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 17:01:50 -618.040584 1.7868 BFGS: 1 17:01:50 -618.499808 1.7433 BFGS: 2 17:01:50 -619.337456 1.6368 BFGS: 3 17:01:50 -620.122095 1.5497 BFGS: 4 17:01:51 -620.839139 1.4783 BFGS: 5 17:01:51 -621.489340 1.4101 BFGS: 6 17:01:51 -622.080763 1.3456 BFGS: 7 17:01:52 -622.618966 1.2843 BFGS: 8 17:01:53 -623.118503 1.2424 BFGS: 9 17:01:53 -623.598719 1.1296 BFGS: 10 17:01:54 -624.052108 1.0844 BFGS: 11 17:01:55 -624.456302 1.0398 BFGS: 12 17:01:56 -624.816385 1.0007 BFGS: 13 17:01:57 -625.137862 0.9656 BFGS: 14 17:01:58 -625.426150 0.9327 BFGS: 15 17:01:59 -625.688720 0.9043 BFGS: 16 17:02:02 -625.932019 0.8790 BFGS: 17 17:02:03 -626.160439 0.8555 BFGS: 18 17:02:05 -626.376554 0.8324 BFGS: 19 17:02:07 -626.581677 0.8099 BFGS: 20 17:02:08 -626.776299 0.7885 BFGS: 21 17:02:09 -626.960925 0.7674 BFGS: 22 17:02:09 -627.135794 0.7445 BFGS: 23 17:02:10 -627.300923 0.7222 BFGS: 24 17:02:11 -627.456349 0.7026 BFGS: 25 17:02:12 -627.601762 0.6802 BFGS: 26 17:02:13 -627.736672 0.6542 BFGS: 27 17:02:14 -627.861095 0.6305 BFGS: 28 17:02:14 -627.974459 0.6054 BFGS: 29 17:02:16 -628.075084 0.5756 BFGS: 30 17:02:16 -628.163267 0.5436 BFGS: 31 17:02:17 -628.240265 0.5447 BFGS: 32 17:02:18 -628.310518 0.5117 BFGS: 33 17:02:19 -628.377744 0.4768 BFGS: 34 17:02:21 -628.445563 0.4409 BFGS: 35 17:02:21 -628.515938 0.4047 BFGS: 36 17:02:22 -628.588324 0.3670 BFGS: 37 17:02:22 -628.658724 0.3002 BFGS: 38 17:02:22 -628.722779 0.2706 BFGS: 39 17:02:22 -628.781936 0.2427 BFGS: 40 17:02:22 -628.834382 0.2188 BFGS: 41 17:02:23 -628.879427 0.1948 BFGS: 42 17:02:23 -628.920914 0.1694 BFGS: 43 17:02:24 -628.964016 0.1445 BFGS: 44 17:02:25 -629.005993 0.1321 BFGS: 45 17:02:26 -629.045088 0.1266 BFGS: 46 17:02:27 -629.074129 0.1071 BFGS: 47 17:02:28 -629.088883 0.0481 BFGS: 48 17:02:29 -629.091755 0.0194 BFGS: 49 17:02:30 -629.092566 0.0076 BFGS: 50 17:02:31 -629.092682 0.0071 BFGS: 51 17:02:32 -629.092801 0.0067 BFGS: 52 17:02:33 -629.092928 0.0055 BFGS: 53 17:02:33 -629.093038 0.0065 BFGS: 54 17:02:34 -629.093122 0.0069 BFGS: 55 17:02:34 -629.093194 0.0064 BFGS: 56 17:02:35 -629.093297 0.0045 BFGS: 57 17:02:35 -629.093372 0.0026 BFGS: 58 17:02:36 -629.093399 0.0006 BFGS: 59 17:02:37 -629.093401 0.0001 BFGS: 60 17:02:37 -629.093401 0.0000 BFGS: 61 17:02:38 -629.093401 0.0000 BFGS: 62 17:02:39 -629.093401 0.0000 BFGS: 63 17:02:40 -629.093401 0.0000 BFGS: 64 17:02:40 -629.093401 0.0000 Minimization converged after 64 steps. Maximum force component: 2.178551645017676e-09 eV/Angstrom Maximum stress component: 2.1897166595088456e-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] [4.89417420e-16 0.00000000e+00 4.89417420e-16] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.89417420e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.89417420e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.89417420e-16 5.00000000e-01 4.89417420e-16] [5.00000000e-01 0.00000000e+00 4.89417420e-16] [4.89417420e-16 0.00000000e+00 5.00000000e-01] [7.89797722e-01 9.68156606e-34 2.50000000e-01] [7.10202278e-01 1.51185378e-33 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 4.89417420e-16] [7.50000000e-01 7.10202278e-01 4.89417420e-16] [2.50000000e-01 2.10202278e-01 5.00000000e-01] [7.50000000e-01 2.89797722e-01 5.00000000e-01] [4.89417420e-16 2.50000000e-01 7.89797722e-01] [4.89417420e-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 0.00000000e+00 7.50000000e-01] [2.89797722e-01 0.00000000e+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 4.89417420e-16] [2.50000000e-01 2.89797722e-01 4.89417420e-16] [7.50000000e-01 7.89797722e-01 5.00000000e-01] [2.50000000e-01 7.10202278e-01 5.00000000e-01] [4.89417420e-16 7.50000000e-01 2.10202278e-01] [4.89417420e-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([[10.570710571197699, -4.014129222330934e-37, 