element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 11:56:24 -177.476465 3.0421 BFGS: 1 11:56:24 -178.330852 0.8062 BFGS: 2 11:56:24 -178.403412 0.4227 BFGS: 3 11:56:24 -178.441574 0.3796 BFGS: 4 11:56:24 -178.465831 0.2656 BFGS: 5 11:56:25 -178.471026 0.2632 BFGS: 6 11:56:25 -178.478720 0.2655 BFGS: 7 11:56:25 -178.490665 0.2611 BFGS: 8 11:56:25 -178.506836 0.3133 BFGS: 9 11:56:25 -178.521772 0.2910 BFGS: 10 11:56:25 -178.535612 0.2249 BFGS: 11 11:56:25 -178.547939 0.2016 BFGS: 12 11:56:25 -178.558866 0.1674 BFGS: 13 11:56:25 -178.569106 0.2232 BFGS: 14 11:56:25 -178.578953 0.2308 BFGS: 15 11:56:25 -178.588394 0.1781 BFGS: 16 11:56:25 -178.594858 0.1135 BFGS: 17 11:56:25 -178.597785 0.0991 BFGS: 18 11:56:25 -178.599468 0.0946 BFGS: 19 11:56:25 -178.600394 0.0890 BFGS: 20 11:56:25 -178.601334 0.0827 BFGS: 21 11:56:25 -178.602263 0.0770 BFGS: 22 11:56:25 -178.603509 0.0698 BFGS: 23 11:56:25 -178.605330 0.0792 BFGS: 24 11:56:25 -178.607749 0.0879 BFGS: 25 11:56:25 -178.609941 0.0743 BFGS: 26 11:56:25 -178.611185 0.0532 BFGS: 27 11:56:26 -178.611832 0.0380 BFGS: 28 11:56:26 -178.612476 0.0443 BFGS: 29 11:56:26 -178.613413 0.0571 BFGS: 30 11:56:26 -178.614597 0.0718 BFGS: 31 11:56:26 -178.615756 0.0828 BFGS: 32 11:56:26 -178.616656 0.0864 BFGS: 33 11:56:26 -178.617427 0.0848 BFGS: 34 11:56:26 -178.618288 0.0800 BFGS: 35 11:56:26 -178.619266 0.0735 BFGS: 36 11:56:26 -178.620222 0.0674 BFGS: 37 11:56:26 -178.621086 0.0623 BFGS: 38 11:56:26 -178.621947 0.0566 BFGS: 39 11:56:26 -178.622879 0.0571 BFGS: 40 11:56:26 -178.623807 0.0518 BFGS: 41 11:56:26 -178.624591 0.0491 BFGS: 42 11:56:27 -178.625197 0.0454 BFGS: 43 11:56:27 -178.625676 0.0385 BFGS: 44 11:56:27 -178.626032 0.0307 BFGS: 45 11:56:27 -178.626260 0.0239 BFGS: 46 11:56:27 -178.626406 0.0208 BFGS: 47 11:56:27 -178.626521 0.0211 BFGS: 48 11:56:27 -178.626626 0.0211 BFGS: 49 11:56:28 -178.626711 0.0209 BFGS: 50 11:56:28 -178.626763 0.0204 BFGS: 51 11:56:28 -178.626793 0.0199 BFGS: 52 11:56:28 -178.626817 0.0192 BFGS: 53 11:56:28 -178.626849 0.0180 BFGS: 54 11:56:28 -178.626907 0.0158 BFGS: 55 11:56:28 -178.627006 0.0204 BFGS: 56 11:56:28 -178.627136 0.0230 BFGS: 57 11:56:28 -178.627228 0.0150 BFGS: 58 11:56:28 -178.627256 0.0046 BFGS: 59 11:56:28 -178.627259 0.0007 BFGS: 60 11:56:29 -178.627259 0.0002 BFGS: 61 11:56:29 -178.627259 0.0000 BFGS: 62 11:56:29 -178.627259 0.0000 BFGS: 63 11:56:29 -178.627259 0.0000 BFGS: 64 11:56:29 -178.627259 0.0000 BFGS: 65 11:56:29 -178.627259 0.0000 BFGS: 66 11:56:29 -178.627259 0.0000 BFGS: 67 11:56:29 -178.627259 0.0000 Minimization converged after 67 steps. Maximum force component: 3.353913856750958e-09 eV/Angstrom Maximum stress component: 7.741067456910581e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.05434179e-01 