element(s): ['Ni', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3561', '0.738534', '0.73816981', '0.30890687', '0.25133375', '0.1057578', '0.39604874', '0.31427782', '0.18679863', '0.64591244', '0.50712891', '0.20712817', '0.85407924', '0.79237792', '0.0063713943'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.1057578 0.39604874] [0.14591244 0.00712891 0.20712817] [0.35407924 0.29237792 0.00637139] [0. 0. 0. ] [0.30890687 0. 0. ] [0.25 0.25133375 0.25 ] [0. 0.31427782 0.18679863]] spacegroup = 64 cell = [[12.3561, 0, 0], [0, 9.1254, 0], [0, 0, 9.1209]] ========================================= Step Time Energy fmax BFGS: 0 11:07:30 -1033.836543 51.658898 BFGS: 1 11:07:30 -1045.511441 50.284677 BFGS: 2 11:07:30 -1054.149333 49.089593 BFGS: 3 11:07:30 -1062.399323 48.083942 BFGS: 4 11:07:30 -1070.553044 47.008473 BFGS: 5 11:07:31 -1078.830479 45.986530 BFGS: 6 11:07:31 -1086.936858 44.911818 BFGS: 7 11:07:31 -1094.993266 43.961669 BFGS: 8 11:07:31 -1103.074253 42.808239 BFGS: 9 11:07:31 -1110.962298 42.017565 BFGS: 10 11:07:31 -1118.971129 40.917504 BFGS: 11 11:07:31 -1126.936219 39.893512 BFGS: 12 11:07:31 -1134.886813 38.918559 BFGS: 13 11:07:31 -1142.886521 37.878357 BFGS: 14 11:07:31 -1150.782826 36.825803 BFGS: 15 11:07:31 -1158.714278 35.842708 BFGS: 16 11:07:32 -1166.469237 34.746212 BFGS: 17 11:07:32 -1174.046829 33.705920 BFGS: 18 11:07:32 -1181.309565 32.846718 BFGS: 19 11:07:32 -1188.191488 32.040464 BFGS: 20 11:07:32 -1194.652606 31.270187 BFGS: 21 11:07:32 -1200.689597 30.526241 BFGS: 22 11:07:32 -1206.336720 29.812639 BFGS: 23 11:07:32 -1211.627649 29.116260 BFGS: 24 11:07:32 -1216.601248 28.437943 BFGS: 25 11:07:32 -1221.296797 27.775575 BFGS: 26 11:07:33 -1225.747670 27.129258 BFGS: 27 11:07:33 -1229.986608 26.495531 BFGS: 28 11:07:33 -1234.031318 25.870694 BFGS: 29 11:07:33 -1237.903549 25.254591 BFGS: 30 11:07:33 -1241.623040 24.648933 BFGS: 31 11:07:33 -1245.200501 24.053467 BFGS: 32 11:07:33 -1248.647786 23.464911 BFGS: 33 11:07:33 -1251.975223 22.886192 BFGS: 34 11:07:34 -1255.189422 22.313064 BFGS: 35 11:07:34 -1258.288517 21.752098 BFGS: 36 11:07:34 -1261.283373 21.196581 BFGS: 37 11:07:34 -1264.180544 20.650252 BFGS: 38 11:07:34 -1266.985727 20.111074 BFGS: 39 11:07:34 -1269.705561 19.578049 BFGS: 40 11:07:35 -1272.344256 19.055047 BFGS: 41 11:07:35 -1274.905646 18.534253 BFGS: 42 11:07:35 -1277.393050 18.018928 BFGS: 43 11:07:35 -1279.809078 17.510142 BFGS: 44 11:07:35 -1282.155199 17.006151 BFGS: 45 11:07:36 -1284.433955 16.509884 BFGS: 46 11:07:36 -1286.648171 16.018752 BFGS: 47 11:07:36 -1288.797393 15.532590 BFGS: 48 11:07:36 -1290.884051 15.052905 BFGS: 49 11:07:36 -1292.909423 14.579505 BFGS: 50 11:07:36 -1294.874531 14.105840 BFGS: 51 11:07:37 -1296.779060 13.639605 BFGS: 52 11:07:37 -1298.624312 13.177837 BFGS: 53 11:07:37 -1300.411572 12.725621 BFGS: 54 11:07:37 -1302.141390 12.272207 BFGS: 55 11:07:37 -1303.813279 11.826497 BFGS: 56 11:07:37 -1305.428827 11.386197 BFGS: 57 11:07:37 -1306.987401 10.948211 BFGS: 58 11:07:38 -1308.489675 10.513897 BFGS: 59 11:07:38 -1309.936114 10.105565 BFGS: 