element(s): ['Ca'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4277', '0.87422755', '0.169563'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0.169563 0.669563 0. ]] spacegroup = 140 cell = [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]] ========================================= Step Time Energy fmax BFGS: 0 17:22:46 -66.335602 4.2007 BFGS: 1 17:22:46 -65.958177 4.3308 BFGS: 2 17:22:46 -65.582254 3.9677 BFGS: 3 17:22:46 -65.213117 3.8569 BFGS: 4 17:22:46 -64.847748 3.7498 BFGS: 5 17:22:46 -64.486550 3.6459 BFGS: 6 17:22:46 -64.129019 3.5456 BFGS: 7 17:22:46 -63.775368 3.4484 BFGS: 8 17:22:46 -63.425501 3.3542 BFGS: 9 17:22:46 -63.079845 3.4890 BFGS: 10 17:22:46 -62.735786 3.3975 BFGS: 11 17:22:46 -62.395014 3.1425 BFGS: 12 17:22:46 -62.059299 2.8827 BFGS: 13 17:22:46 -61.729088 2.8033 BFGS: 14 17:22:46 -61.402271 2.7264 BFGS: 15 17:22:46 -61.079075 2.7417 BFGS: 16 17:22:46 -60.758309 2.6687 BFGS: 17 17:22:46 -60.440832 2.5090 BFGS: 18 17:22:46 -60.127520 2.4408 BFGS: 19 17:22:46 -59.817474 2.3747 BFGS: 20 17:22:46 -59.510635 2.3105 BFGS: 21 17:22:46 -59.206976 2.2482 BFGS: 22 17:22:46 -58.906417 2.1878 BFGS: 23 17:22:46 -58.608949 2.1290 BFGS: 24 17:22:46 -58.314493 2.1571 BFGS: 25 17:22:46 -58.022320 2.1011 BFGS: 26 17:22:46 -57.733153 1.9625 BFGS: 27 17:22:46 -57.447616 1.9102 BFGS: 28 17:22:46 -57.164937 1.8594 BFGS: 29 17:22:46 -56.885209 1.8707 BFGS: 30 17:22:46 -56.608037 1.8433 BFGS: 31 17:22:46 -56.332953 1.7148 BFGS: 32 17:22:46 -56.061375 1.6694 BFGS: 33 17:22:46 -55.792680 1.6836 BFGS: 34 17:22:46 -55.525723 1.5822 BFGS: 35 17:22:46 -55.262091 1.5404 BFGS: 36 17:22:46 -55.000990 1.5781 BFGS: 37 17:22:46 -54.741868 1.4601 BFGS: 38 17:22:46 -54.485908 1.4216 BFGS: 39 17:22:46 -54.232322 1.3559 BFGS: 40 17:22:46 -53.981511 1.3196 BFGS: 41 17:22:46 -53.733093 1.2842 BFGS: 42 17:22:46 -53.487042 1.2498 BFGS: 43 17:22:46 -53.243312 1.2163 BFGS: 44 17:22:46 -53.001889 1.1836 BFGS: 45 17:22:46 -52.762723 1.1518 BFGS: 46 17:22:46 -52.525799 1.1208 BFGS: 47 17:22:46 -52.291074 1.0907 BFGS: 48 17:22:46 -52.058535 1.0612 BFGS: 49 17:22:46 -51.828146 1.0326 BFGS: 50 17:22:46 -51.599874 1.0047 BFGS: 51 17:22:46 -51.373691 0.9774 BFGS: 52 17:22:46 -51.149576 0.9509 BFGS: 53 17:22:46 -50.927600 0.9249 BFGS: 54 17:22:46 -50.707938 0.8990 BFGS: 55 17:22:46 -50.490173 0.7914 BFGS: 56 17:22:46 -50.274975 0.7682 BFGS: 57 17:22:46 -50.061715 0.7456 BFGS: 58 17:22:46 -49.850362 0.7235 BFGS: 59 17:22:46 -49.640904 0.7020 BFGS: 60 17:22:46 -49.433310 0.6810 BFGS: 61 17:22:46 -49.227712 0.6605 BFGS: 62 17:22:46 -49.023770 0.6406 BFGS: 63 17:22:46 -48.821778 0.6211 BFGS: 64 17:22:46 -48.621404 0.6021 BFGS: 65 17:22:46 -48.422940 0.5835 BFGS: 66 17:22:46 -48.226036 0.5654 BFGS: 67 17:22:46 -48.030841 0.5478 BFGS: 68 17:22:47 -47.837337 0.5306 BFGS: 69 17:22:47 -47.645498 0.5138 BFGS: 70 17:22:47 -47.455308 0.4974 BFGS: 71 17:22:47 -47.266745 0.4815 BFGS: 72 17:22:47 -47.079795 0.4658 BFGS: 73 17:22:47 -46.894429 0.4506 BFGS: 74 17:22:47 -46.710639 0.4357 BFGS: 75 17:22:47 -46.528402 0.4212 BFGS: 76 17:22:47 -46.347698 0.4070 BFGS: 77 17:22:47 -46.168512 0.3932 BFGS: 78 17:22:47 -45.990828 0.3796 BFGS: 79 17:22:47 -45.814630 0.3664 BFGS: 80 17:22:47 -45.639895 0.3535 BFGS: 81 17:22:47 -45.466614 0.3409 