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 18:57:04 -102.192174 7.748317 BFGS: 1 18:57:04 -103.191802 7.685765 BFGS: 2 18:57:04 -104.182448 7.614206 BFGS: 3 18:57:04 -105.165185 7.533639 BFGS: 4 18:57:04 -106.140651 7.442820 BFGS: 5 18:57:04 -107.109296 7.341633 BFGS: 6 18:57:04 -108.071355 7.229524 BFGS: 7 18:57:04 -109.026952 7.108192 BFGS: 8 18:57:04 -109.976220 6.974761 BFGS: 9 18:57:04 -110.918944 6.830064 BFGS: 10 18:57:04 -111.854932 6.667971 BFGS: 11 18:57:04 -112.783750 6.491460 BFGS: 12 18:57:04 -113.706066 6.309190 BFGS: 13 18:57:04 -114.585203 6.110700 BFGS: 14 18:57:04 -115.418746 5.905610 BFGS: 15 18:57:04 -116.208338 5.695805 BFGS: 16 18:57:04 -116.955892 5.617275 BFGS: 17 18:57:04 -117.663617 5.619722 BFGS: 18 18:57:04 -118.333534 5.619828 BFGS: 19 18:57:04 -118.967752 5.616435 BFGS: 20 18:57:04 -119.568547 5.608209 BFGS: 21 18:57:04 -120.138348 5.597523 BFGS: 22 18:57:04 -120.679672 5.583937 BFGS: 23 18:57:04 -121.194531 5.570293 BFGS: 24 18:57:04 -121.686565 5.557873 BFGS: 25 18:57:04 -122.155325 5.543287 BFGS: 26 18:57:04 -122.603200 5.524091 BFGS: 27 18:57:04 -123.032052 5.501715 BFGS: 28 18:57:04 -123.442715 5.475156 BFGS: 29 18:57:04 -123.836588 5.449184 BFGS: 30 18:57:04 -124.215013 5.418693 BFGS: 31 18:57:04 -124.579050 5.385357 BFGS: 32 18:57:04 -124.929786 5.350249 BFGS: 33 18:57:04 -125.268223 5.313465 BFGS: 34 18:57:04 -125.595470 5.288096 BFGS: 35 18:57:04 -125.912728 5.255093 BFGS: 36 18:57:04 -126.221058 5.227329 BFGS: 37 18:57:04 -126.520505 5.188041 BFGS: 38 18:57:04 -126.811594 5.144982 BFGS: 39 18:57:04 -127.094863 5.100852 BFGS: 40 18:57:04 -127.370858 5.055751 BFGS: 41 18:57:04 -127.640089 5.009777 BFGS: 42 18:57:04 -127.903029 4.963022 BFGS: 43 18:57:04 -128.160215 4.917763 BFGS: 44 18:57:04 -128.412015 4.876190 BFGS: 45 18:57:04 -128.659316 4.836425 BFGS: 46 18:57:05 -128.902335 4.790202 BFGS: 47 18:57:05 -129.141282 4.744662 BFGS: 48 18:57:05 -129.376288 4.696073 BFGS: 49 18:57:05 -129.607643 4.648309 BFGS: 50 18:57:05 -129.835600 4.598095 BFGS: 51 18:57:05 -130.060390 4.547633 BFGS: 52 18:57:05 -130.282272 4.497323 BFGS: 53 18:57:05 -130.501479 4.446401 BFGS: 54 18:57:05 -130.718235 4.395640 BFGS: 55 18:57:05 -130.932799 4.346676 BFGS: 56 18:57:05 -131.145431 4.305568 BFGS: 57 18:57:05 -131.356468 4.253689 BFGS: 58 18:57:05 -131.566129 4.212950 BFGS: 59 18:57:05 -131.774221 4.161690 BFGS: 60 18:57:05 -131.980799 4.110056 BFGS: 61 18:57:05 -132.185987 4.061395 BFGS: 62 18:57:05 -132.390054 4.014806 BFGS: 63 18:57:05 -132.593070 3.960711 BFGS: 64 18:57:05 -132.795229 3.917740 BFGS: 65 18:57:05 -132.996745 3.873515 BFGS: 66 18:57:05 -133.197192 3.818287 BFGS: 67 18:57:05 -133.396455 3.761897 BFGS: 68 18:57:06 -133.594534 3.704726 BFGS: 69 18:57:06 -133.791424 3.646743 BFGS: 70 18:57:06 -133.987115 3.587918 BFGS: 71 18:57:07 -134.181593 3.529599 BFGS: 72 18:57:07 -134.374985 3.473041 BFGS: 73 18:57:07 -134.567142 3.413594 BFGS: 74 18:57:07 -134.758143 3.357289 BFGS: 75 18:57:07 -134.947962 3.294102 BFGS: 76 18:57:07 -135.136403 3.230023 BFGS: 77 18:57:07 -135.323534 3.175276 BFGS: 78 18:57:07 -135.509476 3.109507 BFGS: 79 18:57:07 -135.693937 3.056422 BFGS: 80 18:57:07 -135.876888 3.120010 BFGS: 81 18:57:07 -136.058307 3.181940 BFGS: 82 18:57:07 -136.238775 3.240604 BFGS: 83 18:57:07 -136.417644 3.299867 BFGS: 84 18:57:07 -136.594947 3.357607 BFGS: 85 18:57:07 -136.770687 3.413880 BFGS: 86 18:57:07 -136.944873 3.468738 BFGS: 87 18:57:07 -137.117524 3.522231 BFGS: 88 18:57:07 -137.288861 3.572535 BFGS: 89 18:57:07 -137.458903 3.622787 BFGS: 90 18:57:07 -137.627503 3.672916 BFGS: 91 18:57:08 -137.794702 3.721837 BFGS: 92 18:57:08 -137.960546 3.769577 BFGS: 93 18:57:08 -138.125120 3.815822 BFGS: 94 18:57:08 -138.288427 3.861290 BFGS: 95 18:57:08 -138.450908 3.903398 BFGS: 96 18:57:08 -138.612092 3.946965 BFGS: 97 18:57:08 -138.772162 3.989349 BFGS: 98 18:57:08 -138.931159 4.030516 BFGS: 99 18:57:08 -139.089121 4.070419 BFGS: 100 18:57:08 -139.246080 4.109000 BFGS: 101 18:57:08 -139.402062 4.146186 BFGS: 102 18:57:08 -139.557100 4.180820 BFGS: 103 18:57:08 -139.711172 4.214451 BFGS: 104 18:57:08 -139.864314 4.246395 BFGS: 105 18:57:08 -140.016506 4.277064 BFGS: 106 18:57:09 -140.167758 4.304643 BFGS: 107 18:57:09 -140.318170 4.325634 BFGS: 108 18:57:09 -140.467561 4.350449 BFGS: 109 18:57:09 -140.615949 4.372590 BFGS: 110 18:57:09 -140.763300 4.391772 BFGS: 111 18:57:09 -140.909575 4.407674 BFGS: 112 18:57:09 -141.054767 4.429803 BFGS: 113 18:57:09 -141.199056 4.437867 BFGS: 114 18:57:09 -141.342135 4.441390 BFGS: 115 18:57:09 -141.483957 4.439810 BFGS: 116 18:57:09 -141.624485 4.432479 BFGS: 117 18:57:09 -141.764002 4.436662 BFGS: 118 18:57:09 -141.902407 4.415536 BFGS: 119 18:57:09 -142.039654 4.385899 BFGS: 120 18:57:09 -142.175568 4.347253 BFGS: 121 18:57:10 -142.310095 4.297895 BFGS: 122 18:57:10 -142.443549 4.235644 BFGS: 123 18:57:10 -142.576162 4.158270 BFGS: 124 18:57:10 -142.708283 4.062957 BFGS: 125 18:57:10 -142.840433 3.946072 BFGS: 126 18:57:10 -142.973378 3.803879 BFGS: 127 18:57:10 -143.108257 3.631188 BFGS: 128 18:57:10 -143.247341 3.418296 BFGS: 129 18:57:11 -143.391132 3.145014 BFGS: 130 18:57:11 -143.544840 2.788685 BFGS: 131 18:57:11 -143.700881 2.344322 BFGS: 132 18:57:11 -143.842001 2.279539 BFGS: 133 18:57:11 -143.972836 2.046617 BFGS: 134 18:57:11 -144.089372 1.579770 BFGS: 135 18:57:12 -144.177099 0.743436 BFGS: 136 18:57:12 -144.197632 0.306946 BFGS: 137 18:57:12 -144.207142 0.098169 BFGS: 138 18:57:12 -144.208952 0.055590 BFGS: 139 18:57:12 -144.209225 0.048533 BFGS: 140 18:57:12 -144.209523 0.038405 BFGS: 141 18:57:12 -144.210056 0.039834 BFGS: 142 18:57:12 -144.210603 