element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 10:17:03 -133.695400 0.448074 BFGS: 1 10:17:03 -133.762490 0.322692 BFGS: 2 10:17:04 -133.884418 0.146008 BFGS: 3 10:17:05 -133.888899 0.141411 BFGS: 4 10:17:05 -133.891252 0.132487 BFGS: 5 10:17:06 -133.894664 0.135898 BFGS: 6 10:17:06 -133.903267 0.199295 BFGS: 7 10:17:07 -133.919551 0.297669 BFGS: 8 10:17:07 -133.935610 0.303821 BFGS: 9 10:17:08 -133.951118 0.238363 BFGS: 10 10:17:08 -133.962433 0.108958 BFGS: 11 10:17:09 -133.967140 0.088261 BFGS: 12 10:17:09 -133.970788 0.071097 BFGS: 13 10:17:10 -133.973931 0.100166 BFGS: 14 10:17:11 -133.979231 0.127362 BFGS: 15 10:17:11 -133.983979 0.092150 BFGS: 16 10:17:12 -133.986885 0.077722 BFGS: 17 10:17:13 -133.988516 0.072847 BFGS: 18 10:17:13 -133.990784 0.101668 BFGS: 19 10:17:14 -133.995835 0.161938 BFGS: 20 10:17:15 -134.015477 0.221048 BFGS: 21 10:17:16 -134.035791 0.267809 BFGS: 22 10:17:16 -134.049023 0.273138 BFGS: 23 10:17:17 -134.062241 0.258954 BFGS: 24 10:17:17 -134.074919 0.232631 BFGS: 25 10:17:18 -134.086421 0.199650 BFGS: 26 10:17:19 -134.104417 0.164768 BFGS: 27 10:17:19 -134.112420 0.136762 BFGS: 28 10:17:20 -134.119197 0.110756 BFGS: 29 10:17:21 -134.124992 0.089489 BFGS: 30 10:17:21 -134.127670 0.076000 BFGS: 31 10:17:22 -134.132067 0.078153 BFGS: 32 10:17:22 -134.136330 0.078889 BFGS: 33 10:17:23 -134.140151 0.082150 BFGS: 34 10:17:23 -134.144015 0.083758 BFGS: 35 10:17:24 -134.147893 0.084788 BFGS: 36 10:17:24 -134.151989 0.089327 BFGS: 37 10:17:25 -134.156338 0.093477 BFGS: 38 10:17:25 -134.161031 0.096839 BFGS: 39 10:17:26 -134.166796 0.100978 BFGS: 40 10:17:26 -134.172825 0.094446 BFGS: 41 10:17:26 -134.180118 0.094236 BFGS: 42 10:17:27 -134.186399 0.065463 BFGS: 43 10:17:28 -134.190539 0.073906 BFGS: 44 10:17:28 -134.192132 0.039896 BFGS: 45 10:17:29 -134.193693 0.033412 BFGS: 46 10:17:29 -134.194451 0.031591 BFGS: 47 10:17:30 -134.194920 0.029623 BFGS: 48 10:17:31 -134.195657 0.031740 BFGS: 49 10:17:31 -134.196830 0.044448 BFGS: 50 10:17:32 -134.198978 0.067375 BFGS: 51 10:17:32 -134.201358 0.070142 BFGS: 52 10:17:33 -134.203149 0.058514 BFGS: 53 10:17:34 -134.204477 0.039217 BFGS: 54 10:17:34 -134.205233 0.015888 BFGS: 55 10:17:35 -134.205380 0.007729 BFGS: 56 10:17:36 -134.205409 0.005121 BFGS: 57 10:17:37 -134.205413 0.005419 BFGS: 58 10:17:37 -134.205413 0.005392 BFGS: 59 10:17:38 -134.205413 0.005318 BFGS: 60 10:17:38 -134.205414 0.005187 BFGS: 61 10:17:39 -134.205420 0.005429 BFGS: 62 10:17:40 -134.205440 0.009613 BFGS: 63 10:17:40 -134.205497 0.016201 BFGS: 64 10:17:41 -134.205648 0.026129 BFGS: 65 10:17:42 -134.205858 0.032801 BFGS: 66 10:17:42 -134.206105 0.036436 BFGS: 67 10:17:43 -134.206381 0.038004 BFGS: 68 10:17:44 -134.206668 0.038072 BFGS: 69 10:17:44 -134.206969 0.037026 BFGS: 70 10:17:45 -134.207270 0.035161 BFGS: 71 10:17:46 -134.207563 0.032710 BFGS: 72 10:17:46 -134.207842 0.029873 BFGS: 73 10:17:47 -134.208104 0.026809 BFGS: 74 10:17:48 -134.208346 0.023641 BFGS: 75 10:17:48 -134.208567 0.020464 BFGS: 76 10:17:49 -134.208767 0.017349 BFGS: 77 10:17:49 -134.208947 0.014350 BFGS: 78 10:17:50 -134.209106 0.011507 BFGS: 79 10:17:51 -134.209247 0.008853 BFGS: 80 10:17:51 -134.209370 0.006416 BFGS: 81 10:17:52 -134.209478 0.004659 BFGS: 82 10:17:52 -134.209570 0.003545 BFGS: 83 10:17:53 -134.209649 0.002534 BFGS: 84 10:17:53 -134.209715 0.001634 BFGS: 85 10:17:54 -134.209770 0.001753 BFGS: 86 10:17:55 -134.209814 0.002157 BFGS: 87 10:17:55 -134.209845 0.001739 BFGS: 88 10:17:56 -134.209850 0.001059 BFGS: 89 10:17:56 -134.209850 0.000335 BFGS: 90 10:17:57 -134.209849 0.000040 BFGS: 91 10:17:57 -134.209848 0.000011 BFGS: 92 10:17:58 -134.209848 0.000007 BFGS: 93 10:17:58 -134.209848 0.000001 BFGS: 94 10:17:59 -134.209848 0.000000 BFGS: 95 10:18:00 -134.209848 0.000000 BFGS: 96 10:18:00 -134.209848 0.000000 Minimization converged after 96 steps. Maximum force component: 9.149667307212372e-09 eV/Angstrom Maximum stress component: 1.751071973183324e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.25598033e-01 1.15213715e-32 7.06054719e-01] [1.00000000e+00 6.25598033e-01 7.06054719e-01] [3.74401967e-01 3.74401967e-01 7.06054719e-01] [3.74401967e-01 5.04626789e-33 2.06054719e-01] [1.00000000e+00 3.74401967e-01 2.06054719e-01] [6.25598033e-01 6.25598033e-01 2.06054719e-01] [4.99752524e-01 5.10715995e-33 5.10368935e-01] [1.00000000e+00 4.99752524e-01 5.10368935e-01] [5.00247476e-01 5.00247476e-01 5.10368935e-01] [5.00247476e-01 0.00000000e+00 1.03689348e-02] [1.00000000e+00 5.00247476e-01 1.03689348e-02] [4.99752524e-01 4.99752524e-01 1.03689348e-02] [8.39379688e-01 1.33283123e-01 9.71035998e-01] [8.66716877e-01 7.06096565e-01 9.71035998e-01] [2.93903435e-01 1.60620312e-01 9.71035998e-01] [1.60620312e-01 8.66716877e-01 4.71035998e-01] [1.33283123e-01 2.93903435e-01 4.71035998e-01] [7.06096565e-01 8.39379688e-01 4.71035998e-01] [8.66716877e-01 1.60620312e-01 4.71035998e-01] [2.93903435e-01 1.33283123e-01 4.71035998e-01] [8.39379688e-01 7.06096565e-01 4.71035998e-01] [1.33283123e-01 8.39379688e-01 9.71035998e-01] [7.06096565e-01 8.66716877e-01 9.71035998e-01] [1.60620312e-01 2.93903435e-01 9.71035998e-01] [6.25260845e-01 0.00000000e+00 5.66982085e-01] [1.00000000e+00 6.25260845e-01 5.66982085e-01] [3.74739155e-01 3.74739155e-01 