124.929786 5.3502 BFGS: 33 11:13:50 -125.268223 5.3135 BFGS: 34 11:13:50 -125.595470 5.2881 BFGS: 35 11:13:50 -125.912728 5.2551 BFGS: 36 11:13:50 -126.221058 5.2273 BFGS: 37 11:13:51 -126.520505 5.1880 BFGS: 38 11:13:51 -126.811594 5.1450 BFGS: 39 11:13:51 -127.094863 5.1009 BFGS: 40 11:13:51 -127.370858 5.0558 BFGS: 41 11:13:51 -127.640089 5.0098 BFGS: 42 11:13:51 -127.903029 4.9630 BFGS: 43 11:13:51 -128.160215 4.9178 BFGS: 44 11:13:51 -128.412015 4.8762 BFGS: 45 11:13:51 -128.659316 4.8364 BFGS: 46 11:13:51 -128.902335 4.7902 BFGS: 47 11:13:51 -129.141282 4.7447 BFGS: 48 11:13:51 -129.376288 4.6961 BFGS: 49 11:13:51 -129.607643 4.6483 BFGS: 50 11:13:51 -129.835600 4.5981 BFGS: 51 11:13:51 -130.060390 4.5476 BFGS: 52 11:13:51 -130.282272 4.4973 BFGS: 53 11:13:51 -130.501479 4.4464 BFGS: 54 11:13:51 -130.718235 4.3956 BFGS: 55 11:13:51 -130.932799 4.3467 BFGS: 56 11:13:51 -131.145431 4.3056 BFGS: 57 11:13:52 -131.356468 4.2537 BFGS: 58 11:13:52 -131.566129 4.2130 BFGS: 59 11:13:52 -131.774221 4.1617 BFGS: 60 11:13:52 -131.980799 4.1101 BFGS: 61 11:13:52 -132.185987 4.0614 BFGS: 62 11:13:53 -132.390054 4.0148 BFGS: 63 11:13:53 -132.593070 3.9607 BFGS: 64 11:13:53 -132.795229 3.9177 BFGS: 65 11:13:53 -132.996745 3.8735 BFGS: 66 11:13:53 -133.197192 3.8183 BFGS: 67 11:13:53 -133.396455 3.7619 BFGS: 68 11:13:53 -133.594534 3.7047 BFGS: 69 11:13:53 -133.791424 3.6467 BFGS: 70 11:13:53 -133.987115 3.5879 BFGS: 71 11:13:53 -134.181593 3.5296 BFGS: 72 11:13:54 -134.374985 3.4730 BFGS: 73 11:13:54 -134.567142 3.4136 BFGS: 74 11:13:54 -134.758143 3.3573 BFGS: 75 11:13:54 -134.947962 3.2941 BFGS: 76 11:13:54 -135.136403 3.2300 BFGS: 77 11:13:54 -135.323534 3.1753 BFGS: 78 11:13:54 -135.509476 3.1095 BFGS: 79 11:13:55 -135.693937 3.0564 BFGS: 80 11:13:55 -135.876888 3.1200 BFGS: 81 11:13:55 -136.058307 3.1819 BFGS: 82 11:13:55 -136.238775 3.2406 BFGS: 83 11:13:55 -136.417644 3.2999 BFGS: 84 11:13:55 -136.594947 3.3576 BFGS: 85 11:13:55 -136.770687 3.4139 BFGS: 86 11:13:55 -136.944873 3.4687 BFGS: 87 11:13:55 -137.117524 3.5222 BFGS: 88 11:13:55 -137.288861 3.5725 BFGS: 89 11:13:56 -137.458903 3.6228 BFGS: 90 11:13:56 -137.627503 3.6729 BFGS: 91 11:13:56 -137.794702 3.7218 BFGS: 92 11:13:56 -137.960546 3.7696 BFGS: 93 11:13:56 -138.125120 3.8158 BFGS: 94 11:13:56 -138.288427 3.8613 BFGS: 95 11:13:56 -138.450908 3.9034 BFGS: 96 11:13:56 -138.612092 3.9470 BFGS: 97 11:13:56 -138.772162 3.9893 BFGS: 98 11:13:56 -138.931159 4.0305 BFGS: 99 11:13:57 -139.089121 4.0704 BFGS: 100 11:13:57 -139.246080 4.1090 BFGS: 101 11:13:57 -139.402062 4.1462 BFGS: 102 11:13:57 -139.557100 4.1808 BFGS: 103 11:13:57 -139.711172 4.2145 BFGS: 104 11:13:57 -139.864314 4.2464 BFGS: 105 11:13:57 -140.016506 4.2771 BFGS: 106 11:13:57 -140.167758 4.3046 BFGS: 107 11:13:57 -140.318170 4.3256 BFGS: 108 11:13:57 -140.467561 4.3504 BFGS: 109 11:13:57 -140.615949 4.3726 BFGS: 110 11:13:58 -140.763300 4.3918 BFGS: 111 11:13:58 -140.909575 4.4077 BFGS: 112 11:13:58 -141.054767 4.4298 BFGS: 113 11:13:58 -141.199056 4.4379 BFGS: 114 11:13:58 -141.342135 4.4414 BFGS: 115 11:13:58 -141.483957 4.4398 BFGS: 116 11:13:58 -141.624485 4.4325 BFGS: 117 11:13:58 -141.764002 4.4367 BFGS: 118 11:13:58 -141.902407 4.4155 BFGS: 119 11:13:59 -142.039654 4.3859 BFGS: 120 11:13:59 -142.175568 4.3473 BFGS: 121 11:13:59 -142.310095 4.2979 BFGS: 122 11:13:59 -142.443549 4.2356 BFGS: 123 11:13:59 -142.576162 4.1583 BFGS: 124 11:13:59 -142.708283 4.0630 BFGS: 125 11:13:59 -142.840433 3.9461 BFGS: 126 11:13:59 -142.973378 3.8039 BFGS: 127 11:14:00 -143.108257 3.6312 BFGS: 128 11:14:00 -143.247341 3.4183 BFGS: 129 11:14:00 -143.391132 3.1450 BFGS: 130 11:14:00 -143.544840 2.7887 BFGS: 131 11:14:00 -143.700881 2.3443 BFGS: 132 11:14:00 -143.842001 2.2795 BFGS: 133 11:14:00 -143.972836 2.0466 BFGS: 134 11:14:00 -144.089372 1.5798 BFGS: 135 11:14:01 -144.177099 0.7434 BFGS: 136 11:14:01 -144.197632 0.3069 BFGS: 137 11:14:01 -144.207142 0.0982 BFGS: 138 11:14:01 -144.208952 0.0556 BFGS: 139 11:14:01 -144.209225 0.0485 BFGS: 140 11:14:01 -144.209523 0.0384 BFGS: 141 11:14:01 -144.210056 0.0398 BFGS: 142 11:14:01 -144.210603 0.0382 BFGS: 143 11:14:02 -144.210948 0.0447 BFGS: 144 11:14:02 -144.211117 0.0447 BFGS: 145 11:14:02 -144.211301 0.0419 BFGS: 146 11:14:02 -144.211683 0.0604 BFGS: 147 11:14:02 -144.212313 0.0729 BFGS: 148 11:14:02 -144.212934 0.0549 BFGS: 149 11:14:02 -144.213193 0.0206 BFGS: 150 11:14:02 -144.213242 0.0050 BFGS: 151 11:14:02 -144.213245 0.0041 BFGS: 152 11:14:03 -144.213246 0.0033 BFGS: 153 11:14:03 -144.213248 0.0013 BFGS: 154 11:14:03 -144.213249 0.0005 BFGS: 155 11:14:03 -144.213249 0.0002 BFGS: 156 11:14:03 -144.213249 0.0002 BFGS: 157 11:14:03 -144.213249 0.0002 BFGS: 158 11:14:03 -144.213249 0.0001 BFGS: 159 11:14:03 -144.213249 0.0002 BFGS: 160 11:14:04 -144.213249 0.0002 BFGS: 161 11:14:04 -144.213249 0.0003 BFGS: 162 11:14:04 -144.213249 0.0004 BFGS: 163 11:14:04 -144.213249 0.0003 BFGS: 164 11:14:04 -144.213249 0.0003 BFGS: 165 11:14:04 -144.213249 0.0004 BFGS: 166 11:14:04 -144.213249 0.0004 BFGS: 167 11:14:04 -144.213249 0.0003 BFGS: 168 11:14:04 -144.213249 0.0001 BFGS: 169 11:14:04 -144.213249 0.0000 BFGS: 170 11:14:05 -144.213249 