element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:18 -137.523657 14.3760 BFGS: 1 18:17:18 -140.453047 14.0913 BFGS: 2 18:17:18 -143.164801 13.7851 BFGS: 3 18:17:18 -145.637501 13.5045 BFGS: 4 18:17:18 -148.105235 13.2050 BFGS: 5 18:17:18 -150.571075 12.8713 BFGS: 6 18:17:18 -153.026189 12.5112 BFGS: 7 18:17:19 -155.454348 12.1311 BFGS: 8 18:17:19 -157.846257 11.7330 BFGS: 9 18:17:19 -160.198834 11.3188 BFGS: 10 18:17:19 -162.509859 10.8922 BFGS: 11 18:17:19 -164.773021 10.4561 BFGS: 12 18:17:19 -166.979121 10.0116 BFGS: 13 18:17:19 -169.119183 9.5586 BFGS: 14 18:17:19 -171.184849 9.0962 BFGS: 15 18:17:19 -173.167790 8.6231 BFGS: 16 18:17:19 -175.059845 8.1376 BFGS: 17 18:17:20 -176.853359 7.6375 BFGS: 18 18:17:20 -178.541617 7.1204 BFGS: 19 18:17:20 -180.119469 6.5831 BFGS: 20 18:17:20 -181.584159 6.0217 BFGS: 21 18:17:20 -182.936459 5.4308 BFGS: 22 18:17:20 -184.182235 4.8028 BFGS: 23 18:17:21 -185.331804 4.1500 BFGS: 24 18:17:21 -186.305376 3.7476 BFGS: 25 18:17:21 -187.044972 4.1756 BFGS: 26 18:17:21 -187.381062 5.2239 BFGS: 27 18:17:22 -187.747147 5.6222 BFGS: 28 18:17:22 -188.285687 6.2027 BFGS: 29 18:17:23 -189.532290 6.8748 BFGS: 30 18:17:23 -191.449819 7.4196 BFGS: 31 18:17:24 -195.606445 7.5099 BFGS: 32 18:17:24 -199.957871 7.1272 BFGS: 33 18:17:25 -203.769529 6.4079 BFGS: 34 18:17:25 -207.064905 5.3037 BFGS: 35 18:17:25 -209.565377 4.0443 BFGS: 36 18:17:26 -211.452772 2.9074 BFGS: 37 18:17:26 -212.911414 2.0313 BFGS: 38 18:17:27 -214.096727 1.9135 BFGS: 39 18:17:27 -215.047451 1.5116 BFGS: 40 18:17:27 -215.586097 1.0432 BFGS: 41 18:17:28 -216.217019 1.2088 BFGS: 42 18:17:28 -216.432334 1.4607 BFGS: 43 18:17:29 -216.572082 1.5596 BFGS: 44 18:17:29 -216.728074 1.5444 BFGS: 45 18:17:29 -216.984356 1.4277 BFGS: 46 18:17:29 -217.231769 1.1835 BFGS: 47 18:17:29 -217.427426 0.9244 BFGS: 48 18:17:30 -217.478754 0.9089 BFGS: 49 18:17:30 -217.485489 0.9305 BFGS: 50 18:17:30 -217.487889 0.9475 BFGS: 51 18:17:30 -217.488993 0.9728 BFGS: 52 18:17:30 -217.489037 0.9748 BFGS: 53 18:17:31 -217.491582 0.9865 BFGS: 54 18:17:31 -217.532968 1.1127 BFGS: 55 18:17:31 -217.602432 1.2328 BFGS: 56 18:17:31 -217.756802 1.3643 BFGS: 57 18:17:31 -217.927765 1.4183 BFGS: 58 18:17:32 -218.109013 1.4116 BFGS: 59 18:17:32 -218.291734 1.3480 BFGS: 60 18:17:32 -218.467040 1.2255 BFGS: 61 18:17:32 -218.625804 1.0559 BFGS: 62 18:17:32 -219.488200 4.4512 BFGS: 63 18:17:33 -221.649164 6.2473 BFGS: 64 18:17:33 -224.166418 5.6518 BFGS: 65 18:17:33 -226.127219 3.0115 BFGS: 66 18:17:34 -227.013452 1.1494 BFGS: 67 18:17:34 -227.133295 1.0343 BFGS: 68 18:17:34 -227.319971 0.7057 BFGS: 69 18:17:35 -227.428997 0.3779 BFGS: 70 