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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 17:24:55 -0.006731 1.119297 BFGS: 1 17:24:55 -0.091800 4.140570 BFGS: 2 17:24:55 -0.365977 8.200121 BFGS: 3 17:24:55 -1.435419 15.373162 BFGS: 4 17:24:55 -3.279985 20.439144 BFGS: 5 17:24:55 -5.428906 21.313244 BFGS: 6 17:24:55 -7.458103 18.201117 BFGS: 7 17:24:55 -9.018294 12.340364 BFGS: 8 17:24:55 -9.917611 5.493418 BFGS: 9 17:24:55 -10.151810 0.443305 BFGS: 10 17:24:55 -10.155404 0.355631 BFGS: 11 17:24:55 -10.159268 0.412010 BFGS: 12 17:24:55 -10.170535 0.793504 BFGS: 13 17:24:55 -10.183047 1.109476 BFGS: 14 17:24:55 -10.196491 1.315848 BFGS: 15 17:24:55 -10.210669 1.468683 BFGS: 16 17:24:55 -10.225347 1.591747 BFGS: 17 17:24:55 -10.240265 1.699262 BFGS: 18 17:24:55 -10.255601 1.789517 BFGS: 19 17:24:55 -10.271456 1.862749 BFGS: 20 17:24:55 -10.287882 1.919982 BFGS: 21 17:24:55 -10.304891 1.962577 BFGS: 22 17:24:55 -10.322470 1.992016 BFGS: 23 17:24:55 -10.340586 2.009762 BFGS: 24 17:24:55 -10.359195 2.017196 BFGS: 25 17:24:55 -10.378245 2.015582 BFGS: 26 17:24:56 -10.397685 2.006056 BFGS: 27 17:24:56 -10.417458 1.989631 BFGS: 28 17:24:56 -10.437514 1.967208 BFGS: 29 17:24:56 -10.457802 1.939587 BFGS: 30 17:24:56 -10.478272 1.907484 BFGS: 31 17:24:56 -10.498881 1.871542 BFGS: 32 17:24:56 -10.519585 1.832348 BFGS: 33 17:24:56 -10.540343 1.790443 BFGS: 34 17:24:56 -10.561118 1.746342 BFGS: 35 17:24:56 -10.581874 1.700543 BFGS: 36 17:24:56 -10.602576 1.653553 BFGS: 37 17:24:56 -10.623188 1.605918 BFGS: 38 17:24:56 -10.643675 1.558276 BFGS: 39 17:24:56 -10.663997 1.511472 BFGS: 40 17:24:56 -10.684098 1.466830 BFGS: 41 17:24:56 -10.703886 1.426974 BFGS: 42 17:24:56 -10.723176 1.397491 BFGS: 43 17:24:57 -10.741899 1.380704 BFGS: 44 17:24:57 -10.760249 1.370745 BFGS: 45 17:24:57 -10.778347 1.363699 BFGS: 46 17:24:57 -10.796185 1.359478 BFGS: 47 17:24:57 -10.813874 1.354434 BFGS: 48 17:24:57 -10.831409 1.348369 BFGS: 49 17:24:57 -10.848778 1.341302 BFGS: 50 17:24:57 -10.865972 1.333217 BFGS: 51 17:24:57 -10.882980 1.324095 BFGS: 52 17:24:57 -10.899791 1.313916 BFGS: 53 17:24:57 -10.916394 1.302657 BFGS: 54 17:24:57 -10.932779 1.290295 BFGS: 55 17:24:57 -10.948935 1.276806 BFGS: 56 17:24:57 -10.964850 1.262166 BFGS: 57 17:24:57 -10.980513 1.246352 BFGS: 58 17:24:57 -10.995913 1.229338 BFGS: 59 17:24:57 -11.011038 1.211101 BFGS: 60 17:24:57 -11.025876 1.191616 BFGS: 61 17:24:57 -11.040415 1.170860 BFGS: 62 17:24:57 -11.054644 1.148808 BFGS: 63 17:24:57 -11.068549 1.125436 BFGS: 64 17:24:57 -11.082119 1.100722 BFGS: 65 17:24:57 -11.095340 1.074641 BFGS: 66 17:24:57 -11.108201 1.047170 BFGS: 67 17:24:57 -11.120687 1.018288 BFGS: 68 17:24:57 -11.132786 0.987973 BFGS: 69 17:24:57 -11.144485 0.956203 BFGS: 70 17:24:57 -11.155771 0.922958 BFGS: 71 17:24:57 -11.166629 0.888219 BFGS: 72 17:24:57 -11.177045 0.851968 BFGS: 73 17:24:57 -11.187007 0.814189 BFGS: 74 17:24:57 -11.196501 0.774869 BFGS: 75 17:24:57 -11.205511 0.733994 BFGS: 76 17:24:57 -11.214024 0.691557 BFGS: 77 17:24:57 -11.222025 0.647554 BFGS: 78 17:24:57 -11.229500 0.601985 BFGS: 79 17:24:57 -11.236435 0.554858 BFGS: 80 17:24:57 -11.242814 0.506191 BFGS: 81 17:24:57 -11.248624 0.456011 BFGS: 82 17:24:57 -11.253850 0.404365 BFGS: 83 17:24:57 -11.258478 0.351321 BFGS: 84 17:24:57 -11.262493 0.296982 BFGS: 85 17:24:57 -11.265882 0.241504 BFGS: 86 17:24:57 -11.268631 0.185128 BFGS: 87 17:24:57 -11.270729 0.128253 BFGS: 88 17:24:57 -11.272167 0.071601 BFGS: 89 17:24:57 -11.272938 0.016802 BFGS: 90 17:24:57 -11.273085 0.014765 BFGS: 91 17:24:57 -11.273087 0.008283 BFGS: 92 17:24:57 -11.273088 0.000030 BFGS: 93 17:24:57 -11.273088 0.000005 BFGS: 94 17:24:57 -11.273088 0.000000 BFGS: 95 17:24:57 -11.273088 0.000000 Minimization converged after 95 steps. Maximum force component: 1.0929311888723155e-30 eV/Angstrom Maximum stress component: 3.5356234057672427e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[7.17033541e-33 4.08975937e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.694546340219033, -6.321077623973893e-36, -7.479468004403821e-38], [4.701233466801141e-36, 3.6945463402190484, 7.883621642176606e-18], [-8.195392490055633e-38, 6.215983923975628e-18, 5.224877541249055]]) forces = [[ 1.39073223e-66 1.09293119e-30 2.33215534e-48] [-1.82155198e-31 3.11653189e-67 3.68766244e-69] [-7.28620793e-31 -3.64310396e-31 -7.77385113e-49] [-9.10775991e-31 1.55826594e-66 1.84383122e-68]] stress = [-3.53562341e-11 -3.53562341e-11 -3.28342652e-11 -1.29482319e-27 2.55413128e-33 9.41740374e-50] energy per atom = -2.8182719986526195 =============================================== 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.