60 11:07:38 -1311.326501 9.710292 BFGS: 61 11:07:38 -1312.661999 9.318220 BFGS: 62 11:07:38 -1313.943070 8.929874 BFGS: 63 11:07:38 -1315.169300 8.544220 BFGS: 64 11:07:38 -1316.341843 8.161626 BFGS: 65 11:07:39 -1317.461246 7.789855 BFGS: 66 11:07:39 -1318.528303 7.415016 BFGS: 67 11:07:39 -1319.543145 7.044278 BFGS: 68 11:07:39 -1320.505410 6.674036 BFGS: 69 11:07:40 -1321.416529 6.313593 BFGS: 70 11:07:40 -1322.278388 5.951594 BFGS: 71 11:07:40 -1323.088193 5.593315 BFGS: 72 11:07:40 -1323.847144 5.234151 BFGS: 73 11:07:40 -1324.555123 4.877783 BFGS: 74 11:07:40 -1325.212405 4.524246 BFGS: 75 11:07:40 -1325.819427 4.174496 BFGS: 76 11:07:41 -1326.375927 3.826770 BFGS: 77 11:07:41 -1326.882766 3.482222 BFGS: 78 11:07:41 -1327.339755 3.141592 BFGS: 79 11:07:41 -1327.747896 2.802160 BFGS: 80 11:07:41 -1328.106873 2.467510 BFGS: 81 11:07:42 -1328.417531 2.132861 BFGS: 82 11:07:42 -1328.679278 1.798165 BFGS: 83 11:07:42 -1328.892156 1.464243 BFGS: 84 11:07:42 -1329.054066 1.135066 BFGS: 85 11:07:42 -1329.165053 0.818705 BFGS: 86 11:07:42 -1329.229084 0.511972 BFGS: 87 11:07:43 -1329.251172 0.223356 BFGS: 88 11:07:43 -1329.252285 0.192938 BFGS: 89 11:07:43 -1329.257044 0.167140 BFGS: 90 11:07:43 -1329.262873 0.168103 BFGS: 91 11:07:43 -1329.268489 0.107468 BFGS: 92 11:07:43 -1329.270407 0.039670 BFGS: 93 11:07:43 -1329.270658 0.015237 BFGS: 94 11:07:43 -1329.270690 0.012877 BFGS: 95 11:07:44 -1329.270715 0.009154 BFGS: 96 11:07:44 -1329.270742 0.007797 BFGS: 97 11:07:44 -1329.270753 0.005949 BFGS: 98 11:07:44 -1329.270756 0.004801 BFGS: 99 11:07:44 -1329.270758 0.004398 BFGS: 100 11:07:44 -1329.270760 0.004107 BFGS: 101 11:07:44 -1329.270763 0.003206 BFGS: 102 11:07:45 -1329.270765 0.002018 BFGS: 103 11:07:45 -1329.270765 0.001593 BFGS: 104 11:07:45 -1329.270766 0.001259 BFGS: 105 11:07:45 -1329.270766 0.000788 BFGS: 106 11:07:45 -1329.270767 0.000316 BFGS: 107 11:07:45 -1329.270767 0.000134 BFGS: 108 11:07:45 -1329.270767 0.000079 BFGS: 109 11:07:45 -1329.270767 0.000035 BFGS: 110 11:07:45 -1329.270767 0.000006 BFGS: 111 11:07:45 -1329.270767 0.000005 BFGS: 112 11:07:45 -1329.270767 0.000003 BFGS: 113 11:07:46 -1329.270767 0.000001 BFGS: 114 11:07:46 -1329.270767 0.000001 BFGS: 115 11:07:46 -1329.270767 0.000000 BFGS: 116 11:07:46 -1329.270767 0.000000 BFGS: 117 11:07:46 -1329.270767 0.000000 BFGS: 118 11:07:46 -1329.270767 0.000000 BFGS: 119 11:07:46 -1329.270767 0.000000 BFGS: 120 11:07:46 -1329.270767 0.000000 BFGS: 121 11:07:46 -1329.270767 0.000000 BFGS: 122 11:07:46 -1329.270767 0.000000 Minimization converged after 122 steps. Maximum force component: 6.515243939371594e-09 eV/Angstrom Maximum stress component: 4.4395111213210086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 8.86560135e-02 4.19030421e-01] [0.00000000e+00 4.11343986e-01 9.19030421e-01] [1.46466130e-35 5.88656014e-01 8.09695792e-02] [0.00000000e+00 9.11343986e-01 5.80969579e-01] [5.00000000e-01 5.88656014e-01 4.19030421e-01] [5.00000000e-01 9.11343986e-01 9.19030421e-01] [5.00000000e-01 8.86560135e-02 8.09695792e-02] [5.00000000e-01 4.11343986e-01 