element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:27:11 -14.770318 0.365034 BFGS: 1 17:27:11 -14.773267 0.366816 BFGS: 2 17:27:11 -14.798890 0.401905 BFGS: 3 17:27:11 -14.822596 0.473184 BFGS: 4 17:27:11 -14.847409 0.582342 BFGS: 5 17:27:11 -14.875901 0.724777 BFGS: 6 17:27:11 -14.910483 0.894392 BFGS: 7 17:27:11 -14.953220 1.084157 BFGS: 8 17:27:11 -15.005676 1.286563 BFGS: 9 17:27:11 -15.068831 1.493870 BFGS: 10 17:27:11 -15.143065 1.698236 BFGS: 11 17:27:11 -15.228182 1.891846 BFGS: 12 17:27:11 -16.567521 0.349317 BFGS: 13 17:27:12 -16.574910 0.398925 BFGS: 14 17:27:12 -16.600864 0.539286 BFGS: 15 17:27:12 -16.630301 0.655451 BFGS: 16 17:27:12 -16.662051 0.745445 BFGS: 17 17:27:12 -16.694911 0.809163 BFGS: 18 17:27:12 -16.728261 0.845096 BFGS: 19 17:27:12 -16.796788 0.516260 BFGS: 20 17:27:12 -16.813913 0.516937 BFGS: 21 17:27:12 -16.834094 0.516629 BFGS: 22 17:27:12 -16.854294 0.515435 BFGS: 23 17:27:12 -16.874477 0.513538 BFGS: 24 17:27:12 -16.894612 0.511093 BFGS: 25 17:27:12 -16.914673 0.508239 BFGS: 26 17:27:12 -16.934640 0.505100 BFGS: 27 17:27:12 -16.954497 0.501798 BFGS: 28 17:27:12 -16.974235 0.498445 BFGS: 29 17:27:13 -16.993848 0.495155 BFGS: 30 17:27:13 -17.013336 0.492039 BFGS: 31 17:27:13 -17.032706 0.489208 BFGS: 32 17:27:13 -17.051968 0.486776 BFGS: 33 17:27:13 -17.071139 0.484854 BFGS: 34 17:27:13 -17.090244 0.483550 BFGS: 35 17:27:13 -17.109310 0.482985 BFGS: 36 17:27:13 -17.128388 0.483192 BFGS: 37 17:27:13 -17.147537 0.484207 BFGS: 38 17:27:13 -17.166814 0.486068 BFGS: 39 17:27:13 -17.186282 0.488814 BFGS: 40 17:27:13 -17.206006 0.492486 BFGS: 41 17:27:13 -17.226053 0.497128 BFGS: 42 17:27:13 -17.246491 0.502780 BFGS: 43 17:27:13 -17.267390 0.509484 BFGS: 44 17:27:13 -17.288824 0.517280 BFGS: 45 17:27:13 -17.310865 0.526203 BFGS: 46 17:27:13 -17.333587 0.536281 BFGS: 47 17:27:13 -17.357067 0.547535 BFGS: 48 17:27:13 -17.381380 0.559975 BFGS: 49 17:27:13 -17.406603 0.573595 BFGS: 50 17:27:13 -17.432811 0.588369 BFGS: 51 17:27:13 -17.460077 0.604248 BFGS: 52 17:27:13 -17.488471 0.621154 BFGS: 53 17:27:13 -17.518059 0.638974 BFGS: 54 17:27:13 -17.548895 0.657557 BFGS: 55 17:27:13 -17.581027 0.676708 BFGS: 56 17:27:13 -17.614483 0.696182 BFGS: 57 17:27:13 -17.649277 0.715686 BFGS: 58 17:27:13 -17.685400 0.734875 BFGS: 59 17:27:13 -17.722816 0.753355 BFGS: 60 17:27:13 -17.761460 0.770687 BFGS: 61 17:27:13 -17.801234 0.786396 BFGS: 62 17:27:13 -17.842009 0.799982 BFGS: 63 17:27:13 -17.883616 0.810935 BFGS: 64 17:27:13 -17.925854 0.818752 BFGS: 65 17:27:13 -17.968490 0.822957 BFGS: 66 17:27:13 -18.011263 0.823123 BFGS: 67 17:27:13 -18.053888 0.818889 BFGS: 68 17:27:13 -18.096060 0.809903 BFGS: 69 17:27:13 -18.137471 0.795928 BFGS: 70 17:27:14 -18.177812 0.776844 BFGS: 71 17:27:14 -18.216786 0.752656 BFGS: 72 17:27:14 -18.254117 0.723480 BFGS: 73 17:27:14 -18.289551 0.689546 BFGS: 74 17:27:14 -18.322868 0.651172 BFGS: 75 17:27:14 -18.353878 0.608758 BFGS: 76 17:27:14 -18.382431 0.562758 BFGS: 77 17:27:14 -18.408406 0.513669 BFGS: 78 17:27:14 -18.431717 0.462003 BFGS: 79 17:27:14 -18.452309 0.408274 BFGS: 80 17:27:14 -18.470148 0.352978 BFGS: 81 17:27:14 -18.485226 0.296581 BFGS: 82 17:27:14 -18.497551 0.239499 BFGS: 83 17:27:14 -18.507145 0.182088 BFGS: 84 17:27:14 -18.514040 0.124605 BFGS: 85 17:27:14 -18.518275 0.067140 BFGS: 86 17:27:14 -18.519885 0.036478 BFGS: 87 17:27:14 -18.519937 0.026371 BFGS: 88 17:27:14 -18.519987 0.008518 BFGS: 89 17:27:14 -18.519998 0.001443 BFGS: 90 17:27:14 -18.520000 0.000319 BFGS: 91 17:27:14 -18.520000 0.000051 BFGS: 92 17:27:14 -18.520000 0.000002 BFGS: 93 17:27:14 -18.520000 0.000000 BFGS: 94 17:27:14 -18.520000 0.000000 Minimization converged after 94 steps. Maximum force component: 1.8943051122511046e-31 eV/Angstrom Maximum stress component: 2.2707419930110717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[2.28794218e-33 0.00000000e+00 1.84451739e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.61421484e-33 7.50000000e-01]] cellpar = Cell([[3.8421072200968256, -1.2764266228328956e-36, -1.768193738917943e-37], [-3.9763988562396255e-36, 3.842107220096826, -1.07049987237042e-17], [-6.470728250554557e-36, -1.9057988387265335e-17, 5.433560138643084]]) forces = [[ 9.47152556e-32 -9.47152556e-32 2.63898593e-49] [-4.73576278e-32 4.73576278e-32 8.37172494e-33] [ 9.47152556e-32 1.89430511e-31 -5.27797186e-49] [ 9.47152556e-32 -4.73576278e-32 1.31949297e-49]] stress = [-9.13010110e-12 -9.13010110e-12 -2.27074199e-11 4.87580957e-27 1.47606849e-34 -2.31756401e-50] energy per atom = -4.6299999275574475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI4_141_a, while relaxed is A_cF8_227_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.