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 17:14:08 -0.006731 1.1193 BFGS: 1 17:14:08 -0.091800 4.1406 BFGS: 2 17:14:08 -0.365977 8.2001 BFGS: 3 17:14:08 -1.435419 15.3732 BFGS: 4 17:14:08 -3.279985 20.4391 BFGS: 5 17:14:08 -5.428906 21.3132 BFGS: 6 17:14:08 -7.458103 18.2011 BFGS: 7 17:14:08 -9.018294 12.3404 BFGS: 8 17:14:08 -9.917611 5.4934 BFGS: 9 17:14:08 -10.151810 0.4433 BFGS: 10 17:14:08 -10.155404 0.3556 BFGS: 11 17:14:08 -10.159268 0.4120 BFGS: 12 17:14:08 -10.170535 0.7935 BFGS: 13 17:14:08 -10.183047 1.1095 BFGS: 14 17:14:08 -10.196491 1.3158 BFGS: 15 17:14:08 -10.210669 1.4687 BFGS: 16 17:14:08 -10.225347 1.5917 BFGS: 17 17:14:08 -10.240265 1.6993 BFGS: 18 17:14:08 -10.255601 1.7895 BFGS: 19 17:14:08 -10.271456 1.8627 BFGS: 20 17:14:08 -10.287882 1.9200 BFGS: 21 17:14:08 -10.304891 1.9626 BFGS: 22 17:14:08 -10.322470 1.9920 BFGS: 23 17:14:08 -10.340586 2.0098 BFGS: 24 17:14:08 -10.359195 2.0172 BFGS: 25 17:14:08 -10.378245 2.0156 BFGS: 26 17:14:08 -10.397684 2.0061 BFGS: 27 17:14:08 -10.417458 1.9896 BFGS: 28 17:14:08 -10.437514 1.9672 BFGS: 29 17:14:08 -10.457801 1.9396 BFGS: 30 17:14:08 -10.478272 1.9075 BFGS: 31 17:14:08 -10.498881 1.8715 BFGS: 32 17:14:08 -10.519584 1.8323 BFGS: 33 17:14:08 -10.540343 1.7904 BFGS: 34 17:14:08 -10.561118 1.7463 BFGS: 35 17:14:08 -10.581874 1.7005 BFGS: 36 17:14:08 -10.602575 1.6536 BFGS: 37 17:14:08 -10.623188 1.6059 BFGS: 38 17:14:08 -10.643675 1.5583 BFGS: 39 17:14:08 -10.663997 1.5115 BFGS: 40 17:14:08 -10.684098 1.4668 BFGS: 41 17:14:08 -10.703886 1.4270 BFGS: 42 17:14:08 -10.723176 1.3975 BFGS: 43 17:14:08 -10.741899 1.3807 BFGS: 44 17:14:08 -10.760249 1.3707 BFGS: 45 17:14:08 -10.778347 1.3637 BFGS: 46 17:14:08 -10.796185 1.3595 BFGS: 47 17:14:08 -10.813874 1.3544 BFGS: 48 17:14:08 -10.831408 1.3484 BFGS: 49 17:14:08 -10.848778 1.3413 BFGS: 50 17:14:08 -10.865972 1.3332 BFGS: 51 17:14:08 -10.882980 1.3241 BFGS: 52 17:14:08 -10.899791 1.3139 BFGS: 53 17:14:08 -10.916394 1.3027 BFGS: 54 17:14:08 -10.932779 1.2903 BFGS: 55 17:14:08 -10.948935 1.2768 BFGS: 56 17:14:08 -10.964850 1.2622 BFGS: 57 17:14:08 -10.980513 1.2464 BFGS: 58 17:14:08 -10.995913 1.2293 BFGS: 59 17:14:08 -11.011038 1.2111 BFGS: 60 17:14:08 -11.025876 1.1916 BFGS: 61 17:14:08 -11.040415 1.1709 BFGS: 62 17:14:08 -11.054643 1.1488 BFGS: 63 17:14:09 -11.068549 1.1254 BFGS: 64 17:14:09 -11.082118 1.1007 BFGS: 65 17:14:09 -11.095340 1.0746 BFGS: 66 17:14:09 -11.108200 1.0472 BFGS: 67 17:14:09 -11.120687 1.0183 BFGS: 68 17:14:09 -11.132786 0.9880 BFGS: 69 17:14:09 -11.144485 0.9562 BFGS: 70 17:14:09 -11.155770 0.9230 BFGS: 71 17:14:09 -11.166628 0.8882 BFGS: 72 17:14:09 -11.177045 0.8520 BFGS: 73 17:14:09 -11.187007 0.8142 BFGS: 74 17:14:09 -11.196500 0.7749 BFGS: 75 17:14:09 -11.205510 0.7340 BFGS: 76 17:14:09 -11.214023 0.6916 BFGS: 77 17:14:09 -11.222025 0.6476 BFGS: 78 17:14:09 -11.229500 0.6020 BFGS: 79 17:14:09 -11.236434 0.5549 BFGS: 80 17:14:09 -11.242814 0.5062 BFGS: 81 17:14:09 -11.248624 0.4560 BFGS: 82 17:14:09 -11.253850 0.4044 BFGS: 83 17:14:09 -11.258478 0.3513 BFGS: 84 17:14:09 -11.262493 0.2970 BFGS: 85 17:14:09 -11.265881 0.2415 BFGS: 86 17:14:09 -11.268631 0.1851 BFGS: 87 17:14:09 -11.270729 0.1283 BFGS: 88 17:14:09 -11.272167 0.0716 BFGS: 89 17:14:09 -11.272938 0.0168 BFGS: 90 17:14:09 -11.273085 0.0148 BFGS: 91 17:14:09 -11.273087 0.0083 BFGS: 92 17:14:09 -11.273088 0.0000 BFGS: 93 17:14:09 -11.273088 0.0000 BFGS: 94 17:14:09 -11.273088 0.0000 BFGS: 95 17:14:09 -11.273088 0.0000 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.