5.80969579e-01] [1.26789799e-01 3.36035512e-02 2.35617929e-01] [8.73210201e-01 4.66396449e-01 7.35617929e-01] [8.73210201e-01 5.33603551e-01 2.64382071e-01] [1.26789799e-01 9.66396449e-01 7.64382071e-01] [6.26789799e-01 5.33603551e-01 2.35617929e-01] [3.73210201e-01 9.66396449e-01 7.35617929e-01] [3.73210201e-01 3.36035512e-02 2.64382071e-01] [6.26789799e-01 4.66396449e-01 7.64382071e-01] [8.73210201e-01 9.66396449e-01 7.64382071e-01] [1.26789799e-01 5.33603551e-01 2.64382071e-01] [1.26789799e-01 4.66396449e-01 7.35617929e-01] [8.73210201e-01 3.36035512e-02 2.35617929e-01] [3.73210201e-01 4.66396449e-01 7.64382071e-01] [6.26789799e-01 3.36035512e-02 2.64382071e-01] [6.26789799e-01 9.66396449e-01 7.35617929e-01] [3.73210201e-01 5.33603551e-01 2.35617929e-01] [3.71416128e-01 2.65007751e-01 1.14978590e-02] [6.28583872e-01 2.34992249e-01 5.11497859e-01] [6.28583872e-01 7.65007751e-01 4.88502141e-01] [3.71416128e-01 7.34992249e-01 9.88502141e-01] [8.71416128e-01 7.65007751e-01 1.14978590e-02] [1.28583872e-01 7.34992249e-01 5.11497859e-01] [1.28583872e-01 2.65007751e-01 4.88502141e-01] [8.71416128e-01 2.34992249e-01 9.88502141e-01] [6.28583872e-01 7.34992249e-01 9.88502141e-01] [3.71416128e-01 7.65007751e-01 4.88502141e-01] [3.71416128e-01 2.34992249e-01 5.11497859e-01] [6.28583872e-01 2.65007751e-01 1.14978590e-02] [1.28583872e-01 2.34992249e-01 9.88502141e-01] [8.71416128e-01 2.65007751e-01 4.88502141e-01] [8.71416128e-01 7.34992249e-01 5.11497859e-01] [1.28583872e-01 7.65007751e-01 1.14978590e-02] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.74416451e-01 0.00000000e+00 1.93477786e-36] [7.25583549e-01 5.00000000e-01 5.00000000e-01] [7.74416451e-01 5.00000000e-01 1.81797026e-36] [2.25583549e-01 0.00000000e+00 5.00000000e-01] [7.25583549e-01 3.96485497e-33 0.00000000e+00] [2.74416451e-01 5.00000000e-01 5.00000000e-01] [2.25583549e-01 5.00000000e-01 0.00000000e+00] [7.74416451e-01 3.57836645e-34 5.00000000e-01] [2.50000000e-01 2.71449809e-01 2.50000000e-01] [7.50000000e-01 2.28550191e-01 7.50000000e-01] [7.50000000e-01 7.71449809e-01 2.50000000e-01] [2.50000000e-01 7.28550191e-01 7.50000000e-01] [7.50000000e-01 7.28550191e-01 7.50000000e-01] [2.50000000e-01 7.71449809e-01 2.50000000e-01] [2.50000000e-01 2.28550191e-01 7.50000000e-01] [7.50000000e-01 2.71449809e-01 2.50000000e-01] [0.00000000e+00 2.97651194e-01 2.14719995e-01] [0.00000000e+00 2.02348806e-01 7.14719995e-01] [2.78083622e-37 7.97651194e-01 2.85280005e-01] [5.59910976e-37 7.02348806e-01 7.85280005e-01] [5.00000000e-01 7.97651194e-01 2.14719995e-01] [5.00000000e-01 7.02348806e-01 7.14719995e-01] [5.00000000e-01 2.97651194e-01 2.85280005e-01] [5.00000000e-01 2.02348806e-01 7.85280005e-01]] cellpar = Cell([[12.971156907174159, 3.054958109677861e-37, 0.0], [1.6566735358704814e-36, 9.680635897965782, 0.0], [0.0, 0.0, 9.690955850295618]]) forces = [[-6.31740998e-46 -3.69152670e-09 -2.92216168e-09] [ 6.31740998e-46 3.69152670e-09 -2.92216168e-09] [-6.31740998e-46 -3.69152670e-09 2.92216168e-09] [ 6.31740998e-46 3.69152670e-09 2.92216168e-09] [-6.31740998e-46 -3.69152670e-09 -2.92216168e-09] [ 