element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_mP28_14_2e_4e_e 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', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8991', '0.47067625', '0.94183315', '154.3584', '0.24297983', '0.65472244', '0.73408468', '0.25702596', '0.089305958', '0.56129139', '0.12158544', '0.95112095', '0.72065888', '0.49193301', '0.20152263', '0.1551215', '0.074114535', '0.39067899', '0.70372689', '0.36433237', '0.26748931', '0.82538496', '0.25958703', '0.18674694', '0.84694729'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.75702017 0.65472244 0.50889515] [0.74297404 0.08930596 0.69573457] [0.87841456 0.95112095 0.40092656] [0.50806699 0.20152263 0.33681151] [0.92588547 0.39067899 0.37038764] [0.63566763 0.26748931 0.53894741] [0.74041297 0.18674694 0.41263974]] spacegroup = 14 cell = [[5.6061, 0, 0], [0, 6.0713, 0], [1.1269210197829, 0, 12.096420563752]] ========================================= Step Time Energy fmax BFGS: 0 15:36:12 -185.225632 1.452760 BFGS: 1 15:36:13 -185.453389 0.754367 BFGS: 2 15:36:13 -185.604241 0.591507 BFGS: 3 15:36:13 -185.693460 0.768400 BFGS: 4 15:36:13 -185.773063 0.454742 BFGS: 5 15:36:13 -185.912747 0.905011 BFGS: 6 15:36:13 -186.005038 0.622582 BFGS: 7 15:36:13 -186.055964 0.527671 BFGS: 8 15:36:13 -186.146694 0.791442 BFGS: 9 15:36:13 -186.211544 0.496927 BFGS: 10 15:36:13 -186.244002 0.431736 BFGS: 11 15:36:13 -186.266270 0.233571 BFGS: 12 15:36:13 -186.285754 0.340053 BFGS: 13 15:36:13 -186.298326 0.312217 BFGS: 14 15:36:13 -186.305203 0.131670 BFGS: 15 15:36:13 -186.310023 0.147060 BFGS: 16 15:36:13 -186.316102 0.205713 BFGS: 17 15:36:13 -186.321457 0.182513 BFGS: 18 15:36:13 -186.328053 0.137161 BFGS: 19 15:36:13 -186.331085 0.121230 BFGS: 20 15:36:13 -186.337577 0.146387 BFGS: 21 15:36:13 -186.344808 0.261913 BFGS: 22 15:36:14 -186.350015 0.244970 BFGS: 23 15:36:14 -186.363489 0.170101 BFGS: 24 15:36:14 -186.374838 0.211388 BFGS: 25 15:36:14 -186.385774 0.246931 BFGS: 26 15:36:14 -186.396607 0.265480 BFGS: 27 15:36:14 -186.407444 0.279142 BFGS: 28 15:36:14 -186.417856 0.300017 BFGS: 29 15:36:14 -186.429574 0.299451 BFGS: 30 15:36:14 -186.440190 0.358059 BFGS: 31 15:36:14 -186.451573 0.352415 BFGS: 32 15:36:14 -186.463003 0.364983 BFGS: 33 15:36:14 -186.475389 0.334554 BFGS: 34 15:36:15 -186.488175 0.316079 BFGS: 35 15:36:15 -186.501286 0.274983 BFGS: 36 15:36:15 -186.514322 0.226079 BFGS: 37 15:36:15 -186.527299 0.211312 BFGS: 38 15:36:15 -186.538902 0.229953 BFGS: 39 15:36:15 -186.551278 0.209214 BFGS: 40 15:36:16 -186.560134 0.239434 BFGS: 41 15:36:16 -186.574172 0.431482 BFGS: 42 15:36:16 -186.588597 0.322950 BFGS: 43 15:36:17 -186.608772 0.273608 BFGS: 44 15:36:17 -186.622124 0.222072 BFGS: 45 15:36:17 -186.645709 0.338261 BFGS: 46 15:36:17 -186.662343 0.411654 