0.0000 BFGS: 171 11:14:05 -144.213249 0.0000 BFGS: 172 11:14:05 -144.213249 0.0000 BFGS: 173 11:14:05 -144.213249 0.0000 BFGS: 174 11:14:05 -144.213249 0.0000 Minimization converged after 174 steps. Maximum force component: 8.885728485927488e-09 eV/Angstrom Maximum stress component: 9.649349130036007e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 5.82342046e-01] [6.66666663e-01 3.33333337e-01 8.23420459e-02] [3.33333330e-01 6.66666670e-01 7.50706667e-01] [6.66666663e-01 3.33333337e-01 2.50706667e-01] [3.33333330e-01 6.66666670e-01 9.19071288e-01] [6.66666663e-01 3.33333337e-01 4.19071288e-01] [9.99999997e-01 3.33333342e-09 7.06667074e-04] [9.99999997e-01 3.33333342e-09 5.00706667e-01] [9.99999997e-01 3.33333342e-09 1.67022661e-01] [9.99999997e-01 3.33333342e-09 6.67022661e-01] [9.99999997e-01 3.33333342e-09 3.34390673e-01] [9.99999997e-01 3.33333342e-09 8.34390673e-01] [3.33333330e-01 6.66666670e-01 8.13852735e-02] [6.66666663e-01 3.33333337e-01 5.81385274e-01] [3.33333330e-01 6.66666670e-01 2.50706667e-01] [6.66666663e-01 3.33333337e-01 7.50706667e-01] [3.33333330e-01 6.66666670e-01 4.20028061e-01] [6.66666663e-01 3.33333337e-01 9.20028061e-01]] cellpar = Cell([[4.103657584737658, 5.591521782084815e-17, 6.476164119896248e-16], [-2.051828792368829, 3.553871716815505, 5.278668477447797e-15], [3.879582103758185e-15, 4.148557672302224e-14, 16.951628795749055]]) forces = [[-1.22373155e-24 -1.30857416e-23 -5.34703027e-09] [-1.22372723e-24 -1.30857416e-23 -5.34703027e-09] [ 1.34558246e-24 1.43887238e-23 5.87945138e-09] [ 1.34557167e-24 1.43887425e-23 5.87945138e-09] [-2.03361340e-24 -2.17459676e-23 -8.88572849e-09] [-2.03359533e-24 -2.17459840e-23 -8.88572849e-09] [ 1.24494956e-24 1.33126711e-23 5.43976010e-09] [ 1.24494956e-24 1.33126711e-23 5.43976010e-09] [ 2.01282784e-24 2.15237647e-23 8.79493533e-09] [ 2.01282136e-24 2.15237703e-23 8.79493533e-09] [ 1.33879200e-24 1.43160168e-23 5.84973839e-09] [ 1.33878660e-24 1.43160074e-23 5.84973839e-09] [-1.14680528e-24 -1.22631912e-23 -5.01092385e-09] [-1.14681016e-24 -1.22631903e-23 -5.01092385e-09] [-1.51736259e-24 -1.62256564e-23 -6.63004502e-09] [-1.51737325e-24 -1.62256529e-23 -6.63004502e-09] [-2.06331477e-26 -2.20636659e-25 -9.01554475e-11] [-2.06331477e-26 -2.20636659e-25 -9.01554475e-11]] stress = [-9.64934913e-11 -9.64934913e-11 -5.76527235e-11 3.76907395e-25 -5.52013035e-26 -7.18177558e-26] energy per atom = -8.011847186408602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is ABC_hP18_186_3b_3a_3b, while relaxed is ABC_hP18_194_cf_ae_df. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.