element(s): ['N', 'U'] AFLOW prototype label: A3B2_cI80_206_e_ad Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8886', '0.77357468', '0.39792093', '0.13460381', '0.37104074'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U', 'U'] representative atom coordinates = [[0.89792093 0.63460381 0.87104074] [0. 0. 0. ] [0.77357468 0. 0.25 ]] spacegroup = 206 cell = [[10.8886, 0, 0], [0, 10.8886, 0], [0, 0, 10.8886]] ========================================= Step Time Energy fmax BFGS: 0 17:38:47 -618.040584 1.786751 BFGS: 1 17:38:48 -618.499808 1.743313 BFGS: 2 17:38:48 -619.337456 1.636783 BFGS: 3 17:38:48 -620.122095 1.549697 BFGS: 4 17:38:48 -620.839139 1.478276 BFGS: 5 17:38:48 -621.489340 1.410080 BFGS: 6 17:38:48 -622.080763 1.345610 BFGS: 7 17:38:49 -622.618966 1.284308 BFGS: 8 17:38:49 -623.118503 1.242444 BFGS: 9 17:38:49 -623.598719 1.129574 BFGS: 10 17:38:49 -624.052108 1.084448 BFGS: 11 17:38:49 -624.456302 1.039831 BFGS: 12 17:38:49 -624.816385 1.000726 BFGS: 13 17:38:49 -625.137862 0.965608 BFGS: 14 17:38:49 -625.426150 0.932737 BFGS: 15 17:38:49 -625.688720 0.904304 BFGS: 16 17:38:50 -625.932019 0.879048 BFGS: 17 17:38:50 -626.160439 0.855469 BFGS: 18 17:38:50 -626.376554 0.832441 BFGS: 19 17:38:50 -626.581677 0.809865 BFGS: 20 17:38:50 -626.776299 0.788470 BFGS: 21 17:38:50 -626.960925 0.767437 BFGS: 22 17:38:50 -627.135794 0.744523 BFGS: 23 17:38:50 -627.300923 0.722224 BFGS: 24 17:38:51 -627.456349 0.702632 BFGS: 25 17:38:51 -627.601762 0.680232 BFGS: 26 17:38:51 -627.736672 0.654222 BFGS: 27 17:38:52 -627.861095 0.630499 BFGS: 28 17:38:52 -627.974459 0.605357 BFGS: 29 17:38:52 -628.075084 0.575593 BFGS: 30 17:38:52 -628.163267 0.543612 BFGS: 31 17:38:53 -628.240265 0.544744 BFGS: 32 17:38:54 -628.310518 0.511669 BFGS: 33 17:38:55 -628.377744 0.476751 BFGS: 34 17:38:55 -628.445563 0.440883 BFGS: 35 17:38:56 -628.515938 0.404660 BFGS: 36 17:38:56 -628.588324 0.366959 BFGS: 37 17:38:56 -628.658724 0.300191 BFGS: 38 17:38:57 -628.722779 0.270584 BFGS: 39 17:38:57 -628.781936 0.242711 BFGS: 40 17:38:57 -628.834382 0.218760 BFGS: 41 17:38:58 -628.879427 0.194775 BFGS: 42 17:38:58 -628.920914 0.169402 BFGS: 43 17:38:58 -628.964016 0.144522 BFGS: 44 17:38:59 -629.005993 0.132100 BFGS: 45 17:38:59 -629.045088 0.126646 BFGS: 46 17:38:59 -629.074129 0.107072 BFGS: 47 17:39:00 -629.088883 0.048133 BFGS: 48 17:39:00 -629.091755 0.019369 BFGS: 49 17:39:00 -629.092566 0.007601 BFGS: 50 17:39:01 -629.092682 0.007104 BFGS: 51 17:39:01 -629.092801 0.006682 BFGS: 52 17:39:01 -629.092928 0.005519 BFGS: 53 17:39:01 -629.093038 0.006469 BFGS: 54 17:39:01 -629.093122 0.006942 BFGS: 55 17:39:01 -629.093194 0.006436 BFGS: 56 17:39:02 -629.093297 0.004548 BFGS: 57 17:39:02 -629.093372 0.002586 BFGS: 58 17:39:02 -629.093399 0.000627 BFGS: 59 17:39:02 -629.093401 0.000125 BFGS: 60 17:39:03 -629.093401 0.000018 BFGS: 61 17:39:03 -629.093401 0.000003 BFGS: 62 17:39:03 -629.093401 0.000000 BFGS: 63 17:39:03 -629.093401 0.000000 BFGS: 64 17:39:03 -629.093401 0.000000 Minimization converged after 64 steps. Maximum force component: 2.1785486017344584e-09 eV/Angstrom Maximum stress component: 2.189719254077305e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U'] basis = [[9.12216125e-01 6.59740699e-01 8.74994221e-01] [5.87783875e-01 3.40259301e-01 3.74994221e-01] [8.77838750e-02 1.59740699e-01 6.25005779e-01] [4.12216125e-01 8.40259301e-01 1.25005779e-01] [8.74994221e-01 9.12216125e-01 6.59740699e-01] [3.74994221e-01 5.87783875e-01 3.40259301e-01] [6.25005779e-01 8.77838750e-02 1.59740699e-01] [1.25005779e-01 4.12216125e-01 8.40259301e-01] [6.59740699e-01 8.74994221e-01 