6.31740998e-46 3.69152670e-09 -2.92216168e-09] [-6.31740998e-46 -3.69152670e-09 2.92216168e-09] [ 6.31740998e-46 3.69152670e-09 2.92216168e-09] [-3.33375494e-09 2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 -2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 2.16641449e-10 8.07187494e-10] [-3.33375494e-09 -2.16641449e-10 8.07187494e-10] [-3.33375494e-09 2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 -2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 2.16641449e-10 8.07187494e-10] [-3.33375494e-09 -2.16641449e-10 8.07187494e-10] [ 3.33375494e-09 -2.16641449e-10 8.07187494e-10] [-3.33375494e-09 2.16641449e-10 8.07187494e-10] [-3.33375494e-09 -2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 -2.16641449e-10 8.07187494e-10] [-3.33375494e-09 2.16641449e-10 8.07187494e-10] [-3.33375494e-09 -2.16641449e-10 -8.07187494e-10] [ 3.33375494e-09 2.16641449e-10 -8.07187494e-10] [ 6.51524394e-09 2.10990171e-10 1.21785070e-09] [-6.51524394e-09 -2.10990171e-10 1.21785070e-09] [-6.51524394e-09 2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 -2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 2.10990171e-10 1.21785070e-09] [-6.51524394e-09 -2.10990171e-10 1.21785070e-09] [-6.51524394e-09 2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 -2.10990171e-10 -1.21785070e-09] [-6.51524394e-09 -2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 -2.10990171e-10 1.21785070e-09] [-6.51524394e-09 2.10990171e-10 1.21785070e-09] [-6.51524394e-09 -2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 2.10990171e-10 -1.21785070e-09] [ 6.51524394e-09 -2.10990171e-10 1.21785070e-09] [-6.51524394e-09 2.10990171e-10 1.21785070e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.73694527e-09 -1.90916880e-30 4.77801013e-31] [-3.73694527e-09 -8.80122825e-47 0.00000000e+00] [ 3.73694527e-09 -9.54584400e-31 0.00000000e+00] [-3.73694527e-09 -8.80122825e-47 9.55602026e-31] [-3.73694527e-09 -8.80122825e-47 -4.77801013e-31] [ 3.73694527e-09 -1.90916880e-30 0.00000000e+00] [-3.73694527e-09 -9.54584400e-31 0.00000000e+00] [ 3.73694527e-09 -1.90916880e-30 -9.55602026e-31] [ 8.18595086e-29 5.36297382e-09 1.52896324e-29] [-8.18595086e-29 -5.36297382e-09 -3.82240810e-30] [ 9.17780287e-46 5.36297382e-09 -7.64481620e-30] [-2.04648772e-29 -5.36297382e-09 0.00000000e+00] [-2.55810964e-30 -5.36297382e-09 -9.62321102e-30] [-8.18595086e-29 5.36297382e-09 -3.82240810e-30] [ 2.04648772e-29 -5.36297382e-09 0.00000000e+00] [-9.72081665e-29 5.36297382e-09 1.52896324e-29] [ 6.84622512e-46 4.00053548e-09 1.90530600e-09] [-6.84622512e-46 -4.00053548e-09 1.90530600e-09] [ 6.84622512e-46 4.00053548e-09 -1.90530600e-09] [-6.84622512e-46 -4.00053548e-09 -1.90530600e-09] [ 6.84622512e-46 4.00053548e-09 1.90530600e-09] [-6.84622512e-46 -4.00053548e-09 1.90530600e-09] [ 6.84622512e-46 4.00053548e-09 -1.90530600e-09] [-6.84622512e-46 -4.00053548e-09 -1.90530600e-09]] stress = [-3.47452524e-11 4.43951112e-11 3.51106942e-12 0.00000000e+00 0.00000000e+00 -6.28228790e-33] energy per atom = -19.54809950880586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0