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 17:21:18 -137.523657 14.376017 BFGS: 1 17:21:18 -140.453047 14.091306 BFGS: 2 17:21:19 -143.164801 13.785071 BFGS: 3 17:21:19 -145.637501 13.504466 BFGS: 4 17:21:19 -148.105235 13.205033 BFGS: 5 17:21:20 -150.571075 12.871295 BFGS: 6 17:21:21 -153.026189 12.511212 BFGS: 7 17:21:21 -155.454348 12.131088 BFGS: 8 17:21:22 -157.846257 11.732987 BFGS: 9 17:21:24 -160.198834 11.318850 BFGS: 10 17:21:25 -162.509859 10.892248 BFGS: 11 17:21:26 -164.773021 10.456146 BFGS: 12 17:21:27 -166.979121 10.011629 BFGS: 13 17:21:27 -169.119183 9.558562 BFGS: 14 17:21:28 -171.184849 9.096164 BFGS: 15 17:21:29 -173.167790 8.623096 BFGS: 16 17:21:30 -175.059845 8.137587 BFGS: 17 17:21:30 -176.853359 7.637516 BFGS: 18 17:21:33 -178.541617 7.120368 BFGS: 19 17:21:33 -180.119469 6.583080 BFGS: 20 17:21:34 -181.584159 6.021698 BFGS: 21 17:21:34 -182.936459 5.430835 BFGS: 22 17:21:35 -184.182235 4.802849 BFGS: 23 17:21:35 -185.331804 4.150016 BFGS: 24 17:21:35 -186.305376 3.747558 BFGS: 25 17:21:36 -187.044972 4.175607 BFGS: 26 17:21:36 -187.381062 5.223948 BFGS: 27 17:21:36 -187.747147 5.622181 BFGS: 28 17:21:37 -188.285687 6.202700 BFGS: 29 17:21:37 -189.532290 6.874776 BFGS: 30 17:21:38 -191.449819 7.419568 BFGS: 31 17:21:39 -195.606445 7.509885 BFGS: 32 17:21:39 -199.957871 7.127212 BFGS: 33 17:21:40 -203.769529 6.407911 BFGS: 34 17:21:40 -207.064905 5.303663 BFGS: 35 17:21:41 -209.565377 4.044293 BFGS: 36 17:21:41 -211.452772 2.907401 BFGS: 37 17:21:41 -212.911414 2.031322 BFGS: 38 17:21:42 -214.096727 1.913547 BFGS: 39 17:21:42 -215.047451 1.511648 BFGS: 40 17:21:42 -215.586097 1.043239 BFGS: 41 17:21:43 -216.217019 1.208772 BFGS: 42 17:21:44 -216.432334 1.460675 BFGS: 43 17:21:45 -216.572082 1.559551 BFGS: 44 17:21:46 -216.728074 1.544388 BFGS: 45 17:21:47 -216.984356 1.427695 BFGS: 46 17:21:48 -217.231770 1.183467 BFGS: 47 17:21:49 -217.427426 0.924444 BFGS: 48 17:21:50 -217.478754 0.908941 BFGS: 49 17:21:51 -217.485489 0.930516 BFGS: 50 17:21:52 -217.487890 0.947526 BFGS: 51 17:21:53 -217.488993 0.972803 BFGS: 52 17:21:54 -217.489037 0.974834 BFGS: 53 17:21:55 -217.491582 0.986495 BFGS: 54 17:21:55 -217.532967 1.112715 BFGS: 55 17:21:56 -217.602429 1.232839 BFGS: 56 17:21:57 -217.756795 1.364251 BFGS: 57 17:21:59 -217.927756 1.418249 BFGS: 58 17:22:00 -218.109000 1.411596 BFGS: 59 17:22:01 -218.291718 1.348042 BFGS: 60 17:22:03 -218.467021 1.225534 BFGS: 61 17:22:04 -218.625783 1.055933 BFGS: 62 17:22:05 -219.488184 4.451186 BFGS: 63 17:22:07 -221.649146 6.247299 BFGS: 64 17:22:09 -224.166392 5.651799 BFGS: 65 17:22:11 -226.127184 3.011430 BFGS: 66 17:22:12 -227.013408 1.149344 BFGS: 67 17:22:14 -227.133248 1.034278 BFGS: 68 17:22:15 -227.319921 0.705691 BFGS: 69 17:22:16 -227.428939 0.377899 BFGS: 70 17:22:18 -227.465350 0.430256 BFGS: 71 17:22:19 -227.468734 0.416452 BFGS: 72 17:22:21 -227.469031 0.416213 BFGS: 73 17:22:22 -227.469071 0.414388 BFGS: 74 17:22:23 -227.469092 0.413731 BFGS: 75 17:22:24 -227.469093 0.414164 BFGS: 76 17:22:25 -227.469094 0.415048 BFGS: 77 17:22:26 -227.469094 0.415098 BFGS: 78 17:22:29 -227.469096 0.415967 