BFGS: 47 15:36:18 -186.677355 0.441602 BFGS: 48 15:36:18 -186.692180 0.449244 BFGS: 49 15:36:18 -186.706937 0.445927 BFGS: 50 15:36:18 -186.721647 0.435126 BFGS: 51 15:36:19 -186.736362 0.413290 BFGS: 52 15:36:19 -186.750315 0.389037 BFGS: 53 15:36:19 -186.763891 0.351474 BFGS: 54 15:36:19 -186.776573 0.306344 BFGS: 55 15:36:19 -186.789375 0.232356 BFGS: 56 15:36:19 -186.799289 0.183030 BFGS: 57 15:36:19 -186.811611 0.218456 BFGS: 58 15:36:19 -186.818763 0.154023 BFGS: 59 15:36:19 -186.831835 0.315996 BFGS: 60 15:36:19 -186.847562 0.277233 BFGS: 61 15:36:20 -186.865316 0.191715 BFGS: 62 15:36:20 -186.875623 0.143079 BFGS: 63 15:36:20 -186.883499 0.144116 BFGS: 64 15:36:20 -186.889277 0.151502 BFGS: 65 15:36:20 -186.894629 0.163285 BFGS: 66 15:36:20 -186.903257 0.139334 BFGS: 67 15:36:20 -186.907966 0.143562 BFGS: 68 15:36:20 -186.912586 0.163167 BFGS: 69 15:36:20 -186.921347 0.156670 BFGS: 70 15:36:20 -186.928843 0.148958 BFGS: 71 15:36:21 -186.934878 0.145276 BFGS: 72 15:36:21 -186.938429 0.136544 BFGS: 73 15:36:21 -186.942105 0.113001 BFGS: 74 15:36:21 -186.946573 0.118552 BFGS: 75 15:36:21 -186.952080 0.123608 BFGS: 76 15:36:21 -186.957605 0.098008 BFGS: 77 15:36:21 -186.962368 0.108990 BFGS: 78 15:36:21 -186.966558 0.130302 BFGS: 79 15:36:22 -186.970823 0.164653 BFGS: 80 15:36:22 -186.975574 0.202156 BFGS: 81 15:36:22 -186.980544 0.238724 BFGS: 82 15:36:22 -186.985837 0.271547 BFGS: 83 15:36:22 -186.991042 0.310390 BFGS: 84 15:36:23 -186.996603 0.336608 BFGS: 85 15:36:23 -187.002108 0.370427 BFGS: 86 15:36:23 -186.970147 0.402639 BFGS: 87 15:36:23 -186.985231 0.419674 BFGS: 88 15:36:23 -186.997462 0.421384 BFGS: 89 15:36:24 -187.009732 0.383362 BFGS: 90 15:36:24 -187.020735 0.323904 BFGS: 91 15:36:24 -187.029763 0.260001 BFGS: 92 15:36:24 -187.037705 0.254274 BFGS: 93 15:36:24 -187.046199 0.191738 BFGS: 94 15:36:24 -187.052816 0.170216 BFGS: 95 15:36:25 -187.058039 0.160577 BFGS: 96 15:36:25 -187.064758 0.102167 BFGS: 97 15:36:25 -187.070418 0.101235 BFGS: 98 15:36:25 -187.077040 0.139063 BFGS: 99 15:36:25 -187.082897 0.153191 BFGS: 100 15:36:25 -187.090312 0.142013 BFGS: 101 15:36:26 -187.097372 0.121446 BFGS: 102 15:36:26 -187.104292 0.101736 BFGS: 103 15:36:26 -187.110358 0.092543 BFGS: 104 15:36:26 -187.115012 0.088822 BFGS: 105 15:36:26 -187.117600 0.068108 BFGS: 106 15:36:26 -187.119709 0.081526 BFGS: 107 15:36:27 -187.121301 0.081194 BFGS: 108 15:36:27 -187.123023 0.083566 BFGS: 109 15:36:27 -187.124685 0.052756 BFGS: 110 15:36:27 -187.125885 0.041486 BFGS: 111 15:36:27 -187.126537 0.057062 BFGS: 112 15:36:27 -187.126770 0.054071 BFGS: 113 15:36:28 -187.126995 0.050501 BFGS: 114 15:36:28 -187.127417 0.044610 BFGS: 115 15:36:28 -187.128069 0.039526 BFGS: 116 15:36:28 -187.128951 0.039149 BFGS: 117 15:36:28 -187.129474 0.052050 BFGS: 118 15:36:28 -187.130153 0.045816 BFGS: 119 15:36:29 -187.130673 0.047562 BFGS: 120 15:36:29 -187.131650 0.047403 BFGS: 121 15:36:29 -187.133130 0.062412 BFGS: 122 15:36:29 -187.135161 0.078712 BFGS: 123 15:36:29 -187.137185 0.064166 BFGS: 124 15:36:30 -187.138941 0.085028 BFGS: 125 15:36:30 -187.140205 0.076541 BFGS: 126 15:36:30 -187.141633 0.071972 BFGS: 127 15:36:30 -187.142667 0.043821 BFGS: 128 15:36:31 -187.143242 0.035202 BFGS: 129 15:36:31 -187.143518 0.023958 BFGS: 130 15:36:31 -187.143845 0.036021 BFGS: 131 15:36:31 -187.144310 0.035730 BFGS: 132 15:36:31 -187.144729 0.023030 BFGS: 133 15:36:31 -187.144920 0.019452 BFGS: 134 15:36:32 -187.144984 0.020663 BFGS: 135 15:36:32 -187.145065 0.024602 BFGS: 136 15:36:32 -187.145192 0.025899 BFGS: 137 15:36:32 -187.145414 0.027791 BFGS: 138 15:36:33 -187.145667 0.024084 BFGS: 139 15:36:33 -187.145831 0.019272 BFGS: 140 15:36:33 -187.145895 0.015409 BFGS: 141 15:36:33 -187.145945 0.017517 BFGS: 142 15:36:34 -187.146042 0.027212 BFGS: 143 15:36:34 -187.146238 0.037062 BFGS: 144 15:36:34 -187.146551 0.040605 BFGS: 145 15:36:34 -187.146848 0.028595 BFGS: 146 15:36:34 -187.146959 0.009722 BFGS: 147 15:36:35 -187.146958 0.010179 BFGS: 148 15:36:35 -187.146950 0.009715 BFGS: 149 15:36:35 -187.146943 0.009191 BFGS: 150 15:36:35 -187.146941 0.008916 BFGS: 151 15:36:35 -187.146941 0.008698 BFGS: 152 15:36:35 -187.146942 0.008623 BFGS: 153 15:36:36 -187.146946 0.008748 BFGS: 154 15:36:36 -187.146947 0.008891 BFGS: 155 15:36:36 -187.146947 0.009168 BFGS: 156 15:36:36 -187.146945 0.009352 BFGS: 157 15:36:36 -187.146944 0.009610 BFGS: 158 15:36:37 -187.146942 0.009897 BFGS: 159 15:36:37 -187.146940 0.010349 BFGS: 160 15:36:37 -187.146941 0.010978 BFGS: 161 15:36:37 -187.146949 0.012242 BFGS: 162 15:36:37 -187.146979 0.017951 BFGS: 163 15:36:38 -187.147064 0.024573 BFGS: 164 15:36:38 -187.147228 0.027251 BFGS: 165 15:36:38 -187.147409 0.022596 BFGS: 166 15:36:38 -187.147596 0.009210 BFGS: 167 15:36:38 -187.147622 0.003615 BFGS: 168 15:36:39 -187.147618 0.000262 BFGS: 169 15:36:39 -187.147617 0.000138 BFGS: 170 15:36:39 -187.147616 0.000015 BFGS: 171 15:36:39 -187.147616 0.000005 BFGS: 172 15:36:39 -187.147616 0.000002 BFGS: 173 15:36:39 -187.147616 0.000000 BFGS: 174 15:36:39 -187.147616 0.000000 BFGS: 175 15:36:40 -187.147616 0.000000 Minimization converged after 175 steps. Maximum force component: 5.683202888753175e-09 eV/Angstrom Maximum stress component: 1.492478897978871e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[7.83569494e-01 7.23104798e-01 5.00841607e-01] [2.16430506e-01 2.23104798e-01 9.99158393e-01] [2.16430506e-01 2.76895202e-01 4.99158393e-01] [7.83569494e-01 7.76895202e-01 8.41606520e-04] [7.58636677e-01 1.78631239e-01 6.83476673e-01] [2.41363323e-01 6.78631239e-01 8.16523327e-01] [2.41363323e-01 8.21368761e-01 