5.66982085e-01] [3.74739155e-01 1.28891200e-32 6.69820851e-02] [1.00000000e+00 3.74739155e-01 6.69820851e-02] [6.25260845e-01 6.25260845e-01 6.69820851e-02] [2.85206623e-01 1.41507820e-32 4.24522264e-01] [1.00000000e+00 2.85206623e-01 4.24522264e-01] [7.14793377e-01 7.14793377e-01 4.24522264e-01] [7.14793377e-01 0.00000000e+00 9.24522264e-01] [1.00000000e+00 7.14793377e-01 9.24522264e-01] [2.85206623e-01 2.85206623e-01 9.24522264e-01]] cellpar = Cell([[7.3156537496479945, 2.5465454818446506e-18, 3.452143382709936e-38], [-3.6578268748239973, 6.33554199248604, 3.3076976945204852e-37], [-3.64424280243883e-37, -1.9657425703417628e-36, 7.189543926084049]]) forces = [[ 5.76739323e-09 2.00760310e-27 7.71790383e-09] [-2.88369661e-09 4.99470905e-09 7.71790383e-09] [-2.88369661e-09 -4.99470905e-09 7.71790383e-09] [-5.76739323e-09 -2.00739486e-27 7.71790383e-09] [ 2.88369661e-09 -4.99470905e-09 7.71790383e-09] [ 2.88369661e-09 4.99470905e-09 7.71790383e-09] [ 1.57521853e-09 5.48534583e-28 -2.41166755e-09] [-7.87609267e-10 1.36417927e-09 -2.41166755e-09] [-7.87609267e-10 -1.36417927e-09 -2.41166755e-09] [-1.57521853e-09 -5.48742828e-28 -2.41166755e-09] [ 7.87609267e-10 -1.36417927e-09 -2.41166755e-09] [ 7.87609267e-10 1.36417927e-09 -2.41166755e-09] [-1.07117915e-09 4.10515559e-09 -2.02694512e-10] [-3.01957945e-09 -2.98024615e-09 -2.02694512e-10] [ 4.09075860e-09 -1.12490943e-09 -2.02694512e-10] [ 1.07117915e-09 -4.10515559e-09 -2.02694512e-10] [ 3.01957945e-09 2.98024615e-09 -2.02694512e-10] [-4.09075860e-09 1.12490943e-09 -2.02694512e-10] [-4.09075860e-09 -1.12490943e-09 -2.02694512e-10] [ 1.07117915e-09 4.10515559e-09 -2.02694512e-10] [ 3.01957945e-09 -2.98024615e-09 -2.02694512e-10] [ 4.09075860e-09 1.12490943e-09 -2.02694512e-10] [-1.07117915e-09 -4.10515559e-09 -2.02694512e-10] [-3.01957945e-09 2.98024615e-09 -2.02694512e-10] [ 1.12558744e-09 3.90978845e-28 -6.30846006e-09] [-5.62793722e-10 9.74787321e-10 -6.30846006e-09] [-5.62793722e-10 -9.74787321e-10 -6.30846006e-09] [-1.12558744e-09 -3.90978845e-28 -6.30846006e-09] [ 5.62793722e-10 -9.74787321e-10 -6.30846006e-09] [ 5.62793722e-10 9.74787321e-10 -6.30846006e-09] [-9.14966731e-09 -3.18412420e-27 1.40761317e-09] [ 4.57483365e-09 -7.92384432e-09 1.40761317e-09] [ 4.57483365e-09 7.92384432e-09 1.40761317e-09] [ 9.14966731e-09 3.18495718e-27 1.40761317e-09] [-4.57483365e-09 7.92384432e-09 1.40761317e-09] [-4.57483365e-09 -7.92384432e-09 1.40761317e-09]] stress = [-1.54030515e-10 -1.54030515e-10 -1.75107197e-10 2.34219484e-47 1.23891186e-47 5.26138576e-26] energy per atom = -3.6923574824227976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0