element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:52 -262.273691 0.5379 BFGS: 1 15:35:52 -262.329778 0.2551 BFGS: 2 15:35:52 -262.353374 0.1614 BFGS: 3 15:35:53 -262.355885 0.1666 BFGS: 4 15:35:53 -262.359001 0.1707 BFGS: 5 15:35:53 -262.360278 0.1692 BFGS: 6 15:35:53 -262.363281 0.1623 BFGS: 7 15:35:53 -262.366502 0.1524 BFGS: 8 15:35:53 -262.370466 0.1386 BFGS: 9 15:35:53 -262.374294 0.1258 BFGS: 10 15:35:53 -262.378664 0.1127 BFGS: 11 15:35:54 -262.383572 0.0998 BFGS: 12 15:35:54 -262.388348 0.0883 BFGS: 13 15:35:54 -262.392735 0.1116 BFGS: 14 15:35:54 -262.396508 0.1223 BFGS: 15 15:35:54 -262.400470 0.1026 BFGS: 16 15:35:54 -262.404820 0.1079 BFGS: 17 15:35:55 -262.409109 0.1437 BFGS: 18 15:35:55 -262.413240 0.1587 BFGS: 19 15:35:55 -262.417262 0.1537 BFGS: 20 15:35:55 -262.421290 0.1339 BFGS: 21 15:35:55 -262.425352 0.1049 BFGS: 22 15:35:56 -262.429354 0.0850 BFGS: 23 15:35:56 -262.433094 0.0829 BFGS: 24 15:35:56 -262.436261 0.0843 BFGS: 25 15:35:56 -262.438311 0.0851 BFGS: 26 15:35:56 -262.439147 0.0841 BFGS: 27 15:35:57 -262.440521 0.0802 BFGS: 28 15:35:57 -262.441557 0.0755 BFGS: 29 15:35:57 -262.443110 0.0667 BFGS: 30 15:35:58 -262.444661 0.0563 BFGS: 31 15:35:58 -262.446139 0.0458 BFGS: 32 15:35:58 -262.447440 0.0455 BFGS: 33 15:35:58 -262.448881 0.0512 BFGS: 34 15:35:59 -262.450374 0.0635 BFGS: 35 15:35:59 -262.451463 0.0521 BFGS: 36 15:35:59 -262.451958 0.0294 BFGS: 37 15:35:59 -262.452157 0.0262 BFGS: 38 15:35:59 -262.452275 0.0190 BFGS: 39 15:36:00 -262.452352 0.0090 BFGS: 40 15:36:00 -262.452388 0.0048 BFGS: 41 15:36:00 -262.452403 0.0030 BFGS: 42 15:36:00 -262.452410 0.0030 BFGS: 43 15:36:00 -262.452415 0.0027 BFGS: 44 15:36:00 -262.452420 0.0027 BFGS: 45 15:36:00 -262.452426 0.0041 BFGS: 46 15:36:01 -262.452432 0.0040 BFGS: 47 15:36:01 -262.452434 0.0021 BFGS: 48 15:36:01 -262.452434 0.0006 BFGS: 49 15:36:01 -262.452434 0.0001 BFGS: 50 15:36:01 -262.452434 0.0001 BFGS: 51 15:36:01 -262.452434 0.0000 BFGS: 52 15:36:01 -262.452434 0.0000 BFGS: 53 15:36:02 -262.452434 0.0000 BFGS: 54 15:36:02 -262.452434 0.0000 BFGS: 55 15:36:02 -262.452434 0.0000 BFGS: 56 15:36:02 -262.452434 0.0000 BFGS: 57 15:36:02 -262.452434 0.0000 BFGS: 58 15:36:02 -262.452434 0.0000 BFGS: 59 15:36:02 -262.452434 0.0000 BFGS: 60 15:36:03 -262.452434 0.0000 BFGS: 61 15:36:03 -262.452434 0.0000 BFGS: 62 15:36:03 -262.452434 0.0000 Minimization converged after 62 steps. Maximum force component: 7.055147042966948e-09 eV/Angstrom Maximum stress component: 4.905724157588027e-11 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'] basis = [[3.33333330e-01 6.66666670e-01 4.26351069e-01] [6.66666663e-01 3.33333337e-01 5.73648931e-01] [3.33333330e-01 6.66666670e-01 5.73359560e-01] [6.66666663e-01 3.33333337e-01 4.26640440e-01] [1.33429461e-01 8.66570539e-01 4.99931220e-01] [1.33429461e-01 2.66858931e-01 