9.73642665e-01 5.51434833e-01] [7.94565821e-01 9.73642665e-01 4.48565167e-01] [7.05434179e-01 4.73642665e-01 5.51434833e-01] [2.94565821e-01 4.73642665e-01 4.48565167e-01] [3.25679629e-01 1.94073977e-01 2.38572992e-01] [6.74320371e-01 1.94073977e-01 7.61427008e-01] [8.25679629e-01 6.94073977e-01 2.38572992e-01] [1.74320371e-01 6.94073977e-01 7.61427008e-01] [1.97408959e-01 9.39074847e-01 5.35090192e-02] [8.02591041e-01 9.39074847e-01 9.46490981e-01] [6.97408959e-01 4.39074847e-01 5.35090192e-02] [3.02591041e-01 4.39074847e-01 9.46490981e-01] [4.96843147e-01 8.94344769e-01 7.49537757e-01] [5.03156853e-01 8.94344769e-01 2.50462243e-01] [9.96843147e-01 3.94344769e-01 7.49537757e-01] [3.15685315e-03 3.94344769e-01 2.50462243e-01] [3.02564002e-01 2.52352736e-04 2.75124337e-01] [6.97435998e-01 2.52352736e-04 7.24875663e-01] [8.02564002e-01 5.00252353e-01 2.75124337e-01] [1.97435998e-01 5.00252353e-01 7.24875663e-01] [7.37199097e-01 8.74721391e-01 2.19138866e-01] [2.62800903e-01 8.74721391e-01 7.80861134e-01] [2.37199097e-01 3.74721391e-01 2.19138866e-01] [7.62800903e-01 3.74721391e-01 7.80861134e-01]] cellpar = Cell([[7.054488300462293, 1.1343613966663999e-19, -0.11455417184064827], [2.8952588025143006e-19, 8.160420550277546, -9.567698549427028e-18], [0.8628758705044295, -6.1322262031410285e-18, 5.506741209978248]]) forces = [[ 1.99810402e-09 -4.36102238e-10 -3.35391386e-09] [-1.99810402e-09 -4.36102238e-10 3.35391386e-09] [ 1.99810402e-09 -4.36102238e-10 -3.35391386e-09] [-1.99810402e-09 -4.36102238e-10 3.35391386e-09] [-9.52657721e-10 -6.92983441e-10 1.47086009e-09] [ 9.52657721e-10 -6.92983441e-10 -1.47086009e-09] [-9.52657721e-10 -6.92983441e-10 1.47086009e-09] [ 9.52657721e-10 -6.92983441e-10 -1.47086009e-09] [-1.74519738e-09 -8.29752794e-10 -1.08382543e-09] [ 1.74519738e-09 -8.29752794e-10 1.08382543e-09] [-1.74519738e-09 -8.29752794e-10 -1.08382543e-09] [ 1.74519738e-09 -8.29752794e-10 1.08382543e-09] [-7.80721609e-10 -6.32567846e-10 -2.21479224e-09] [ 7.80721609e-10 -6.32567846e-10 2.21479224e-09] [-7.80721609e-10 -6.32567846e-10 -2.21479224e-09] [ 7.80721609e-10 -6.32567846e-10 2.21479224e-09] [-1.72702426e-10 7.40007760e-11 2.00316674e-09] [ 1.72702426e-10 7.40007760e-11 -2.00316674e-09] [-1.72702426e-10 7.40007760e-11 2.00316674e-09] [ 1.72702426e-10 7.40007760e-11 -2.00316674e-09] [ 1.38228873e-09 2.51740872e-09 -1.38534904e-09] [-1.38228873e-09 2.51740872e-09 1.38534904e-09] [ 1.38228873e-09 2.51740872e-09 -1.38534904e-09] [-1.38228873e-09 2.51740872e-09 1.38534904e-09]] stress = [ 7.74106746e-11 1.53301884e-11 3.65973195e-11 -5.45536225e-27 -4.76958058e-11 7.10985946e-27] energy per atom = -7.442802467030809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0