9.12216125e-01] [3.40259301e-01 3.74994221e-01 5.87783875e-01] [1.59740699e-01 6.25005779e-01 8.77838750e-02] [8.40259301e-01 1.25005779e-01 4.12216125e-01] [4.12216125e-01 1.59740699e-01 3.74994221e-01] [8.77838750e-02 8.40259301e-01 8.74994221e-01] [5.87783875e-01 6.59740699e-01 1.25005779e-01] [9.12216125e-01 3.40259301e-01 6.25005779e-01] [3.74994221e-01 4.12216125e-01 1.59740699e-01] [8.74994221e-01 8.77838750e-02 8.40259301e-01] [1.25005779e-01 5.87783875e-01 6.59740699e-01] [6.25005779e-01 9.12216125e-01 3.40259301e-01] [1.59740699e-01 3.74994221e-01 4.12216125e-01] [8.40259301e-01 8.74994221e-01 8.77838750e-02] [6.59740699e-01 1.25005779e-01 5.87783875e-01] [3.40259301e-01 6.25005779e-01 9.12216125e-01] [8.77838750e-02 3.40259301e-01 1.25005779e-01] [4.12216125e-01 6.59740699e-01 6.25005779e-01] [9.12216125e-01 8.40259301e-01 3.74994221e-01] [5.87783875e-01 1.59740699e-01 8.74994221e-01] [1.25005779e-01 8.77838750e-02 3.40259301e-01] [6.25005779e-01 4.12216125e-01 6.59740699e-01] [3.74994221e-01 9.12216125e-01 8.40259301e-01] [8.74994221e-01 5.87783875e-01 1.59740699e-01] [3.40259301e-01 1.25005779e-01 8.77838750e-02] [6.59740699e-01 6.25005779e-01 4.12216125e-01] [8.40259301e-01 3.74994221e-01 9.12216125e-01] [1.59740699e-01 8.74994221e-01 5.87783875e-01] [5.87783875e-01 8.40259301e-01 6.25005779e-01] [9.12216125e-01 1.59740699e-01 1.25005779e-01] [4.12216125e-01 3.40259301e-01 8.74994221e-01] [8.77838750e-02 6.59740699e-01 3.74994221e-01] [6.25005779e-01 5.87783875e-01 8.40259301e-01] [1.25005779e-01 9.12216125e-01 1.59740699e-01] [8.74994221e-01 4.12216125e-01 3.40259301e-01] [3.74994221e-01 8.77838750e-02 6.59740699e-01] [8.40259301e-01 6.25005779e-01 5.87783875e-01] [1.59740699e-01 1.25005779e-01 9.12216125e-01] [3.40259301e-01 8.74994221e-01 4.12216125e-01] [6.59740699e-01 3.74994221e-01 8.77838750e-02] [3.26278280e-16 1.00000000e+00 3.26278280e-16] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [3.26278280e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.26278280e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.26278280e-16 5.00000000e-01 3.26278280e-16] [5.00000000e-01 1.00000000e+00 3.26278280e-16] [3.26278280e-16 1.00000000e+00 5.00000000e-01] [7.89797722e-01 1.00000000e+00 2.50000000e-01] [7.10202278e-01 1.00000000e+00 7.50000000e-01] [2.10202278e-01 5.00000000e-01 2.50000000e-01] [2.89797722e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.89797722e-01 3.26278280e-16] [7.50000000e-01 7.10202278e-01 3.26278280e-16] [2.50000000e-01 2.10202278e-01 5.00000000e-01] [7.50000000e-01 2.89797722e-01 5.00000000e-01] [3.26278280e-16 2.50000000e-01 7.89797722e-01] [3.26278280e-16 7.50000000e-01 7.10202278e-01] [5.00000000e-01 2.50000000e-01 2.10202278e-01] [5.00000000e-01 7.50000000e-01 2.89797722e-01] [2.10202278e-01 1.00000000e+00 7.50000000e-01] [2.89797722e-01 1.00000000e+00 2.50000000e-01] [7.89797722e-01 5.00000000e-01 7.50000000e-01] [7.10202278e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.10202278e-01 3.26278280e-16] [2.50000000e-01 2.89797722e-01 3.26278280e-16] [7.50000000e-01 7.89797722e-01 5.00000000e-01] [2.50000000e-01 7.10202278e-01 5.00000000e-01] [3.26278280e-16 7.50000000e-01 2.10202278e-01] [3.26278280e-16 2.50000000e-01 2.89797722e-01] [5.00000000e-01 7.50000000e-01 7.89797722e-01] [5.00000000e-01 2.50000000e-01 7.10202278e-01]] cellpar = Cell([[10.5707105711977, -2.216959820685664e-37, 6.067621859759067e-85], [8.432716383018829e-38, 10.5707105711977, -5.400879513699303e-66], [-1.4722381688754743e-101, 2.8931094707502823e-47, 10.5707105711977]]) forces = [[-2.00229198e-09 