18:17:35 -227.465411 0.4303 BFGS: 71 18:17:35 -227.468795 0.4164 BFGS: 72 18:17:35 -227.469093 0.4162 BFGS: 73 18:17:35 -227.469133 0.4144 BFGS: 74 18:17:35 -227.469154 0.4137 BFGS: 75 18:17:36 -227.469155 0.4142 BFGS: 76 18:17:36 -227.469156 0.4150 BFGS: 77 18:17:36 -227.469156 0.4151 BFGS: 78 18:17:36 -227.469158 0.4160 BFGS: 79 18:17:36 -227.469161 0.4169 BFGS: 80 18:17:36 -227.469172 0.4187 BFGS: 81 18:17:36 -227.469198 0.4214 BFGS: 82 18:17:36 -227.469268 0.4259 BFGS: 83 18:17:36 -227.469449 0.4330 BFGS: 84 18:17:37 -227.469926 0.4446 BFGS: 85 18:17:37 -227.471169 0.4630 BFGS: 86 18:17:37 -227.474412 0.4923 BFGS: 87 18:17:37 -227.482838 0.5380 BFGS: 88 18:17:37 -227.504582 0.6070 BFGS: 89 18:17:37 -227.556542 0.6964 BFGS: 90 18:17:37 -227.610403 0.7388 BFGS: 91 18:17:37 -227.668284 0.7597 BFGS: 92 18:17:37 -227.729206 0.7683 BFGS: 93 18:17:37 -227.792202 0.7687 BFGS: 94 18:17:38 -227.856492 0.7630 BFGS: 95 18:17:38 -227.921435 0.7525 BFGS: 96 18:17:38 -227.986478 0.7381 BFGS: 97 18:17:38 -228.051132 0.7202 BFGS: 98 18:17:38 -228.114959 0.6994 BFGS: 99 18:17:38 -228.177562 0.6758 BFGS: 100 18:17:39 -228.238577 0.6496 BFGS: 101 18:17:39 -228.297668 0.6211 BFGS: 102 18:17:39 -228.354520 0.5903 BFGS: 103 18:17:39 -228.408835 0.5573 BFGS: 104 18:17:39 -228.460324 0.5221 BFGS: 105 18:17:39 -228.508706 0.4847 BFGS: 106 18:17:39 -228.553699 0.4451 BFGS: 107 18:17:39 -228.595017 0.4031 BFGS: 108 18:17:39 -228.632367 0.3588 BFGS: 109 18:17:39 -228.665438 0.3120 BFGS: 110 18:17:40 -228.693900 0.2624 BFGS: 111 18:17:40 -228.717388 0.2099 BFGS: 112 18:17:40 -228.735488 0.1539 BFGS: 113 18:17:40 -228.747704 0.0935 BFGS: 114 18:17:40 -228.753347 0.0266 BFGS: 115 18:17:40 -228.753733 0.0090 BFGS: 116 18:17:40 -228.753906 0.0046 BFGS: 117 18:17:40 -228.754048 0.0026 BFGS: 118 18:17:40 -228.754062 0.0008 BFGS: 119 18:17:40 -228.754063 0.0005 BFGS: 120 18:17:40 -228.754063 0.0002 BFGS: 121 18:17:41 -228.754063 0.0000 BFGS: 122 18:17:41 -228.754063 0.0000 BFGS: 123 18:17:41 -228.754063 0.0000 BFGS: 124 18:17:41 -228.754063 0.0000 BFGS: 125 18:17:41 -228.754063 0.0000 BFGS: 126 18:17:41 -228.754063 0.0000 BFGS: 127 18:17:41 -228.754063 0.0000 Minimization converged after 127 steps. Maximum force component: 3.971237792467973e-09 eV/Angstrom Maximum stress component: 3.672078794649641e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.22379342e-33 7.19013846e-33 7.70762797e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.04765409e-01 1.04765409e-01 1.04765409e-01] [8.95234591e-01 8.95234591e-01 1.04765409e-01] [8.95234591e-01 1.04765409e-01 8.95234591e-01] [1.04765409e-01 8.95234591e-01 8.95234591e-01] [6.04765409e-01 