4.99931220e-01] [7.33141069e-01 8.66570539e-01 4.99931220e-01] [8.66570533e-01 1.33429467e-01 5.00068780e-01] [2.66858925e-01 1.33429467e-01 5.00068780e-01] [8.66570533e-01 7.33141075e-01 5.00068780e-01] [2.09306650e-01 7.90693350e-01 6.22486774e-01] [2.09306650e-01 4.18613310e-01 6.22486774e-01] [5.81386690e-01 7.90693350e-01 6.22486774e-01] [7.90693343e-01 2.09306657e-01 3.77513226e-01] [4.18613303e-01 2.09306657e-01 3.77513226e-01] [7.90693343e-01 5.81386697e-01 3.77513226e-01] [2.09239383e-01 7.90760617e-01 3.77295310e-01] [2.09239383e-01 4.18478776e-01 3.77295310e-01] [5.81521224e-01 7.90760617e-01 3.77295310e-01] [7.90760610e-01 2.09239390e-01 6.22704690e-01] [4.18478769e-01 2.09239390e-01 6.22704690e-01] [7.90760610e-01 5.81521231e-01 6.22704690e-01] [6.19834168e-01 2.47567445e-04 2.94996115e-01] [9.99752433e-01 6.19586610e-01 2.94996115e-01] [3.80413390e-01 3.80165832e-01 2.94996115e-01] [2.47560779e-04 6.19834175e-01 7.05003885e-01] [6.19586604e-01 9.99752439e-01 7.05003885e-01] [3.80165825e-01 3.80413396e-01 7.05003885e-01] [3.80165825e-01 9.99752439e-01 7.05003885e-01] [2.47560779e-04 3.80413396e-01 7.05003885e-01] [6.19586604e-01 6.19834175e-01 7.05003885e-01] [9.99752433e-01 3.80165832e-01 2.94996115e-01] [3.80413390e-01 2.47567445e-04 2.94996115e-01] [6.19834168e-01 6.19586610e-01 2.94996115e-01] [7.58919370e-01 7.58693401e-01 1.73417838e-01] [2.41306599e-01 2.25979467e-04 1.73417838e-01] [9.99774021e-01 2.41080630e-01 1.73417838e-01] [7.58693394e-01 7.58919377e-01 8.26582162e-01] [2.25972800e-04 2.41306606e-01 8.26582162e-01] [2.41080623e-01 9.99774027e-01 8.26582162e-01] [2.41080623e-01 2.41306606e-01 8.26582162e-01] [7.58693394e-01 9.99774027e-01 8.26582162e-01] [2.25972800e-04 7.58919377e-01 8.26582162e-01] [2.41306599e-01 2.41080630e-01 1.73417838e-01] [9.99774021e-01 7.58693401e-01 1.73417838e-01] [7.58919370e-01 2.25979467e-04 1.73417838e-01] [5.76472719e-01 9.09647240e-01 5.78680489e-02] [9.03527599e-02 6.66825489e-01 5.78680489e-02] [3.33174511e-01 4.23527281e-01 5.78680489e-02] [9.09647233e-01 5.76472725e-01 9.42131951e-01] [6.66825482e-01 9.03527666e-02 9.42131951e-01] [4.23527275e-01 3.33174518e-01 9.42131951e-01] [4.23527275e-01 9.03527666e-02 9.42131951e-01] [9.09647233e-01 3.33174518e-01 9.42131951e-01] [6.66825482e-01 5.76472725e-01 9.42131951e-01] [9.03527599e-02 4.23527281e-01 5.78680489e-02] [3.33174511e-01 9.09647240e-01 5.78680489e-02] [5.76472719e-01 6.66825489e-01 5.78680489e-02]] cellpar = Cell([[10.083598074568297, -1.6517599117800913e-18, -2.2789893745380584e-37], [-5.041799037284148, 8.732652094128, 7.322301928110078e-38], [-6.136068487661957e-37, -1.6996290293362963e-37, 15.835566471756813]]) forces = [[-4.55729788e-31 3.58794158e-31 1.08180092e-09] [ 4.97159769e-31 -2.87035326e-31 -1.08180092e-09] [-1.98863908e-30 1.14814131e-30 -5.44644446e-09] [ 1.98863908e-30 -1.14814131e-30 