1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 -1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 -1.19709288e-09 -3.94289949e-10] [ 3.94289949e-10 -2.00229198e-09 1.19709288e-09] [ 3.94289949e-10 2.00229198e-09 -1.19709288e-09] [-3.94289949e-10 2.00229198e-09 1.19709288e-09] [-3.94289949e-10 -2.00229198e-09 -1.19709288e-09] [ 1.19709288e-09 3.94289949e-10 -2.00229198e-09] [-1.19709288e-09 3.94289949e-10 2.00229198e-09] [ 1.19709288e-09 -3.94289949e-10 2.00229198e-09] [-1.19709288e-09 -3.94289949e-10 -2.00229198e-09] [-2.00229198e-09 1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 -1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 -1.19709288e-09 -3.94289949e-10] [ 3.94289949e-10 -2.00229198e-09 1.19709288e-09] [ 3.94289949e-10 2.00229198e-09 -1.19709288e-09] [-3.94289949e-10 2.00229198e-09 1.19709288e-09] [-3.94289949e-10 -2.00229198e-09 -1.19709288e-09] [ 1.19709288e-09 3.94289949e-10 -2.00229198e-09] [-1.19709288e-09 3.94289949e-10 2.00229198e-09] [ 1.19709288e-09 -3.94289949e-10 2.00229198e-09] [-1.19709288e-09 -3.94289949e-10 -2.00229198e-09] [ 2.00229198e-09 -1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 -1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 1.19709288e-09 3.94289949e-10] [-3.94289949e-10 2.00229198e-09 -1.19709288e-09] [-3.94289949e-10 -2.00229198e-09 1.19709288e-09] [ 3.94289949e-10 -2.00229198e-09 -1.19709288e-09] [ 3.94289949e-10 2.00229198e-09 1.19709288e-09] [-1.19709288e-09 -3.94289949e-10 2.00229198e-09] [ 1.19709288e-09 -3.94289949e-10 -2.00229198e-09] [-1.19709288e-09 3.94289949e-10 -2.00229198e-09] [ 1.19709288e-09 3.94289949e-10 2.00229198e-09] [ 2.00229198e-09 -1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 1.19709288e-09 -3.94289949e-10] [-2.00229198e-09 -1.19709288e-09 3.94289949e-10] [ 2.00229198e-09 1.19709288e-09 3.94289949e-10] [-3.94289949e-10 2.00229198e-09 -1.19709288e-09] [-3.94289949e-10 -2.00229198e-09 1.19709288e-09] [ 3.94289949e-10 -2.00229198e-09 -1.19709288e-09] [ 3.94289949e-10 2.00229198e-09 1.19709288e-09] [-1.19709288e-09 -3.94289949e-10 2.00229198e-09] [ 1.19709288e-09 -3.94289949e-10 -2.00229198e-09] [-1.19709288e-09 3.94289949e-10 -2.00229198e-09] [ 1.19709288e-09 3.94289949e-10 2.00229198e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17854860e-09 -1.73725423e-31 -6.94901693e-31] [-2.17854860e-09 1.73725423e-31 -1.73725423e-31] [-2.17854860e-09 1.73725423e-31 -3.47450846e-31] [ 2.17854860e-09 8.68627116e-32 7.32904129e-31] [ 1.04235254e-30 2.17854860e-09 1.73725423e-31] [ 2.06298940e-31 -2.17854860e-09 1.11308303e-75] [-1.73792314e-47 -2.17854860e-09 1.11308303e-75] [-5.64607625e-31 2.17854860e-09 -1.11308303e-75] [-1.73725423e-31 6.73186015e-31 2.17854860e-09] [ 1.73725423e-31 -1.38980339e-30 -2.17854860e-09] [-1.73725423e-31 7.60048726e-32 -2.17854860e-09] [-1.66306007e-68 -2.08470508e-30 2.17854860e-09] [-2.17854860e-09 1.73725423e-31 -2.60588135e-31] [ 2.17854860e-09 -8.68627116e-32 3.47450846e-31] [ 2.17854860e-09 -8.68627116e-32 -1.04235254e-30] [-2.17854860e-09 4.56899722e-47 1.04235254e-30] [ 1.56352881e-30 -2.17854860e-09 1.11308303e-75] [-1.73725423e-30 2.17854860e-09 -1.73725423e-31] [ 8.68627116e-32 2.17854860e-09 -1.11308303e-75] [ 1.38980339e-30 -2.17854860e-09 1.11308303e-75] [ 1.73725423e-31 1.38980339e-30 -2.17854860e-09] [-1.73725423e-31 -8.68627116e-32 2.17854860e-09] [-1.10870671e-68 -1.38980339e-30 2.17854860e-09] [ 9.87441916e-69 1.23779364e-30 -2.17854860e-09]] stress = [ 2.18971925e-10 2.18971925e-10 2.18971925e-10 1.82152622e-74 -2.01271147e-82 7.35395278e-35] energy per atom = -7.86366751688807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0