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 23:48:37 -133.695400 0.4481 BFGS: 1 23:48:37 -133.762490 0.3227 BFGS: 2 23:48:37 -133.884418 0.1460 BFGS: 3 23:48:37 -133.888899 0.1414 BFGS: 4 23:48:37 -133.891252 0.1325 BFGS: 5 23:48:37 -133.894664 0.1359 BFGS: 6 23:48:37 -133.903267 0.1993 BFGS: 7 23:48:37 -133.919551 0.2977 BFGS: 8 23:48:37 -133.935610 0.3038 BFGS: 9 23:48:37 -133.951118 0.2384 BFGS: 10 23:48:37 -133.962433 0.1090 BFGS: 11 23:48:37 -133.967140 0.0883 BFGS: 12 23:48:37 -133.970788 0.0711 BFGS: 13 23:48:37 -133.973931 0.1002 BFGS: 14 23:48:37 -133.979231 0.1274 BFGS: 15 23:48:37 -133.983979 0.0922 BFGS: 16 23:48:37 -133.986885 0.0777 BFGS: 17 23:48:38 -133.988516 0.0728 BFGS: 18 23:48:38 -133.990784 0.1017 BFGS: 19 23:48:38 -133.995835 0.1619 BFGS: 20 23:48:38 -134.015477 0.2210 BFGS: 21 23:48:38 -134.035791 0.2678 BFGS: 22 23:48:38 -134.049023 0.2731 BFGS: 23 23:48:38 -134.062241 0.2590 BFGS: 24 23:48:38 -134.074919 0.2326 BFGS: 25 23:48:38 -134.086421 0.1996 BFGS: 26 23:48:38 -134.104417 0.1648 BFGS: 27 23:48:38 -134.112420 0.1368 BFGS: 28 23:48:38 -134.119197 0.1108 BFGS: 29 23:48:38 -134.124992 0.0895 BFGS: 30 23:48:38 -134.127670 0.0760 BFGS: 31 23:48:38 -134.132067 0.0782 BFGS: 32 23:48:38 -134.136330 0.0789 BFGS: 33 23:48:38 -134.140151 0.0821 BFGS: 34 23:48:38 -134.144015 0.0838 BFGS: 35 23:48:39 -134.147893 0.0848 BFGS: 36 23:48:39 -134.151989 0.0893 BFGS: 37 23:48:39 -134.156338 0.0935 BFGS: 38 23:48:39 -134.161031 0.0968 BFGS: 39 23:48:39 -134.166796 0.1010 BFGS: 40 23:48:39 -134.172825 0.0944 BFGS: 41 23:48:39 -134.180118 0.0942 BFGS: 42 23:48:39 -134.186399 0.0655 BFGS: 43 23:48:39 -134.190539 0.0739 BFGS: 44 23:48:39 -134.192132 0.0399 BFGS: 45 23:48:39 -134.193693 0.0334 BFGS: 46 23:48:39 -134.194451 0.0316 BFGS: 47 23:48:39 -134.194920 0.0296 BFGS: 48 23:48:39 -134.195657 0.0317 BFGS: 49 23:48:39 -134.196830 0.0444 BFGS: 50 23:48:39 -134.198978 0.0674 BFGS: 51 23:48:39 -134.201358 0.0701 BFGS: 52 23:48:40 -134.203149 0.0585 BFGS: 53 23:48:40 -134.204477 0.0392 BFGS: 54 23:48:40 -134.205233 0.0159 BFGS: 55 23:48:40 -134.205380 0.0077 BFGS: 56 23:48:40 -134.205409 0.0051 BFGS: 57 23:48:40 -134.205413 0.0054 BFGS: 58 23:48:40 -134.205413 0.0054 BFGS: 59 23:48:40 -134.205413 0.0053 BFGS: 60 23:48:40 -134.205414 0.0052 BFGS: 61 23:48:40 -134.205420 0.0054 BFGS: 62 23:48:40 -134.205440 0.0096 BFGS: 63 23:48:40 -134.205497 0.0162 BFGS: 64 23:48:40 -134.205648 0.0261 BFGS: 65 23:48:40 -134.205858 0.0328 BFGS: 66 23:48:40 -134.206105 0.0364 BFGS: 67 23:48:40 -134.206381 0.0380 BFGS: 68 23:48:41 -134.206668 0.0381 BFGS: 69 23:48:41 -134.206969 0.0370 BFGS: 70 23:48:41 -134.207270 0.0352 BFGS: 71 23:48:41 -134.207563 0.0327 BFGS: 72 23:48:41 -134.207842 0.0299 BFGS: 73 23:48:41 -134.208104 0.0268 BFGS: 74 23:48:41 -134.208346 0.0236 BFGS: 75 23:48:41 -134.208567 0.0205 BFGS: 76 23:48:41 -134.208767 0.0173 BFGS: 77 23:48:41 -134.208947 0.0143 BFGS: 78 23:48:41 -134.209106 0.0115 BFGS: 79 23:48:41 -134.209247 0.0089 BFGS: 80 23:48:41 -134.209370 0.0064 BFGS: 81 23:48:41 -134.209478 0.0047 BFGS: 82 23:48:41 -134.209570 0.0035 BFGS: 83 23:48:41 -134.209649 0.0025 BFGS: 84 23:48:42 -134.209715 0.0016 BFGS: 85 23:48:42 -134.209770 0.0018 BFGS: 86 23:48:42 -134.209814 0.0022 BFGS: 87 23:48:42 -134.209845 0.0017 BFGS: 88 23:48:42 -134.209850 0.0011 BFGS: 89 23:48:42 -134.209850 0.0003 BFGS: 90 23:48:42 -134.209849 0.0000 BFGS: 91 23:48:42 -134.209848 0.0000 BFGS: 92 23:48:42 -134.209848 0.0000 BFGS: 93 23:48:42 -134.209848 0.0000 BFGS: 94 23:48:42 -134.209848 0.0000 BFGS: 95 23:48:42 -134.209848 0.0000 BFGS: 96 23:48:42 -134.209848 0.0000 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