BFGS: 82 17:22:47 -45.294769 0.3286 BFGS: 83 17:22:47 -45.124520 0.2834 BFGS: 84 17:22:47 -44.956077 0.3048 BFGS: 85 17:22:47 -44.789238 0.2603 BFGS: 86 17:22:47 -44.624378 0.2491 BFGS: 87 17:22:47 -44.460978 0.2380 BFGS: 88 17:22:47 -44.298838 0.2273 BFGS: 89 17:22:47 -44.138043 0.2169 BFGS: 90 17:22:47 -43.978594 0.2067 BFGS: 91 17:22:47 -43.820469 0.1967 BFGS: 92 17:22:47 -43.663669 0.1869 BFGS: 93 17:22:47 -43.508174 0.1774 BFGS: 94 17:22:47 -43.353992 0.1680 BFGS: 95 17:22:47 -43.201101 0.1589 BFGS: 96 17:22:47 -43.049512 0.1500 BFGS: 97 17:22:47 -42.899208 0.1412 BFGS: 98 17:22:47 -42.750200 0.1327 BFGS: 99 17:22:47 -42.602480 0.1243 BFGS: 100 17:22:47 -42.456064 0.1161 BFGS: 101 17:22:47 -42.310948 0.1081 BFGS: 102 17:22:47 -42.167216 0.1002 BFGS: 103 17:22:47 -42.024767 0.0925 BFGS: 104 17:22:47 -41.883702 0.0849 BFGS: 105 17:22:47 -41.744065 0.0775 BFGS: 106 17:22:47 -41.605946 0.0702 BFGS: 107 17:22:47 -41.469475 0.0630 BFGS: 108 17:22:47 -41.334913 0.0559 BFGS: 109 17:22:47 -41.202840 0.0489 BFGS: 110 17:22:47 -41.113614 0.0439 BFGS: 111 17:22:47 -41.064103 0.0407 BFGS: 112 17:22:47 -40.959982 0.0349 BFGS: 113 17:22:47 -40.882378 0.0351 BFGS: 114 17:22:47 -40.887950 0.0301 BFGS: 115 17:22:47 -41.023178 0.0220 BFGS: 116 17:22:47 -41.171587 0.0190 BFGS: 117 17:22:47 -41.214488 0.0218 BFGS: 118 17:22:47 -41.225584 0.0227 BFGS: 119 17:22:47 -41.246373 0.0242 BFGS: 120 17:22:47 -41.275592 0.0256 BFGS: 121 17:22:47 -41.317776 0.0262 BFGS: 122 17:22:47 -41.358255 0.0231 BFGS: 123 17:22:47 -41.360136 0.0155 BFGS: 124 17:22:47 -41.329121 0.0076 BFGS: 125 17:22:47 -41.280958 0.0014 BFGS: 126 17:22:47 -41.269972 0.0003 BFGS: 127 17:22:47 -41.268317 0.0000 BFGS: 128 17:22:47 -41.268442 0.0000 BFGS: 129 17:22:47 -41.268461 0.0000 BFGS: 130 17:22:47 -41.268462 0.0000 BFGS: 131 17:22:47 -41.268464 0.0000 BFGS: 132 17:22:47 -41.268462 0.0000 Minimization converged after 132 steps. Maximum force component: 3.4493348149031506e-09 eV/Angstrom Maximum stress component: 7.131530691672897e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.89676255e-01 6.89676255e-01 3.32673560e-33] [8.10323745e-01 3.10323745e-01 0.00000000e+00] [3.10323745e-01 1.89676255e-01 1.80198178e-33] [6.89676255e-01 8.10323745e-01 0.00000000e+00] [8.10323745e-01 6.89676255e-01 5.00000000e-01] [1.89676255e-01 3.10323745e-01 5.00000000e-01] [6.89676255e-01 1.89676255e-01 5.00000000e-01] [3.10323745e-01 8.10323745e-01 5.00000000e-01]] cellpar = Cell([[11.656963598903047, 4.747553278435604e-36, 1.646718229960756e-31], [3.648866719405788e-36, 11.656963598903044, 5.141048663556566e-17], [1.1280644239314416e-33, 4.77837497231831e-17, 11.115357343100387]]) forces = [[ 3.44933481e-09 3.44933481e-09 1.52125363e-26] [-3.44933481e-09 -3.44933481e-09 -1.52125363e-26] [-3.44933481e-09 3.44933481e-09 1.52125363e-26] [ 3.44933481e-09 -3.44933481e-09 -1.52125363e-26] [-3.44933481e-09 3.44933481e-09 1.52125363e-26] [ 3.44933481e-09 -3.44933481e-09 -1.52125363e-26] [ 3.44933481e-09 3.44933481e-09 1.52125363e-26] [-3.44933481e-09 -3.44933481e-09 -1.52125363e-26]] stress = [ 7.13153069e-11 7.13153069e-11 -2.30842703e-11 -3.26688743e-27 -2.97277208e-36 -7.44779745e-52] energy per atom = -5.158557772034718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0