BFGS: 79 17:22:30 -227.469099 0.416875 BFGS: 80 17:22:31 -227.469110 0.418645 BFGS: 81 17:22:32 -227.469135 0.421317 BFGS: 82 17:22:33 -227.469204 0.425746 BFGS: 83 17:22:33 -227.469381 0.432813 BFGS: 84 17:22:34 -227.469846 0.444220 BFGS: 85 17:22:35 -227.471060 0.462449 BFGS: 86 17:22:36 -227.474227 0.491406 BFGS: 87 17:22:37 -227.482459 0.536652 BFGS: 88 17:22:38 -227.503707 0.605087 BFGS: 89 17:22:38 -227.555603 0.696305 BFGS: 90 17:22:39 -227.609366 0.739233 BFGS: 91 17:22:39 -227.667225 0.760382 BFGS: 92 17:22:40 -227.728170 0.769082 BFGS: 93 17:22:41 -227.791213 0.769506 BFGS: 94 17:22:41 -227.855563 0.763835 BFGS: 95 17:22:43 -227.920572 0.753358 BFGS: 96 17:22:44 -227.985681 0.738898 BFGS: 97 17:22:44 -228.050398 0.721020 BFGS: 98 17:22:44 -228.114283 0.700121 BFGS: 99 17:22:45 -228.176937 0.676490 BFGS: 100 17:22:45 -228.237997 0.650336 BFGS: 101 17:22:46 -228.297126 0.621805 BFGS: 102 17:22:47 -228.354010 0.590997 BFGS: 103 17:22:47 -228.408351 0.557975 BFGS: 104 17:22:47 -228.459864 0.522764 BFGS: 105 17:22:47 -228.508266 0.485362 BFGS: 106 17:22:48 -228.553279 0.445737 BFGS: 107 17:22:50 -228.594619 0.403827 BFGS: 108 17:22:51 -228.631992 0.359537 BFGS: 109 17:22:52 -228.665093 0.312731 BFGS: 110 17:22:53 -228.693590 0.263218 BFGS: 111 17:22:54 -228.717124 0.210714 BFGS: 112 17:22:54 -228.735282 0.154770 BFGS: 113 17:22:55 -228.747573 0.094545 BFGS: 114 17:22:55 -228.753318 0.027817 BFGS: 115 17:22:56 -228.753733 0.009062 BFGS: 116 17:22:56 -228.753900 0.004831 BFGS: 117 17:22:56 -228.754049 0.002507 BFGS: 118 17:22:56 -228.754062 0.000809 BFGS: 119 17:22:58 -228.754063 0.000526 BFGS: 120 17:22:58 -228.754063 0.000170 BFGS: 121 17:22:59 -228.754063 0.000014 BFGS: 122 17:22:59 -228.754063 0.000005 BFGS: 123 17:22:59 -228.754063 0.000001 BFGS: 124 17:22:59 -228.754063 0.000000 BFGS: 125 17:23:00 -228.754063 0.000000 BFGS: 126 17:23:00 -228.754063 0.000000 BFGS: 127 17:23:01 -228.754063 0.000000 Minimization converged after 127 steps. Maximum force component: 4.034866453510268e-09 eV/Angstrom Maximum stress component: 3.606448022681828e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10476541 0.10476541 0.10476541] [0.89523459 0.89523459 0.10476541] [0.89523459 0.10476541 0.89523459] [0.10476541 0.89523459 0.89523459] [0.60476541 0.60476541 0.60476541] [0.39523459 0.39523459 0.60476541] [0.39523459 0.60476541 0.39523459] [0.60476541 0.39523459 0.39523459] [0.10193696 0.10193696 0.28737482] [0.89806304 0.89806304 0.28737482] [0.89806304 0.10193696 0.71262518] [0.10193696 0.89806304 0.71262518] [0.28737482 0.10193696 0.10193696] [0.28737482 0.89806304 0.89806304] [0.71262518 0.89806304 0.10193696] [0.71262518 0.10193696 0.89806304] [0.10193696 0.28737482 0.10193696] [0.89806304 0.28737482 0.89806304] [0.10193696 0.71262518 0.89806304] [0.89806304 0.71262518 0.10193696] [0.60193696 0.60193696 0.78737482] [0.39806304 0.39806304 0.78737482] [0.39806304 0.60193696 0.21262518] [0.60193696 0.39806304 0.21262518] [0.78737482 0.60193696 0.60193696] [0.78737482 0.39806304 0.39806304] [0.21262518 0.39806304 0.60193696] [0.21262518 0.60193696 0.39806304] [0.60193696 