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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 09:47:31 -0.006731 1.119297 BFGS: 1 09:47:31 -0.091800 4.140570 BFGS: 2 09:47:31 -0.365977 8.200121 BFGS: 3 09:47:31 -1.435419 15.373162 BFGS: 4 09:47:32 -3.279985 20.439144 BFGS: 5 09:47:32 -5.428906 21.313244 BFGS: 6 09:47:32 -7.458103 18.201117 BFGS: 7 09:47:32 -9.018294 12.340364 BFGS: 8 09:47:32 -9.917611 5.493418 BFGS: 9 09:47:32 -10.151810 0.443305 BFGS: 10 09:47:32 -10.155404 0.355631 BFGS: 11 09:47:32 -10.159268 0.412010 BFGS: 12 09:47:32 -10.170535 0.793504 BFGS: 13 09:47:32 -10.183047 1.109476 BFGS: 14 09:47:32 -10.196491 1.315848 BFGS: 15 09:47:32 -10.210669 1.468683 BFGS: 16 09:47:32 -10.225347 1.591747 BFGS: 17 09:47:32 -10.240265 1.699262 BFGS: 18 09:47:32 -10.255601 1.789517 BFGS: 19 09:47:32 -10.271456 1.862750 BFGS: 20 09:47:32 -10.287882 1.919982 BFGS: 21 09:47:32 -10.304891 1.962578 BFGS: 22 09:47:32 -10.322470 1.992016 BFGS: 23 09:47:32 -10.340586 2.009762 BFGS: 24 09:47:32 -10.359195 2.017196 BFGS: 25 09:47:32 -10.378245 2.015582 BFGS: 26 09:47:32 -10.397684 2.006056 BFGS: 27 09:47:32 -10.417458 1.989631 BFGS: 28 09:47:32 -10.437514 1.967208 BFGS: 29 09:47:32 -10.457801 1.939588 BFGS: 30 09:47:32 -10.478272 1.907485 BFGS: 31 09:47:32 -10.498881 1.871543 BFGS: 32 09:47:32 -10.519584 1.832348 BFGS: 33 09:47:32 -10.540343 1.790444 BFGS: 34 09:47:32 -10.561118 1.746342 BFGS: 35 09:47:32 -10.581874 1.700543 BFGS: 36 09:47:32 -10.602575 1.653553 BFGS: 37 09:47:32 -10.623188 1.605918 BFGS: 38 09:47:32 -10.643675 1.558276 BFGS: 39 09:47:32 -10.663997 1.511472 BFGS: 40 09:47:32 -10.684098 1.466830 BFGS: 41 09:47:32 -10.703886 1.426974 BFGS: 42 09:47:32 -10.723176 1.397491 BFGS: 43 09:47:32 -10.741899 1.380705 BFGS: 44 09:47:32 -10.760249 1.370745 BFGS: 45 09:47:32 -10.778347 1.363700 BFGS: 46 09:47:32 -10.796185 1.359478 BFGS: 47 09:47:32 -10.813874 1.354434 BFGS: 48 09:47:32 -10.831408 1.348369 BFGS: 49 09:47:32 -10.848778 1.341302 BFGS: 50 09:47:32 -10.865972 1.333217 BFGS: 51 09:47:32 -10.882980 1.324096 BFGS: 52 09:47:32 -10.899791 1.313916 BFGS: 53 09:47:32 -10.916394 1.302657 BFGS: 54 09:47:32 -10.932779 1.290295 BFGS: 55 09:47:32 -10.948935 1.276806 BFGS: 56 09:47:32 -10.964850 1.262166 BFGS: 57 09:47:32 -10.980513 1.246352 BFGS: 58 09:47:32 -10.995913 1.229338 BFGS: 59 09:47:32 -11.011038 1.211101 BFGS: 60 09:47:32 -11.025876 1.191616 BFGS: 61 09:47:32 -11.040415 1.170860 BFGS: 62 09:47:32 -11.054643 1.148808 BFGS: 63 09:47:32 -11.068549 1.125436 BFGS: 64 09:47:32 -11.082118 1.100722 BFGS: 65 09:47:32 -11.095340 1.074641 BFGS: 66 09:47:32 -11.108200 1.047170 BFGS: 67 09:47:32 -11.120687 1.018288 BFGS: 68 09:47:32 -11.132786 0.987973 BFGS: 69 09:47:32 -11.144485 0.956202 BFGS: 70 09:47:32 -11.155770 0.922958 BFGS: 71 09:47:32 -11.166628 0.888219 BFGS: 72 09:47:32 -11.177045 0.851968 BFGS: 73 09:47:32 -11.187007 0.814189 BFGS: 74 09:47:32 -11.196500 0.774868 BFGS: 75 09:47:32 -11.205510 0.733994 BFGS: 76 09:47:32 -11.214023 0.691557 BFGS: 77 09:47:32 -11.222025 0.647554 BFGS: 78 09:47:32 -11.229500 0.601985 BFGS: 79 09:47:32 -11.236434 0.554858 BFGS: 80 09:47:32 -11.242814 0.506191 BFGS: 81 09:47:32 -11.248624 0.456011 BFGS: 82 09:47:32 -11.253850 0.404365 BFGS: 83 09:47:32 -11.258478 0.351320 BFGS: 84 09:47:32 -11.262493 0.296982 BFGS: 85 09:47:32 -11.265881 0.241503 BFGS: 86 09:47:32 -11.268631 0.185128 BFGS: 87 09:47:32 -11.270729 0.128252 BFGS: 88 09:47:32 -11.272167 0.071601 BFGS: 89 09:47:32 -11.272938 0.016802 BFGS: 90 09:47:32 -11.273085 0.014766 BFGS: 91 09:47:32 -11.273087 0.008283 BFGS: 92 09:47:32 -11.273088 0.000030 BFGS: 93 09:47:32 -11.273088 0.000005 BFGS: 94 09:47:32 -11.273088 0.000000 BFGS: 95 09:47:32 -11.273088 0.000000 Minimization converged after 95 steps. Maximum force component: 6.557587149157771e-30 eV/Angstrom Maximum stress component: 3.534793957042322e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.58167412e-33 0.00000000e+00 1.83662668e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.33924320e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[3.6945463491905555, -5.965373969830574e-36, 7.610989319157398e-36], [-1.611528840990699e-35, 3.6945463491905652, -2.976769333416941e-17], [8.239436836913849e-36, -2.8118869453008244e-17, 5.224877553936681]]) forces = [[-1.45724159e-30 1.45724159e-30 -1.17412848e-47] [ 1.45724159e-30 -1.09293119e-30 8.80596357e-48] [ 1.45724159e-30 -1.45724159e-30 1.17412848e-47] [ 1.09293119e-30 -6.55758715e-30 5.28357814e-47]] stress = [-3.53479396e-11 -3.53479396e-11 -3.28266183e-11 1.97948474e-26 -4.77903220e-47 1.56006586e-62] energy per atom = -2.818271942675797 =============================================== 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.