5.44644446e-09] [-2.32332267e-09 1.34137097e-09 4.27822757e-10] [ 5.77820131e-27 -2.68274194e-09 4.27822757e-10] [ 2.32332267e-09 1.34137097e-09 4.27822757e-10] [ 2.32332267e-09 -1.34137097e-09 -4.27822757e-10] [-2.32332267e-09 -1.34137097e-09 -4.27822757e-10] [-1.58713607e-25 2.68274194e-09 -4.27822757e-10] [-1.08672897e-09 6.27423265e-10 1.30662752e-09] [-3.23352900e-26 -1.25484653e-09 1.30662752e-09] [ 1.08672897e-09 6.27423265e-10 1.30662752e-09] [ 1.08672897e-09 -6.27423265e-10 -1.30662752e-09] [-1.08672897e-09 -6.27423265e-10 -1.30662752e-09] [ 3.23352900e-26 1.25484653e-09 -1.30662752e-09] [ 3.82331550e-09 -2.20739224e-09 4.79672570e-11] [-6.68962311e-25 4.41478447e-09 4.79672570e-11] [-3.82331550e-09 -2.20739224e-09 4.79672570e-11] [-3.82331550e-09 2.20739224e-09 -4.79672570e-11] [ 3.82331550e-09 2.20739224e-09 -4.79672570e-11] [-1.58218302e-25 -4.41478447e-09 -4.79672570e-11] [ 6.53529231e-09 1.79701083e-09 -4.89134755e-09] [-4.82390319e-09 4.76122374e-09 -4.89134755e-09] [-1.71138912e-09 -6.55823457e-09 -4.89134755e-09] [-1.71138912e-09 6.55823457e-09 4.89134755e-09] [ 6.53529231e-09 -1.79701083e-09 4.89134755e-09] [-4.82390319e-09 -4.76122374e-09 4.89134755e-09] [-6.53529231e-09 -1.79701083e-09 4.89134755e-09] [ 4.82390319e-09 -4.76122374e-09 4.89134755e-09] [ 1.71138912e-09 6.55823457e-09 4.89134755e-09] [ 1.71138912e-09 -6.55823457e-09 -4.89134755e-09] [-6.53529231e-09 1.79701083e-09 -4.89134755e-09] [ 4.82390319e-09 4.76122374e-09 -4.89134755e-09] [-3.74098210e-10 -3.59933111e-09 7.05514704e-09] [ 3.30416128e-09 1.47568700e-09 7.05514704e-09] [-2.93006307e-09 2.12364411e-09 7.05514704e-09] [-2.93006307e-09 -2.12364411e-09 -7.05514704e-09] [-3.74098210e-10 3.59933111e-09 -7.05514704e-09] [ 3.30416128e-09 -1.47568700e-09 -7.05514704e-09] [ 3.74098210e-10 3.59933111e-09 -7.05514704e-09] [-3.30416128e-09 -1.47568700e-09 -7.05514704e-09] [ 2.93006307e-09 -2.12364411e-09 -7.05514704e-09] [ 2.93006307e-09 2.12364411e-09 7.05514704e-09] [ 3.74098210e-10 -3.59933111e-09 7.05514704e-09] [-3.30416128e-09 1.47568700e-09 7.05514704e-09] [ 4.30927747e-09 -8.74764604e-10 -4.96895000e-09] [-1.39707037e-09 4.16932606e-09 -4.96895000e-09] [-2.91220711e-09 -3.29456146e-09 -4.96895000e-09] [-2.91220711e-09 3.29456146e-09 4.96895000e-09] [ 4.30927747e-09 8.74764604e-10 4.96895000e-09] [-1.39707037e-09 -4.16932606e-09 4.96895000e-09] [-4.30927747e-09 8.74764604e-10 4.96895000e-09] [ 1.39707037e-09 -4.16932606e-09 4.96895000e-09] [ 2.91220711e-09 3.29456146e-09 4.96895000e-09] [ 2.91220711e-09 -3.29456146e-09 -4.96895000e-09] [-4.30927747e-09 -8.74764604e-10 -4.96895000e-09] [ 1.39707037e-09 4.16932606e-09 -4.96895000e-09]] stress = [-4.05721197e-11 -4.05721197e-11 4.90572416e-11 -3.80302703e-33 -6.58703604e-33 -5.87393443e-27] energy per atom = -4.525041972295631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0