6.04765409e-01 6.04765409e-01] [3.95234591e-01 3.95234591e-01 6.04765409e-01] [3.95234591e-01 6.04765409e-01 3.95234591e-01] [6.04765409e-01 3.95234591e-01 3.95234591e-01] [1.01936963e-01 1.01936963e-01 2.87374818e-01] [8.98063037e-01 8.98063037e-01 2.87374818e-01] [8.98063037e-01 1.01936963e-01 7.12625182e-01] [1.01936963e-01 8.98063037e-01 7.12625182e-01] [2.87374818e-01 1.01936963e-01 1.01936963e-01] [2.87374818e-01 8.98063037e-01 8.98063037e-01] [7.12625182e-01 8.98063037e-01 1.01936963e-01] [7.12625182e-01 1.01936963e-01 8.98063037e-01] [1.01936963e-01 2.87374818e-01 1.01936963e-01] [8.98063037e-01 2.87374818e-01 8.98063037e-01] [1.01936963e-01 7.12625182e-01 8.98063037e-01] [8.98063037e-01 7.12625182e-01 1.01936963e-01] [6.01936963e-01 6.01936963e-01 7.87374818e-01] [3.98063037e-01 3.98063037e-01 7.87374818e-01] [3.98063037e-01 6.01936963e-01 2.12625182e-01] [6.01936963e-01 3.98063037e-01 2.12625182e-01] [7.87374818e-01 6.01936963e-01 6.01936963e-01] [7.87374818e-01 3.98063037e-01 3.98063037e-01] [2.12625182e-01 3.98063037e-01 6.01936963e-01] [2.12625182e-01 6.01936963e-01 3.98063037e-01] [6.01936963e-01 7.87374818e-01 6.01936963e-01] [3.98063037e-01 7.87374818e-01 3.98063037e-01] [6.01936963e-01 2.12625182e-01 3.98063037e-01] [3.98063037e-01 2.12625182e-01 6.01936963e-01] [5.29735655e-01 8.72438155e-01 7.43755892e-01] [4.70264345e-01 1.27561845e-01 7.43755892e-01] [4.70264345e-01 8.72438155e-01 2.56244108e-01] [5.29735655e-01 1.27561845e-01 2.56244108e-01] [7.43755892e-01 5.29735655e-01 8.72438155e-01] [7.43755892e-01 4.70264345e-01 1.27561845e-01] [2.56244108e-01 4.70264345e-01 8.72438155e-01] [2.56244108e-01 5.29735655e-01 1.27561845e-01] [8.72438155e-01 7.43755892e-01 5.29735655e-01] [1.27561845e-01 7.43755892e-01 4.70264345e-01] [8.72438155e-01 2.56244108e-01 4.70264345e-01] [1.27561845e-01 2.56244108e-01 5.29735655e-01] [8.72438155e-01 5.29735655e-01 7.43755892e-01] [1.27561845e-01 4.70264345e-01 7.43755892e-01] [8.72438155e-01 4.70264345e-01 2.56244108e-01] [1.27561845e-01 5.29735655e-01 2.56244108e-01] [5.29735655e-01 7.43755892e-01 8.72438155e-01] [4.70264345e-01 7.43755892e-01 1.27561845e-01] [4.70264345e-01 2.56244108e-01 8.72438155e-01] [5.29735655e-01 2.56244108e-01 1.27561845e-01] [7.43755892e-01 8.72438155e-01 5.29735655e-01] [7.43755892e-01 1.27561845e-01 4.70264345e-01] [2.56244108e-01 8.72438155e-01 4.70264345e-01] [2.56244108e-01 1.27561845e-01 5.29735655e-01] [2.97356549e-02 3.72438155e-01 2.43755892e-01] [9.70264345e-01 6.27561845e-01 2.43755892e-01] [9.70264345e-01 3.72438155e-01 7.56244108e-01] [2.97356549e-02 6.27561845e-01 7.56244108e-01] [2.43755892e-01 2.97356549e-02 