element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a 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: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 13:57:57 -104.608930 2.570966 BFGS: 1 13:57:57 -104.893005 1.279796 BFGS: 2 13:57:57 -104.999071 0.378485 BFGS: 3 13:57:57 -105.008274 0.212752 BFGS: 4 13:57:57 -105.013775 0.230746 BFGS: 5 13:57:57 -105.021480 0.256504 BFGS: 6 13:57:57 -105.030570 0.279445 BFGS: 7 13:57:57 -105.042336 0.285633 BFGS: 8 13:57:57 -105.053229 0.266611 BFGS: 9 13:57:57 -105.062261 0.234538 BFGS: 10 13:57:57 -105.071119 0.208203 BFGS: 11 13:57:57 -105.081428 0.290068 BFGS: 12 13:57:57 -105.091710 0.296730 BFGS: 13 13:57:57 -105.101537 0.251268 BFGS: 14 13:57:57 -105.110414 0.201348 BFGS: 15 13:57:57 -105.118356 0.178467 BFGS: 16 13:57:57 -105.124502 0.177963 BFGS: 17 13:57:57 -105.127803 0.160188 BFGS: 18 13:57:57 -105.131141 0.132994 BFGS: 19 13:57:57 -105.133581 0.117242 BFGS: 20 13:57:57 -105.136528 0.118238 BFGS: 21 13:57:57 -105.139932 0.133887 BFGS: 22 13:57:57 -105.144042 0.146519 BFGS: 23 13:57:57 -105.148052 0.153858 BFGS: 24 13:57:57 -105.152184 0.145946 BFGS: 25 13:57:57 -105.156020 0.138437 BFGS: 26 13:57:57 -105.158151 0.109178 BFGS: 27 13:57:57 -105.159496 0.078908 BFGS: 28 13:57:57 -105.160218 0.078040 BFGS: 29 13:57:57 -105.160926 0.074302 BFGS: 30 13:57:57 -105.161650 0.073634 BFGS: 31 13:57:57 -105.162435 0.074551 BFGS: 32 13:57:57 -105.163181 0.072699 BFGS: 33 13:57:57 -105.163765 0.050212 BFGS: 34 13:57:57 -105.164079 0.033415 BFGS: 35 13:57:57 -105.164226 0.025744 BFGS: 36 13:57:57 -105.164318 0.020361 BFGS: 37 13:57:57 -105.164394 0.016402 BFGS: 38 13:57:57 -105.164442 0.012390 BFGS: 39 13:57:57 -105.164464 0.008173 BFGS: 40 13:57:57 -105.164475 0.006212 BFGS: 41 13:57:57 -105.164482 0.005458 BFGS: 42 13:57:57 -105.164485 0.003016 BFGS: 43 13:57:57 -105.164486 0.002333 BFGS: 44 13:57:57 -105.164486 0.002160 BFGS: 45 13:57:57 -105.164486 0.001903 BFGS: 46 13:57:57 -105.164487 0.002499 BFGS: 47 13:57:57 -105.164488 0.002857 BFGS: 48 13:57:57 -105.164489 0.002121 BFGS: 49 13:57:57 -105.164489 0.000809 BFGS: 50 13:57:57 -105.164489 0.000197 BFGS: 51 13:57:57 -105.164489 0.000077 BFGS: 52 13:57:57 -105.164489 0.000023 BFGS: 53 13:57:57 -105.164489 0.000004 BFGS: 54 13:57:57 -105.164489 0.000001 BFGS: 55 13:57:57 -105.164489 0.000000 BFGS: 56 13:57:58 -105.164489 0.000000 BFGS: 57 13:57:58 -105.164489 0.000000 BFGS: 58 13:57:58 -105.164489 0.000000 BFGS: 59 13:57:58 -105.164489 0.000000 BFGS: 60 13:57:58 -105.164489 0.000000 Minimization converged after 60 steps. Maximum force component: 9.644832385776124e-09 eV/Angstrom Maximum stress component: 9.259062888036367e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.81457162 0.28395026 0.24384839] [0.81457162 0.71604974 0.74384839] [0.12577575 0.28391316 0.73088191] [0.12577575 0.71608684 0.23088191] [0.62749785 0.22123403 0.7418579 ] [0.62749785 0.77876597 0.2418579 ] [0.32935585 0.25713248 0.16751906] [0.32935585 0.74286752 0.66751906] [0.99076044 0.46499673 0.99106745] [0.99076044 0.53500327 0.49106745] [0.45504851 0.11917624 0.0726453 ] [0.45504851 0.88082376 0.5726453 ]] cellpar = Cell([[6.639587905264737, 1.8453211164294304e-19, -0.00834437916839381], [3.1115092227123003e-19, 4.318380110692531, 1.1986377025999505e-18], [-6.700670494458785, 1.0348822706573017e-18, 4.3803633141595215]]) forces = [[-2.65321134e-09 3.09876698e-09 -8.46491816e-10] [-2.65321134e-09 -3.09876698e-09 -8.46491816e-10] [ 3.74486030e-10 -8.33999536e-12 -4.53758516e-10] [ 3.74486030e-10 8.33999536e-12 -4.53758516e-10] [-9.64483239e-09 1.62558488e-09 -3.11703218e-09] [-9.64483239e-09 -1.62558488e-09 -3.11703218e-09] [ 4.66954118e-09 1.60077814e-09 2.91041802e-09] [ 4.66954118e-09 -1.60077814e-09 2.91041802e-09] [ 3.20522325e-09 -8.48570915e-10 -7.81707626e-10] [ 3.20522325e-09 8.48570915e-10 -7.81707626e-10] [ 4.04879011e-09 -5.46614948e-10 2.28857682e-09] [ 4.04879011e-09 5.46614948e-10 2.28857682e-09]] stress = [-9.38701448e-12 -4.49899200e-11 9.25906289e-11 2.01859012e-30 -2.20583698e-11 -5.99013812e-31] energy per atom = -8.76370740639008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0