0.038207 BFGS: 143 18:57:13 -144.210948 0.044691 BFGS: 144 18:57:13 -144.211117 0.044708 BFGS: 145 18:57:13 -144.211301 0.041885 BFGS: 146 18:57:13 -144.211683 0.060385 BFGS: 147 18:57:13 -144.212313 0.072932 BFGS: 148 18:57:13 -144.212934 0.054879 BFGS: 149 18:57:13 -144.213193 0.020579 BFGS: 150 18:57:14 -144.213242 0.005008 BFGS: 151 18:57:14 -144.213245 0.004086 BFGS: 152 18:57:14 -144.213246 0.003320 BFGS: 153 18:57:14 -144.213248 0.001269 BFGS: 154 18:57:14 -144.213249 0.000511 BFGS: 155 18:57:14 -144.213249 0.000223 BFGS: 156 18:57:15 -144.213249 0.000172 BFGS: 157 18:57:15 -144.213249 0.000153 BFGS: 158 18:57:15 -144.213249 0.000129 BFGS: 159 18:57:15 -144.213249 0.000194 BFGS: 160 18:57:15 -144.213249 0.000245 BFGS: 161 18:57:15 -144.213249 0.000308 BFGS: 162 18:57:15 -144.213249 0.000370 BFGS: 163 18:57:15 -144.213249 0.000349 BFGS: 164 18:57:16 -144.213249 0.000300 BFGS: 165 18:57:16 -144.213249 0.000402 BFGS: 166 18:57:16 -144.213249 0.000412 BFGS: 167 18:57:16 -144.213249 0.000267 BFGS: 168 18:57:16 -144.213249 0.000095 BFGS: 169 18:57:16 -144.213249 0.000032 BFGS: 170 18:57:16 -144.213249 0.000012 BFGS: 171 18:57:17 -144.213249 0.000003 BFGS: 172 18:57:17 -144.213249 0.000001 BFGS: 173 18:57:17 -144.213249 0.000000 BFGS: 174 18:57:17 -144.213249 0.000000 Minimization converged after 174 steps. Maximum force component: 8.885729326499264e-09 eV/Angstrom Maximum stress component: 9.648819089430103e-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([[4.103657584737663, 7.220088557564188e-17, -4.974967084049264e-16], [-2.0518287923688314, 3.5538717168155043, -4.927139403318671e-15], [-3.239447754910582e-15, -3.862527925278187e-14, 16.95162879574906]]) forces = [[ 1.02180420e-24 1.21834763e-23 -5.34700869e-09] [ 1.02181661e-24 1.21834660e-23 -5.34700869e-09] [-1.12356622e-24 -1.33966871e-23 5.87946025e-09] [-1.12355887e-24 -1.33966942e-23 5.87946025e-09] [ 1.69807568e-24 2.02466399e-23 -8.88572933e-09] [ 1.69804547e-24 2.02466660e-23 -8.88572933e-09] [-1.03953953e-24 -1.23948020e-23 5.43975897e-09] [-1.03952658e-24 -1.23948095e-23 5.43975897e-09] [-1.68069327e-24 -2.00398752e-23 8.79497259e-09] [-1.68072780e-24 -2.00398528e-23 8.79497259e-09] [-1.11787248e-24 -1.33286954e-23 5.84962047e-09] [-1.11784659e-24 -1.33287104e-23 5.84962047e-09] [ 9.57585374e-25 1.14176729e-23 -5.01091999e-09] [ 9.57582676e-25 1.14176738e-23 -5.01091999e-09] [ 1.26699424e-24 1.51068978e-23 -6.63002390e-09] [ 1.26699451e-24 1.51068974e-23 -6.63002390e-09] [ 1.72241918e-26 2.05378659e-25 -9.01320618e-11] [ 1.72306662e-26 2.05374921e-25 -9.01320618e-11]] stress = [-9.64881909e-11 -9.64881909e-11 -5.76497386e-11 -3.41453833e-25 3.97632573e-26 9.97139518e-27] energy per atom = -8.011847186408609 =============================================== 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.