3.72438155e-01] [2.43755892e-01 9.70264345e-01 6.27561845e-01] [7.56244108e-01 9.70264345e-01 3.72438155e-01] [7.56244108e-01 2.97356549e-02 6.27561845e-01] [3.72438155e-01 2.43755892e-01 2.97356549e-02] [6.27561845e-01 2.43755892e-01 9.70264345e-01] [3.72438155e-01 7.56244108e-01 9.70264345e-01] [6.27561845e-01 7.56244108e-01 2.97356549e-02] [3.72438155e-01 2.97356549e-02 2.43755892e-01] [6.27561845e-01 9.70264345e-01 2.43755892e-01] [3.72438155e-01 9.70264345e-01 7.56244108e-01] [6.27561845e-01 2.97356549e-02 7.56244108e-01] [2.97356549e-02 2.43755892e-01 3.72438155e-01] [9.70264345e-01 2.43755892e-01 6.27561845e-01] [9.70264345e-01 7.56244108e-01 3.72438155e-01] [2.97356549e-02 7.56244108e-01 6.27561845e-01] [2.43755892e-01 3.72438155e-01 2.97356549e-02] [2.43755892e-01 6.27561845e-01 9.70264345e-01] [7.56244108e-01 3.72438155e-01 9.70264345e-01] [7.56244108e-01 6.27561845e-01 2.97356549e-02]] cellpar = Cell([[12.347119032172666, -9.132505006923953e-32, 1.06736012052458e-31], [-7.038751948637352e-32, 12.347119032172666, 1.191558399980554e-17], [-1.449027113259667e-32, 1.1915583999805866e-17, 12.347119032172666]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.97123779e-09 3.97123779e-09 3.97123779e-09] [-3.97123779e-09 -3.97123779e-09 3.97123779e-09] [-3.97123779e-09 3.97123779e-09 -3.97123779e-09] [ 3.97123779e-09 -3.97123779e-09 -3.97123779e-09] [ 3.97123779e-09 3.97123779e-09 3.97123779e-09] [-3.97123779e-09 -3.97123779e-09 3.97123779e-09] [-3.97123779e-09 3.97123779e-09 -3.97123779e-09] [ 3.97123779e-09 -3.97123779e-09 -3.97123779e-09] [-2.69764863e-10 -2.69764863e-10 -2.98899830e-09] [ 2.69764863e-10 2.69764863e-10 -2.98899830e-09] [ 2.69764863e-10 -2.69764863e-10 2.98899830e-09] [-2.69764863e-10 2.69764863e-10 2.98899830e-09] [-2.98899830e-09 -2.69764863e-10 -2.69764863e-10] [-2.98899830e-09 2.69764863e-10 2.69764863e-10] [ 2.98899830e-09 2.69764863e-10 -2.69764863e-10] [ 2.98899830e-09 -2.69764863e-10 2.69764863e-10] [-2.69764863e-10 -2.98899830e-09 -2.69764863e-10] [ 2.69764863e-10 -2.98899830e-09 2.69764863e-10] [-2.69764863e-10 2.98899830e-09 2.69764863e-10] [ 2.69764863e-10 2.98899830e-09 -2.69764863e-10] [-2.69764863e-10 -2.69764863e-10 -2.98899830e-09] [ 2.69764863e-10 2.69764863e-10 -2.98899830e-09] [ 2.69764863e-10 -2.69764863e-10 2.98899830e-09] [-2.69764863e-10 2.69764863e-10 2.98899830e-09] [-2.98899830e-09 -2.69764863e-10 -2.69764863e-10] [-2.98899830e-09 2.69764863e-10 2.69764863e-10] [ 2.98899830e-09 2.69764863e-10 -2.69764863e-10] [ 2.98899830e-09 -2.69764863e-10 2.69764863e-10] [-2.69764863e-10 -2.98899830e-09 -2.69764863e-10] [ 2.69764863e-10 -2.98899830e-09 