element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', '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: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 14:28:10 -304.417966 14.825562 BFGS: 1 14:28:11 -293.931237 24.330099 BFGS: 2 14:28:11 -303.410804 14.942888 BFGS: 3 14:28:11 -304.891426 9.787264 BFGS: 4 14:28:12 -312.110899 3.560734 BFGS: 5 14:28:12 -312.960718 11.270424 BFGS: 6 14:28:12 -303.614709 13.353294 BFGS: 7 14:28:13 -312.787116 18.964987 BFGS: 8 14:28:13 -309.162243 34.978167 BFGS: 9 14:28:13 -311.896288 12.713625 BFGS: 10 14:28:14 -312.852412 4.492161 BFGS: 11 14:28:14 -313.260163 2.213370 BFGS: 12 14:28:14 -313.634034 1.490199 BFGS: 13 14:28:14 -313.700695 10.333347 BFGS: 14 14:28:14 -313.840817 3.189786 BFGS: 15 14:28:15 -313.898919 0.870755 BFGS: 16 14:28:15 -313.985254 0.915803 BFGS: 17 14:28:15 -313.940717 5.252005 BFGS: 18 14:28:16 -314.038288 0.842954 BFGS: 19 14:28:16 -314.056570 0.543599 BFGS: 20 14:28:16 -314.080478 0.828996 BFGS: 21 14:28:16 -314.086636 0.344242 BFGS: 22 14:28:17 -314.094844 0.110940 BFGS: 23 14:28:17 -314.098079 0.236303 BFGS: 24 14:28:17 -314.102386 0.309994 BFGS: 25 14:28:17 -314.106811 0.243608 BFGS: 26 14:28:18 -314.110157 0.080379 BFGS: 27 14:28:18 -314.112733 0.193418 BFGS: 28 14:28:18 -314.116042 0.337789 BFGS: 29 14:28:19 -314.120661 0.357229 BFGS: 30 14:28:19 -314.125770 0.222544 BFGS: 31 14:28:19 -314.130479 0.065217 BFGS: 32 14:28:20 -314.135024 0.227362 BFGS: 33 14:28:20 -314.141002 0.393122 BFGS: 34 14:28:20 -314.148829 0.466220 BFGS: 35 14:28:20 -314.155862 0.355079 BFGS: 36 14:28:21 -314.159950 0.108969 BFGS: 37 14:28:21 -314.161715 0.136820 BFGS: 38 14:28:21 -314.162673 0.148925 BFGS: 39 14:28:21 -314.163630 0.057610 BFGS: 40 14:28:22 -314.164549 0.053844 BFGS: 41 14:28:22 -314.165655 0.122646 BFGS: 42 14:28:22 -314.167148 0.177620 BFGS: 43 14:28:22 -314.168746 0.167393 BFGS: 44 14:28:22 -314.169645 0.079581 BFGS: 45 14:28:23 -314.169807 0.042075 BFGS: 46 14:28:23 -314.169837 0.048771 BFGS: 47 14:28:23 -314.169969 0.062001 BFGS: 48 14:28:23 -314.170280 0.047369 BFGS: 49 14:28:24 -314.170715 0.045413 BFGS: 50 14:28:24 -314.171183 0.043518 BFGS: 51 14:28:24 -314.171731 0.061600 BFGS: 52 14:28:24 -314.172388 0.082364 BFGS: 53 14:28:25 -314.172960 0.076034 BFGS: 54 14:28:25 -314.173234 0.050914 BFGS: 55 14:28:25 -314.173357 0.041081 BFGS: 56 14:28:25 -314.173553 0.051569 BFGS: 57 14:28:26 -314.173993 0.074282 BFGS: 58 14:28:26 -314.174790 0.098450 BFGS: 59 14:28:26 -314.175904 0.110567 BFGS: 60 14:28:26 -314.177125 0.105106 BFGS: 61 14:28:26 -314.178176 0.089675 BFGS: 62 14:28:26 -314.179071 0.076990 BFGS: 63 14:28:26 -314.179746 0.077195 BFGS: 64 14:28:26 -314.180056 0.077051 BFGS: 65 14:28:26 -314.180230 0.052159 BFGS: 66 14:28:26 -314.180479 