1.0986314677448647e-84], [4.655245661642803e-37, 10.570710571197699, 1.431301273203459e-65], [1.2640979630631493e-100, 2.893109470750282e-47, 10.570710571197699]]) forces = [[-2.00228939e-09 1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 -1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 -1.19708987e-09 -3.94296339e-10] [ 3.94296339e-10 -2.00228939e-09 1.19708987e-09] [ 3.94296339e-10 2.00228939e-09 -1.19708987e-09] [-3.94296339e-10 2.00228939e-09 1.19708987e-09] [-3.94296339e-10 -2.00228939e-09 -1.19708987e-09] [ 1.19708987e-09 3.94296339e-10 -2.00228939e-09] [-1.19708987e-09 3.94296339e-10 2.00228939e-09] [ 1.19708987e-09 -3.94296339e-10 2.00228939e-09] [-1.19708987e-09 -3.94296339e-10 -2.00228939e-09] [-2.00228939e-09 1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 -1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 -1.19708987e-09 -3.94296339e-10] [ 3.94296339e-10 -2.00228939e-09 1.19708987e-09] [ 3.94296339e-10 2.00228939e-09 -1.19708987e-09] [-3.94296339e-10 2.00228939e-09 1.19708987e-09] [-3.94296339e-10 -2.00228939e-09 -1.19708987e-09] [ 1.19708987e-09 3.94296339e-10 -2.00228939e-09] [-1.19708987e-09 3.94296339e-10 2.00228939e-09] [ 1.19708987e-09 -3.94296339e-10 2.00228939e-09] [-1.19708987e-09 -3.94296339e-10 -2.00228939e-09] [ 2.00228939e-09 -1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 -1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 1.19708987e-09 3.94296339e-10] [-3.94296339e-10 2.00228939e-09 -1.19708987e-09] [-3.94296339e-10 -2.00228939e-09 1.19708987e-09] [ 3.94296339e-10 -2.00228939e-09 -1.19708987e-09] [ 3.94296339e-10 2.00228939e-09 1.19708987e-09] [-1.19708987e-09 -3.94296339e-10 2.00228939e-09] [ 1.19708987e-09 -3.94296339e-10 -2.00228939e-09] [-1.19708987e-09 3.94296339e-10 -2.00228939e-09] [ 1.19708987e-09 3.94296339e-10 2.00228939e-09] [ 2.00228939e-09 -1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 1.19708987e-09 -3.94296339e-10] [-2.00228939e-09 -1.19708987e-09 3.94296339e-10] [ 2.00228939e-09 1.19708987e-09 3.94296339e-10] [-3.94296339e-10 2.00228939e-09 -1.19708987e-09] [-3.94296339e-10 -2.00228939e-09 1.19708987e-09] [ 3.94296339e-10 -2.00228939e-09 -1.19708987e-09] [ 3.94296339e-10 2.00228939e-09 1.19708987e-09] [-1.19708987e-09 -3.94296339e-10 2.00228939e-09] [ 1.19708987e-09 -3.94296339e-10 -2.00228939e-09] [-1.19708987e-09 3.94296339e-10 -2.00228939e-09] [ 1.19708987e-09 3.94296339e-10 2.00228939e-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] [ 2.17855165e-09 -8.27284766e-47 1.73725423e-30] [-2.17855165e-09 4.34313558e-32 3.13520100e-31] [-2.17855165e-09 -5.15747350e-32 -2.26490316e-94] [ 2.17855165e-09 -8.68627116e-32 1.91097965e-30] [ 1.73725423e-30 2.17855165e-09 1.08578389e-32] [ 5.30948324e-30 -2.17855165e-09 -2.94981470e-75] [-2.08470508e-30 -2.17855165e-09 -1.73725423e-31] [-1.12921525e-30 2.17855165e-09 1.73725423e-31] [ 6.78614934e-33 1.60696016e-30 2.17855165e-09] [ 1.07109955e-67 2.43215592e-30 -2.17855165e-09] [-8.68627116e-32 -2.25843050e-30 -2.17855165e-09] [-8.68627116e-32 -1.04235254e-30 2.17855165e-09] [-2.17855165e-09 8.27284766e-47 -1.06406822e-30] [ 2.17855165e-09 -2.06298940e-31 2.26141149e-94] [ 2.17855165e-09 -4.34313558e-32 1.38980339e-30] [-2.17855165e-09 8.27284766e-47 -2.26420483e-94] [-3.34421440e-30 -2.17855165e-09 -2.94981470e-75] [ 3.47450846e-30 2.17855165e-09 -1.73725423e-31] [-5.42891947e-31 2.17855165e-09 1.73725423e-31] [ 3.47450846e-31 -2.17855165e-09 -2.94981470e-75] [-1.53014221e-67 -3.47450846e-30 -2.17855165e-09] [-1.73725423e-31 6.29754659e-31 2.17855165e-09] [ 2.60588135e-31 3.47450846e-30 2.17855165e-09] [-4.34313558e-32 -2.02905865e-30 -2.17855165e-09]] stress = [ 2.18971666e-010 2.18971666e-010 2.18971666e-010 -2.50101197e-073 -2.25142843e-110 -1.15829725e-063] energy per atom = -7.863667516888071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0