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 16:30:25 -137.523657 14.376017 BFGS: 1 16:30:25 -140.453047 14.091306 BFGS: 2 16:30:25 -143.164801 13.785071 BFGS: 3 16:30:25 -145.637501 13.504466 BFGS: 4 16:30:25 -148.105235 13.205033 BFGS: 5 16:30:25 -150.571075 12.871295 BFGS: 6 16:30:25 -153.026189 12.511212 BFGS: 7 16:30:25 -155.454348 12.131088 BFGS: 8 16:30:25 -157.846257 11.732987 BFGS: 9 16:30:25 -160.198834 11.318850 BFGS: 10 16:30:25 -162.509859 10.892248 BFGS: 11 16:30:26 -164.773021 10.456146 BFGS: 12 16:30:26 -166.979121 10.011629 BFGS: 13 16:30:26 -169.119183 9.558562 BFGS: 14 16:30:26 -171.184849 9.096164 BFGS: 15 16:30:26 -173.167790 8.623096 BFGS: 16 16:30:26 -175.059845 8.137587 BFGS: 17 16:30:26 -176.853359 7.637516 BFGS: 18 16:30:26 -178.541617 7.120368 BFGS: 19 16:30:26 -180.119469 6.583080 BFGS: 20 16:30:26 -181.584159 6.021698 BFGS: 21 16:30:26 -182.936459 5.430835 BFGS: 22 16:30:26 -184.182235 4.802849 BFGS: 23 16:30:27 -185.331804 4.150016 BFGS: 24 16:30:27 -186.305376 3.747558 BFGS: 25 16:30:27 -187.044972 4.175607 BFGS: 26 16:30:27 -187.381062 5.223948 BFGS: 27 16:30:27 -187.747147 5.622181 BFGS: 28 16:30:27 -188.285687 6.202700 BFGS: 29 16:30:27 -189.532290 6.874776 BFGS: 30 16:30:27 -191.449819 7.419568 BFGS: 31 16:30:27 -195.606445 7.509885 BFGS: 32 16:30:27 -199.957871 7.127212 BFGS: 33 16:30:27 -203.769529 6.407911 BFGS: 34 16:30:27 -207.064905 5.303664 BFGS: 35 16:30:27 -209.565377 4.044294 BFGS: 36 16:30:27 -211.452772 2.907401 BFGS: 37 16:30:27 -212.911414 2.031322 BFGS: 38 16:30:28 -214.096727 1.913547 BFGS: 39 16:30:28 -215.047451 1.511648 BFGS: 40 16:30:28 -215.586097 1.043239 BFGS: 41 16:30:28 -216.217019 1.208772 BFGS: 42 16:30:28 -216.432334 1.460675 BFGS: 43 16:30:28 -216.572082 1.559551 BFGS: 44 16:30:28 -216.728074 1.544388 BFGS: 45 16:30:28 -216.984356 1.427695 BFGS: 46 16:30:28 -217.231769 1.183467 BFGS: 47 16:30:28 -217.427426 0.924444 BFGS: 48 16:30:29 -217.478754 0.908941 BFGS: 49 16:30:29 -217.485489 0.930516 BFGS: 50 16:30:29 -217.487889 0.947527 BFGS: 51 16:30:29 -217.488993 0.972803 BFGS: 52 16:30:29 -217.489037 0.974834 BFGS: 53 16:30:29 -217.491582 0.986495 BFGS: 54 16:30:29 -217.532968 1.112717 BFGS: 55 16:30:29 -217.602432 1.232844 BFGS: 56 16:30:29 -217.756802 1.364257 BFGS: 57 16:30:30 -217.927765 1.418255 BFGS: 58 16:30:30 -218.109013 1.411602 BFGS: 59 16:30:30 -218.291734 1.348047 BFGS: 60 16:30:30 -218.467040 1.225537 BFGS: 61 16:30:30 -218.625804 1.055930 BFGS: 62 16:30:30 -219.488200 4.451172 BFGS: 63 16:30:30 -221.649164 6.247300 BFGS: 64 16:30:31 -224.166418 5.651818 BFGS: 65 16:30:31 -226.127219 3.011455 BFGS: 66 16:30:31 -227.013452 1.149366 BFGS: 67 16:30:31 -227.133295 1.034303 BFGS: 68 16:30:31 -227.319971 0.705728 BFGS: 69 16:30:31 -227.428997 0.377913 BFGS: 70 16:30:31 -227.465411 0.430252 BFGS: 71 16:30:31 -227.468795 0.416448 BFGS: 72 16:30:31 -227.469093 0.416209 BFGS: 73 16:30:32 -227.469133 0.414383 BFGS: 74 16:30:32 -227.469154 0.413726 BFGS: 75 16:30:32 -227.469155 0.414159 BFGS: 76 16:30:32 -227.469156 0.415046 BFGS: 77 16:30:32 -227.469156 0.415098 BFGS: 78 16:30:32 -227.469158 0.415976 BFGS: 79 16:30:32 -227.469161 0.416895 BFGS: 80 16:30:32 -227.469172 0.418686 BFGS: 81 16:30:32 -227.469198 0.421390 BFGS: 82 16:30:32 -227.469268 0.425871 BFGS: 83 16:30:32 -227.469449 0.433022 BFGS: 84 16:30:32 -227.469926 0.444562 BFGS: 85 16:30:32 -227.471169 0.463001 BFGS: 86 16:30:32 -227.474412 0.492279 BFGS: 87 16:30:33 -227.482838 0.537995 BFGS: 88 16:30:33 -227.504582 0.607035 BFGS: 89 16:30:33 -227.556542 0.696436 BFGS: 90 16:30:33 -227.610403 0.738784 BFGS: 91 16:30:33 -227.668284 0.759706 BFGS: 92 16:30:33 -227.729206 0.768309 BFGS: 93 16:30:34 -227.792202 0.768693 BFGS: 94 16:30:34 -227.856492 0.763014 BFGS: 95 16:30:34 -227.921435 0.752545 BFGS: 96 16:30:34 -227.986478 0.738104 BFGS: 97 16:30:34 -228.051132 0.720248 BFGS: 98 16:30:34 -228.114959 0.699374 BFGS: 99 16:30:34 -228.177562 0.675767 BFGS: 100 16:30:34 -228.238577 0.649633 BFGS: 101 16:30:34 -228.297668 0.621119 BFGS: 102 16:30:34 -228.354520 0.590324 BFGS: 103 16:30:34 -228.408835 0.557309 BFGS: 104 16:30:35 -228.460324 0.522101 BFGS: 105 16:30:35 -228.508706 0.484695 BFGS: 106 16:30:35 -228.553699 0.445060 BFGS: 107 16:30:35 -228.595017 0.403133 BFGS: 108 16:30:35 -228.632367 0.358820 BFGS: 109 16:30:35 -228.665438 0.311983 BFGS: 110 16:30:35 -228.693900 0.262430 BFGS: 111 16:30:35 -228.717388 0.209874 BFGS: 112 16:30:35 -228.735488 0.153861 BFGS: 113 16:30:35 -228.747704 0.093539 BFGS: 114 16:30:35 -228.753347 0.026631 BFGS: 115 16:30:35 -228.753733 0.009015 BFGS: 116 16:30:35 -228.753906 0.004634 BFGS: 117 16:30:35 -228.754048 0.002571 BFGS: 118 16:30:35 -228.754062 0.000835 BFGS: 119 16:30:36 -228.754063 0.000546 BFGS: 120 16:30:36 -228.754063 0.000174 BFGS: 121 16:30:36 -228.754063 0.000014 BFGS: 122 16:30:36 -228.754063 0.000005 BFGS: 123 16:30:36 -228.754063 0.000001 BFGS: 124 16:30:36 -228.754063 0.000000 BFGS: 125 16:30:36 -228.754063 0.000000 BFGS: 126 16:30:36 -228.754063 0.000000 BFGS: 127 16:30:36 -228.754063 0.000000 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