0.021785 BFGS: 67 14:28:26 -314.180672 0.012671 BFGS: 68 14:28:26 -314.180801 0.006647 BFGS: 69 14:28:27 -314.180838 0.003460 BFGS: 70 14:28:27 -314.180848 0.003708 BFGS: 71 14:28:27 -314.180856 0.004742 BFGS: 72 14:28:27 -314.180868 0.010422 BFGS: 73 14:28:27 -314.180886 0.018666 BFGS: 74 14:28:27 -314.180917 0.029186 BFGS: 75 14:28:27 -314.180964 0.039426 BFGS: 76 14:28:27 -314.181022 0.042311 BFGS: 77 14:28:27 -314.181063 0.029998 BFGS: 78 14:28:27 -314.181068 0.011780 BFGS: 79 14:28:27 -314.181064 0.008757 BFGS: 80 14:28:27 -314.181066 0.005925 BFGS: 81 14:28:27 -314.181069 0.002356 BFGS: 82 14:28:27 -314.181069 0.000404 BFGS: 83 14:28:27 -314.181069 0.000025 BFGS: 84 14:28:27 -314.181069 0.000005 BFGS: 85 14:28:27 -314.181069 0.000003 BFGS: 86 14:28:28 -314.181069 0.000001 BFGS: 87 14:28:28 -314.181069 0.000000 BFGS: 88 14:28:28 -314.181069 0.000000 BFGS: 89 14:28:28 -314.181069 0.000000 Minimization converged after 89 steps. Maximum force component: 3.0463395609623504e-09 eV/Angstrom Maximum stress component: 3.704157082815517e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15190822 0.60993839 0.03108937] [0.84809178 0.39006161 0.03108937] [0.60993839 0.84809178 0.96891063] [0.39006161 0.15190822 0.96891063] [0.34809178 0.10993839 0.46891063] [0.65190822 0.89006161 0.46891063] [0.89006161 0.34809178 0.53108937] [0.10993839 0.65190822 0.53108937] [0.8194642 0.17885611 0.21505978] [0.1805358 0.82114389 0.21505978] [0.17885611 0.1805358 0.78494022] [0.82114389 0.8194642 0.78494022] [0.6805358 0.67885611 0.28494022] [0.3194642 0.32114389 0.28494022] [0.32114389 0.6805358 0.71505978] [0.67885611 0.3194642 0.71505978] [0.7349785 0.02946376 0.8340762 ] [0.2650215 0.97053624 0.8340762 ] [0.02946376 0.2650215 0.1659238 ] [0.97053624 0.7349785 0.1659238 ] [0.7650215 0.52946376 0.6659238 ] [0.2349785 0.47053624 0.6659238 ] [0.47053624 0.7650215 0.3340762 ] [0.52946376 0.2349785 0.3340762 ] [0.95241422 0.1175401 0.8535162 ] [0.04758578 0.8824599 0.8535162 ] [0.1175401 0.04758578 0.1464838 ] [0.8824599 0.95241422 0.1464838 ] [0.54758578 0.6175401 0.6464838 ] [0.45241422 0.3824599 0.6464838 ] [0.3824599 0.54758578 0.3535162 ] [0.6175401 0.45241422 0.3535162 ] [0.20354337 0.60408155 0.73836879] [0.79645663 0.39591845 0.73836879] [0.60408155 0.79645663 0.26163121] [0.39591845 0.20354337 0.26163121] [0.29645663 0.10408155 0.76163121] [0.70354337 0.89591845 0.76163121] [0.89591845 0.29645663 0.23836879] [0.10408155 0.70354337 0.23836879] [0.65996352 0.57316084 0.48433556] [0.34003648 0.42683916 0.48433556] [0.57316084 0.34003648 0.51566444] [0.42683916 0.65996352 0.51566444] [0.84003648 0.07316084 0.01566444] [0.15996352 0.92683916 0.01566444] [0.92683916 0.84003648 0.98433556] [0.07316084 0.15996352 0.98433556]] cellpar = Cell([[11.56266145456339, 9.789627141737243e-35, 1.2000277236342639e-35], [1.1112540690185998e-34, 11.56266145456339, -1.0321634726841373e-19], [-2.0718888735373784e-36, -4.891266345668056e-20, 5.116203182685092]]) forces = [[-4.96708055e-10 4.16225004e-10 6.26263352e-10] [ 4.96708055e-10 -4.16225004e-10 6.26263352e-10] [ 4.16225004e-10 4.96708055e-10 -6.26263352e-10] [-4.16225004e-10 -4.96708055e-10 -6.26263352e-10] [ 4.96708055e-10 4.16225004e-10 -6.26263352e-10] [-4.96708055e-10 -4.16225004e-10 -6.26263352e-10] [-4.16225004e-10 4.96708055e-10 6.26263352e-10] [ 4.16225004e-10 -4.96708055e-10 6.26263352e-10] [ 3.95262542e-10 7.32288563e-10 -1.54461506e-10] [-3.95262542e-10 -7.32288563e-10 -1.54461506e-10] [ 7.32288563e-10 -3.95262542e-10 1.54461506e-10] [-7.32288563e-10 3.95262542e-10 1.54461506e-10] [-3.95262542e-10 7.32288563e-10 1.54461506e-10] [ 3.95262542e-10 -7.32288563e-10 1.54461506e-10] [-7.32288563e-10 -3.95262542e-10 -1.54461506e-10] [ 7.32288563e-10 3.95262542e-10 -1.54461506e-10] [ 4.31531772e-10 1.64560606e-10 6.99562210e-10] [-4.31531772e-10 -1.64560606e-10 6.99562210e-10] [ 1.64560606e-10 -4.31531772e-10 -6.99562210e-10] [-1.64560606e-10 4.31531772e-10 -6.99562210e-10] [-4.31531772e-10 1.64560606e-10 -6.99562210e-10] [ 4.31531772e-10 -1.64560606e-10 -6.99562210e-10] [-1.64560606e-10 -4.31531772e-10 6.99562210e-10] [ 1.64560606e-10 4.31531772e-10 6.99562210e-10] [-8.17486106e-10 2.90392050e-11 1.00574721e-09] [ 8.17486106e-10 -2.90392050e-11 1.00574721e-09] [ 2.90392050e-11 8.17486106e-10 -1.00574721e-09] [-2.90392050e-11 -8.17486106e-10 -1.00574721e-09] [ 8.17486106e-10 2.90392050e-11 -1.00574721e-09] [-8.17486106e-10 -2.90392050e-11 -1.00574721e-09] [-2.90392050e-11 8.17486106e-10 1.00574721e-09] [ 2.90392050e-11 -8.17486106e-10 1.00574721e-09] [-1.46464064e-09 -1.86060813e-10 5.65978189e-10] [ 1.46464064e-09 1.86060813e-10 5.65978189e-10] [-1.86060813e-10 1.46464064e-09 -5.65978189e-10] [ 1.86060813e-10 -1.46464064e-09 -5.65978189e-10] [ 1.46464064e-09 -1.86060813e-10 -5.65978189e-10] [-1.46464064e-09 1.86060813e-10 -5.65978189e-10] [ 1.86060813e-10 1.46464064e-09 5.65978189e-10] [-1.86060813e-10 -1.46464064e-09 5.65978189e-10] [-1.46045716e-09 -3.04633956e-09 2.35788941e-09] [ 1.46045716e-09 3.04633956e-09 2.35788941e-09] [-3.04633956e-09 1.46045716e-09 -2.35788941e-09] [ 3.04633956e-09 -1.46045716e-09 -2.35788941e-09] [ 1.46045716e-09 -3.04633956e-09 -2.35788941e-09] [-1.46045716e-09 3.04633956e-09 -2.35788941e-09] [ 3.04633956e-09 1.46045716e-09 2.35788941e-09] [-3.04633956e-09 -1.46045716e-09 2.35788941e-09]] stress = [ 3.70415708e-12 3.70415708e-12 3.61231065e-12 3.62697655e-29 -2.13360894e-31 -2.47622264e-48] energy per atom = -6.449432321113689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0