0.78737482 0.60193696] [0.39806304 0.78737482 0.39806304] [0.60193696 0.21262518 0.39806304] [0.39806304 0.21262518 0.60193696] [0.52973565 0.87243815 0.74375589] [0.47026435 0.12756185 0.74375589] [0.47026435 0.87243815 0.25624411] [0.52973565 0.12756185 0.25624411] [0.74375589 0.52973565 0.87243815] [0.74375589 0.47026435 0.12756185] [0.25624411 0.47026435 0.87243815] [0.25624411 0.52973565 0.12756185] [0.87243815 0.74375589 0.52973565] [0.12756185 0.74375589 0.47026435] [0.87243815 0.25624411 0.47026435] [0.12756185 0.25624411 0.52973565] [0.87243815 0.52973565 0.74375589] [0.12756185 0.47026435 0.74375589] [0.87243815 0.47026435 0.25624411] [0.12756185 0.52973565 0.25624411] [0.52973565 0.74375589 0.87243815] [0.47026435 0.74375589 0.12756185] [0.47026435 0.25624411 0.87243815] [0.52973565 0.25624411 0.12756185] [0.74375589 0.87243815 0.52973565] [0.74375589 0.12756185 0.47026435] [0.25624411 0.87243815 0.47026435] [0.25624411 0.12756185 0.52973565] [0.02973565 0.37243815 0.24375589] [0.97026435 0.62756185 0.24375589] [0.97026435 0.37243815 0.75624411] [0.02973565 0.62756185 0.75624411] [0.24375589 0.02973565 0.37243815] [0.24375589 0.97026435 0.62756185] [0.75624411 0.97026435 0.37243815] [0.75624411 0.02973565 0.62756185] [0.37243815 0.24375589 0.02973565] [0.62756185 0.24375589 0.97026435] [0.37243815 0.75624411 0.97026435] [0.62756185 0.75624411 0.02973565] [0.37243815 0.02973565 0.24375589] [0.62756185 0.97026435 0.24375589] [0.37243815 0.97026435 0.75624411] [0.62756185 0.02973565 0.75624411] [0.02973565 0.24375589 0.37243815] [0.97026435 0.24375589 0.62756185] [0.97026435 0.75624411 0.37243815] [0.02973565 0.75624411 0.62756185] [0.24375589 0.37243815 0.02973565] [0.24375589 0.62756185 0.97026435] [0.75624411 0.37243815 0.97026435] [0.75624411 0.62756185 0.02973565]] cellpar = Cell([[12.34711903217327, -1.812068875798691e-32, 1.7086831402872684e-32], [1.2454567344206581e-31, 12.34711903217327, -1.1279602517295134e-17], [-3.1636880298027183e-32, -1.1279602517294901e-17, 12.34711903217327]]) forces = [[-6.34124967e-33 9.30644722e-66 -8.77547740e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.03486645e-09 4.03486645e-09 4.03486645e-09] [-4.03486645e-09 -4.03486645e-09 4.03486645e-09] [-4.03486645e-09 4.03486645e-09 -4.03486645e-09] [ 4.03486645e-09 -4.03486645e-09 -4.03486645e-09] [ 4.03486645e-09 4.03486645e-09 4.03486645e-09] [-4.03486645e-09 -4.03486645e-09 4.03486645e-09] [-4.03486645e-09 4.03486645e-09 -4.03486645e-09] [ 4.03486645e-09 -4.03486645e-09 -4.03486645e-09] [-2.71878143e-10 -2.71878143e-10 -3.03653140e-09] [ 2.71878143e-10 2.71878143e-10 -3.03653140e-09] [ 2.71878143e-10 -2.71878143e-10 3.03653140e-09] [-2.71878143e-10 2.71878143e-10 3.03653140e-09] [-3.03653140e-09 -2.71878143e-10 -2.71878143e-10] [-3.03653140e-09 2.71878143e-10 2.71878143e-10] [ 3.03653140e-09 2.71878143e-10 -2.71878143e-10] [ 3.03653140e-09 -2.71878143e-10 2.71878143e-10] [-2.71878143e-10 -3.03653140e-09 -2.71878143e-10] [ 2.71878143e-10 -3.03653140e-09 2.71878143e-10] [-2.71878143e-10 3.03653140e-09 2.71878143e-10] [ 2.71878143e-10 3.03653140e-09 -2.71878143e-10] [-2.71878143e-10 -2.71878143e-10 -3.03653140e-09] [ 2.71878143e-10 2.71878143e-10 -3.03653140e-09] [ 2.71878143e-10 -2.71878143e-10 3.03653140e-09] [-2.71878143e-10 2.71878143e-10 3.03653140e-09] [-3.03653140e-09 -2.71878143e-10 -2.71878143e-10] [-3.03653140e-09 2.71878143e-10 2.71878143e-10] [ 3.03653140e-09 2.71878143e-10 -2.71878143e-10] [ 3.03653140e-09 -2.71878143e-10 2.71878143e-10] [-2.71878143e-10 -3.03653140e-09 -2.71878143e-10] [ 2.71878143e-10 -3.03653140e-09 2.71878143e-10] [-2.71878143e-10 3.03653140e-09 2.71878143e-10] [ 2.71878143e-10 3.03653140e-09 -2.71878143e-10] [-6.37349210e-10 1.58990143e-09 4.07072001e-10] [ 6.37349210e-10 -1.58990143e-09 4.07072001e-10] [ 6.37349210e-10 1.58990143e-09 -4.07072001e-10] [-6.37349210e-10 -1.58990143e-09 -4.07072001e-10] [ 4.07072001e-10 -6.37349210e-10 1.58990143e-09] [ 4.07072001e-10 6.37349210e-10 -1.58990143e-09] [-4.07072001e-10 6.37349210e-10 1.58990143e-09] [-4.07072001e-10 -6.37349210e-10 -1.58990143e-09] [ 1.58990143e-09 4.07072001e-10 -6.37349210e-10] [-1.58990143e-09 4.07072001e-10 6.37349210e-10] [ 1.58990143e-09 -4.07072001e-10 6.37349210e-10] [-1.58990143e-09 -4.07072001e-10 -6.37349210e-10] [ 1.58990143e-09 -6.37349210e-10 4.07072001e-10] [-1.58990143e-09 6.37349210e-10 4.07072001e-10] [ 1.58990143e-09 6.37349210e-10 -4.07072001e-10] [-1.58990143e-09 -6.37349210e-10 -4.07072001e-10] [-6.37349210e-10 4.07072001e-10 1.58990143e-09] [ 6.37349210e-10 4.07072001e-10 -1.58990143e-09] [ 6.37349210e-10 -4.07072001e-10 1.58990143e-09] [-6.37349210e-10 -4.07072001e-10 -1.58990143e-09] [ 4.07072001e-10 1.58990143e-09 -6.37349210e-10] [ 4.07072001e-10 -1.58990143e-09 6.37349210e-10] [-4.07072001e-10 1.58990143e-09 6.37349210e-10] [-4.07072001e-10 -1.58990143e-09 -6.37349210e-10] [-6.37349210e-10 1.58990143e-09 4.07072001e-10] [ 6.37349210e-10 -1.58990143e-09 4.07072001e-10] [ 6.37349210e-10 1.58990143e-09 -4.07072001e-10] [-6.37349210e-10 -1.58990143e-09 -4.07072001e-10] [ 4.07072001e-10 -6.37349210e-10 1.58990143e-09] [ 4.07072001e-10 6.37349210e-10 -1.58990143e-09] [-4.07072001e-10 6.37349210e-10 1.58990143e-09] [-4.07072001e-10 -6.37349210e-10 -1.58990143e-09] [ 1.58990143e-09 4.07072001e-10 -6.37349210e-10] [-1.58990143e-09 4.07072001e-10 6.37349210e-10] [ 1.58990143e-09 -4.07072001e-10 6.37349210e-10] [-1.58990143e-09 -4.07072001e-10 -6.37349210e-10] [ 1.58990143e-09 -6.37349210e-10 4.07072001e-10] [-1.58990143e-09 6.37349210e-10 4.07072001e-10] [ 1.58990143e-09 6.37349210e-10 -4.07072001e-10] [-1.58990143e-09 -6.37349210e-10 -4.07072001e-10] [-6.37349210e-10 4.07072001e-10 1.58990143e-09] [ 6.37349210e-10 4.07072001e-10 -1.58990143e-09] [ 6.37349210e-10 -4.07072001e-10 1.58990143e-09] [-6.37349210e-10 -4.07072001e-10 -1.58990143e-09] [ 4.07072001e-10 1.58990143e-09 -6.37349210e-10] [ 4.07072001e-10 -1.58990143e-09 6.37349210e-10] [-4.07072001e-10 1.58990143e-09 6.37349210e-10] [-4.07072001e-10 -1.58990143e-09 -6.37349210e-10]] stress = [-3.60644802e-12 -3.60644802e-12 -3.60644802e-12 -3.49328123e-28 -6.89934560e-33 -3.16051448e-49] energy per atom = -2.789683692082692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0