3.16523327e-01] [7.58636677e-01 3.21368761e-01 1.83476673e-01] [9.22559016e-01 6.62093933e-03 3.90429389e-01] [7.74409837e-02 5.06620939e-01 1.09570611e-01] [7.74409837e-02 9.93379061e-01 6.09570611e-01] [9.22559016e-01 4.93379061e-01 8.90429389e-01] [4.77378392e-01 1.82637499e-01 3.37095039e-01] [5.22621608e-01 6.82637499e-01 1.62904961e-01] [5.22621608e-01 8.17362501e-01 6.62904961e-01] [4.77378392e-01 3.17362501e-01 8.37095039e-01] [8.91291606e-01 4.72283302e-01 3.58356838e-01] [1.08708394e-01 9.72283302e-01 1.41643162e-01] [1.08708394e-01 5.27716698e-01 6.41643162e-01] [8.91291606e-01 2.77166979e-02 8.58356838e-01] [6.84858132e-01 2.83471937e-01 5.21876235e-01] [3.15141868e-01 7.83471937e-01 9.78123765e-01] [3.15141868e-01 7.16528063e-01 4.78123765e-01] [6.84858132e-01 2.16528063e-01 2.18762350e-02] [7.30911433e-01 2.33403246e-01 4.00753334e-01] [2.69088567e-01 7.33403246e-01 9.92466661e-02] [2.69088567e-01 7.66596754e-01 5.99246666e-01] [7.30911433e-01 2.66596754e-01 9.00753334e-01]] cellpar = Cell([[5.353178748924503, 1.8814751456526563e-17, -0.11017894141580224], [-2.384333126160068e-18, 5.5158938525756795, 3.006615997770888e-17], [0.6484541460061144, 6.644893085623523e-17, 13.264887201502228]]) forces = [[ 2.90978187e-09 2.14709187e-09 2.38902011e-09] [-2.90978187e-09 2.14709187e-09 -2.38902011e-09] [-2.90978187e-09 -2.14709187e-09 -2.38902011e-09] [ 2.90978187e-09 -2.14709187e-09 2.38902011e-09] [ 2.68523317e-10 -4.10895103e-09 -5.49863622e-09] [-2.68523317e-10 -4.10895103e-09 5.49863622e-09] [-2.68523317e-10 4.10895103e-09 5.49863622e-09] [ 2.68523317e-10 4.10895103e-09 -5.49863622e-09] [-5.37236452e-09 4.45610744e-09 1.72750797e-10] [ 5.37236452e-09 4.45610744e-09 -1.72750797e-10] [ 5.37236452e-09 -4.45610744e-09 -1.72750797e-10] [-5.37236452e-09 -4.45610744e-09 1.72750797e-10] [ 5.06933288e-09 -1.44429425e-09 1.99391155e-09] [-5.06933288e-09 -1.44429425e-09 -1.99391155e-09] [-5.06933288e-09 1.44429425e-09 -1.99391155e-09] [ 5.06933288e-09 1.44429425e-09 1.99391155e-09] [-1.66358707e-09 1.25665304e-09 8.91880795e-10] [ 1.66358707e-09 1.25665304e-09 -8.91880795e-10] [ 1.66358707e-09 -1.25665304e-09 -8.91880795e-10] [-1.66358707e-09 -1.25665304e-09 8.91880795e-10] [ 3.08990742e-09 3.53858281e-11 -9.03493518e-10] [-3.08990742e-09 3.53858281e-11 9.03493518e-10] [-3.08990742e-09 -3.53858281e-11 9.03493518e-10] [ 3.08990742e-09 -3.53858281e-11 -9.03493518e-10] [ 5.17191652e-09 -5.68320289e-09 -6.27277790e-10] [-5.17191652e-09 -5.68320289e-09 6.27277790e-10] [-5.17191652e-09 5.68320289e-09 6.27277790e-10] [ 5.17191652e-09 5.68320289e-09 -6.27277790e-10]] stress = [ 1.49247890e-10 -1.02875150e-11 6.56578043e-11 3.25733571e-29 6.72152547e-11 7.29190872e-29] energy per atom = -6.580088691929951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0