2.69764863e-10] [-2.69764863e-10 2.98899830e-09 2.69764863e-10] [ 2.69764863e-10 2.98899830e-09 -2.69764863e-10] [-6.34795327e-10 1.58242119e-09 4.07386925e-10] [ 6.34795327e-10 -1.58242119e-09 4.07386925e-10] [ 6.34795327e-10 1.58242119e-09 -4.07386925e-10] [-6.34795327e-10 -1.58242119e-09 -4.07386925e-10] [ 4.07386925e-10 -6.34795327e-10 1.58242119e-09] [ 4.07386925e-10 6.34795327e-10 -1.58242119e-09] [-4.07386925e-10 6.34795327e-10 1.58242119e-09] [-4.07386925e-10 -6.34795327e-10 -1.58242119e-09] [ 1.58242119e-09 4.07386925e-10 -6.34795327e-10] [-1.58242119e-09 4.07386925e-10 6.34795327e-10] [ 1.58242119e-09 -4.07386925e-10 6.34795327e-10] [-1.58242119e-09 -4.07386925e-10 -6.34795327e-10] [ 1.58242119e-09 -6.34795327e-10 4.07386925e-10] [-1.58242119e-09 6.34795327e-10 4.07386925e-10] [ 1.58242119e-09 6.34795327e-10 -4.07386925e-10] [-1.58242119e-09 -6.34795327e-10 -4.07386925e-10] [-6.34795327e-10 4.07386925e-10 1.58242119e-09] [ 6.34795327e-10 4.07386925e-10 -1.58242119e-09] [ 6.34795327e-10 -4.07386925e-10 1.58242119e-09] [-6.34795327e-10 -4.07386925e-10 -1.58242119e-09] [ 4.07386925e-10 1.58242119e-09 -6.34795327e-10] [ 4.07386925e-10 -1.58242119e-09 6.34795327e-10] [-4.07386925e-10 1.58242119e-09 6.34795327e-10] [-4.07386925e-10 -1.58242119e-09 -6.34795327e-10] [-6.34795327e-10 1.58242119e-09 4.07386925e-10] [ 6.34795327e-10 -1.58242119e-09 4.07386925e-10] [ 6.34795327e-10 1.58242119e-09 -4.07386925e-10] [-6.34795327e-10 -1.58242119e-09 -4.07386925e-10] [ 4.07386925e-10 -6.34795327e-10 1.58242119e-09] [ 4.07386925e-10 6.34795327e-10 -1.58242119e-09] [-4.07386925e-10 6.34795327e-10 1.58242119e-09] [-4.07386925e-10 -6.34795327e-10 -1.58242119e-09] [ 1.58242119e-09 4.07386925e-10 -6.34795327e-10] [-1.58242119e-09 4.07386925e-10 6.34795327e-10] [ 1.58242119e-09 -4.07386925e-10 6.34795327e-10] [-1.58242119e-09 -4.07386925e-10 -6.34795327e-10] [ 1.58242119e-09 -6.34795327e-10 4.07386925e-10] [-1.58242119e-09 6.34795327e-10 4.07386925e-10] [ 1.58242119e-09 6.34795327e-10 -4.07386925e-10] [-1.58242119e-09 -6.34795327e-10 -4.07386925e-10] [-6.34795327e-10 4.07386925e-10 1.58242119e-09] [ 6.34795327e-10 4.07386925e-10 -1.58242119e-09] [ 6.34795327e-10 -4.07386925e-10 1.58242119e-09] [-6.34795327e-10 -4.07386925e-10 -1.58242119e-09] [ 4.07386925e-10 1.58242119e-09 -6.34795327e-10] [ 4.07386925e-10 -1.58242119e-09 6.34795327e-10] [-4.07386925e-10 1.58242119e-09 6.34795327e-10] [-4.07386925e-10 -1.58242119e-09 -6.34795327e-10]] stress = [-3.67207879e-12 -3.67207879e-12 -3.67207879e-12 -5.34675027e-28 2.29465130e-61 8.16001130e-60] energy per atom = -2.7896836920826966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0