element(s): ['Ne'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.1975'] Parameter values for parameter set 1: ['3.9972'] Parameter values for parameter set 2: ['4.4573'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1975, 0, 0], [0, 4.1975, 0], [0, 0, 4.1975]] ========================================= Step Time Energy fmax BFGS: 0 17:06:38 -0.000537 0.0003 BFGS: 1 17:06:38 -0.000537 0.0003 BFGS: 2 17:06:38 -0.000586 0.0003 BFGS: 3 17:06:38 -0.000642 0.0004 BFGS: 4 17:06:38 -0.000704 0.0004 BFGS: 5 17:06:38 -0.000771 0.0005 BFGS: 6 17:06:38 -0.000846 0.0005 BFGS: 7 17:06:38 -0.000927 0.0006 BFGS: 8 17:06:38 -0.001017 0.0006 BFGS: 9 17:06:38 -0.001115 0.0007 BFGS: 10 17:06:38 -0.001224 0.0008 BFGS: 11 17:06:38 -0.001343 0.0008 BFGS: 12 17:06:38 -0.001475 0.0009 BFGS: 13 17:06:38 -0.001621 0.0010 BFGS: 14 17:06:38 -0.001783 0.0011 BFGS: 15 17:06:38 -0.001963 0.0013 BFGS: 16 17:06:38 -0.002162 0.0014 BFGS: 17 17:06:38 -0.002389 0.0017 BFGS: 18 17:06:38 -0.002654 0.0019 BFGS: 19 17:06:38 -0.002949 0.0021 BFGS: 20 17:06:38 -0.003280 0.0023 BFGS: 21 17:06:39 -0.003649 0.0026 BFGS: 22 17:06:39 -0.004064 0.0029 BFGS: 23 17:06:39 -0.004530 0.0033 BFGS: 24 17:06:39 -0.005055 0.0037 BFGS: 25 17:06:39 -0.005647 0.0042 BFGS: 26 17:06:39 -0.006322 0.0048 BFGS: 27 17:06:39 -0.007089 0.0054 BFGS: 28 17:06:39 -0.007960 0.0062 BFGS: 29 17:06:39 -0.008949 0.0070 BFGS: 30 17:06:39 -0.010075 0.0080 BFGS: 31 17:06:39 -0.011359 0.0091 BFGS: 32 17:06:39 -0.012844 0.0106 BFGS: 33 17:06:39 -0.014549 0.0122 BFGS: 34 17:06:39 -0.016503 0.0140 BFGS: 35 17:06:39 -0.018749 0.0160 BFGS: 36 17:06:39 -0.021336 0.0185 BFGS: 37 17:06:39 -0.024319 0.0213 BFGS: 38 17:06:39 -0.027757 0.0246 BFGS: 39 17:06:39 -0.031727 0.0287 BFGS: 40 17:06:39 -0.036350 0.0331 BFGS: 41 17:06:40 -0.041674 0.0380 BFGS: 42 17:06:40 -0.047791 0.0436 BFGS: 43 17:06:40 -0.054789 0.0498 BFGS: 44 17:06:40 -0.062741 0.0565 BFGS: 45 17:06:40 -0.071705 0.0630 BFGS: 46 17:06:40 -0.081593 0.0688 BFGS: 47 17:06:40 -0.092197 0.0721 BFGS: 48 17:06:40 -0.102988 0.0706 BFGS: 49 17:06:40 -0.112907 0.0596 BFGS: 50 17:06:41 -0.119965 0.0306 BFGS: 51 17:06:41 -0.120579 0.0299 BFGS: 52 17:06:41 -0.121409 0.0056 BFGS: 53 17:06:41 -0.121446 0.0008 BFGS: 54 17:06:41 -0.121447 0.0000 BFGS: 55 17:06:41 -0.121447 0.0000 BFGS: 56 17:06:41 -0.121447 0.0000 Minimization converged after 56 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.948487554459804e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[1.5952997750875173, -9.62196627878861e-33, 2.878077997942454e-34], [1.7943545779719618e-33, 1.5952997750875169, -2.7227928280891973e-18], [-3.3028812373072012e-34, -2.7227928280892115e-18, 1.5952997750875166]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.94848755e-12 4.94848755e-12 4.94848755e-12 5.53760451e-30 -1.57657502e-36 -3.28973342e-55] energy per atom = -0.03036178076396487 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9972, 0, 0], [0, 3.9972, 0], [0, 0, 3.9972]] ========================================= Step Time Energy fmax BFGS: 0 17:06:43 -0.000759 0.0004 BFGS: 1 17:06:43 -0.000759 0.0004 BFGS: 2 17:06:43 -0.000828 0.0005 BFGS: 3 17:06:43 -0.000904 0.0005 BFGS: 4 17:06:43 -0.000987 0.0006 BFGS: 5 17:06:43 -0.001077 0.0006 BFGS: 6 17:06:43 -0.001177 0.0007 BFGS: 7 17:06:43 -0.001286 0.0008 BFGS: 8 17:06:43 -0.001405 0.0008 BFGS: 9 17:06:43 -0.001537 0.0009 BFGS: 10 17:06:43 -0.001682 0.0010 BFGS: 11 17:06:43 -0.001842 0.0011 BFGS: 12 17:06:43 -0.002019 0.0012 BFGS: 13 17:06:43 -0.002214 0.0014 BFGS: 14 17:06:43 -0.002439 0.0016 BFGS: 15 17:06:43 -0.002696 0.0018 BFGS: 16 17:06:43 -0.002981 0.0020 BFGS: 17 17:06:43 -0.003299 0.0022 BFGS: 18 17:06:43 -0.003652 0.0025 BFGS: 19 17:06:43 -0.004046 0.0028 BFGS: 20 17:06:44 -0.004486 0.0031 BFGS: 21 17:06:44 -0.004979 0.0035 BFGS: 22 17:06:44 -0.005532 0.0039 BFGS: 23 17:06:44 -0.006157 0.0044 BFGS: 24 17:06:44 -0.006865 0.0050 BFGS: 25 17:06:44 -0.007662 0.0056 BFGS: 26 17:06:44 -0.008562 0.0064 BFGS: 27 17:06:44 -0.009580 0.0072 BFGS: 28 17:06:44 -0.010733 0.0082 BFGS: 29 17:06:44 -0.012047 0.0094 BFGS: 30 17:06:44 -0.013555 0.0107 BFGS: 31 17:06:44 -0.015271 0.0122 BFGS: 32 17:06:44 -0.017228 0.0139 BFGS: 33 17:06:44 -0.019462 0.0159 BFGS: 34 17:06:44 -0.022022 0.0182 BFGS: 35 17:06:44 -0.024952 0.0209 BFGS: 36 17:06:44 -0.028307 0.0239 BFGS: 37 17:06:44 -0.032159 0.0277 BFGS: 38 17:06:44 -0.036609 0.0317 BFGS: 39 17:06:45 -0.041698 0.0362 BFGS: 40 17:06:45 -0.047507 0.0413 BFGS: 41 17:06:45 -0.054113 0.0468 BFGS: 42 17:06:45 -0.061573 0.0529 BFGS: 43 17:06:45 -0.069958 0.0588 BFGS: 44 17:06:45 -0.079196 0.0642 BFGS: 45 17:06:45 -0.089158 0.0681 BFGS: 46 17:06:45 -0.099457 0.0685 BFGS: 47 17:06:45 -0.109364 0.0621 BFGS: 48 17:06:46 -0.117502 0.0436 BFGS: 49 17:06:46 -0.121425 0.0041 BFGS: 50 17:06:46 -0.121443 0.0018 BFGS: 51 17:06:46 -0.121447 0.0000 BFGS: 52 17:06:46 -0.121447 0.0000 BFGS: 53 17:06:46 -0.121447 0.0000 Minimization converged after 53 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.239976283574229e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.35896273e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.86320861e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[1.5952997749842406, 2.374675007227685e-32, 1.0567738781715098e-33], [3.595400188797155e-33, 1.5952997749842404, 1.0383509206726718e-16], [-5.729393283115305e-33, 1.0383509206726722e-16, 1.5952997749842406]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.23997628e-11 -4.23997628e-11 -4.23997628e-11 -5.06346642e-28 -1.68892731e-58 2.23158119e-59] energy per atom = -0.03036178076396371 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ne'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.4573, 0, 0], [0, 4.4573, 0], [0, 0, 4.4573]] ========================================= Step Time Energy fmax BFGS: 0 17:06:48 -0.000349 0.0002 BFGS: 1 17:06:48 -0.000349 0.0002 BFGS: 2 17:06:48 -0.000383 0.0002 BFGS: 3 17:06:48 -0.000420 0.0003 BFGS: 4 17:06:48 -0.000461 0.0003 BFGS: 5 17:06:48 -0.000505 0.0003 BFGS: 6 17:06:48 -0.000554 0.0003 BFGS: 7 17:06:48 -0.000608 0.0004 BFGS: 8 17:06:48 -0.000671 0.0004 BFGS: 9 17:06:48 -0.000740 0.0005 BFGS: 10 17:06:48 -0.000816 0.0005 BFGS: 11 17:06:48 -0.000899 0.0006 BFGS: 12 17:06:48 -0.000992 0.0006 BFGS: 13 17:06:48 -0.001094 0.0007 BFGS: 14 17:06:48 -0.001207 0.0008 BFGS: 15 17:06:48 -0.001333 0.0009 BFGS: 16 17:06:48 -0.001472 0.0010 BFGS: 17 17:06:48 -0.001627 0.0011 BFGS: 18 17:06:48 -0.001801 0.0012 BFGS: 19 17:06:48 -0.001994 0.0014 BFGS: 20 17:06:48 -0.002210 0.0015 BFGS: 21 17:06:48 -0.002462 0.0018 BFGS: 22 17:06:48 -0.002753 0.0021 BFGS: 23 17:06:48 -0.003080 0.0023 BFGS: 24 17:06:48 -0.003449 0.0026 BFGS: 25 17:06:48 -0.003865 0.0029 BFGS: 26 17:06:48 -0.004335 0.0033 BFGS: 27 17:06:48 -0.004868 0.0038 BFGS: 28 17:06:48 -0.005473 0.0043 BFGS: 29 17:06:49 -0.006167 0.0050 BFGS: 30 17:06:49 -0.006963 0.0057 BFGS: 31 17:06:49 -0.007872 0.0065 BFGS: 32 17:06:49 -0.008914 0.0074 BFGS: 33 17:06:49 -0.010110 0.0085 BFGS: 34 17:06:49 -0.011484 0.0098 BFGS: 35 17:06:49 -0.013090 0.0115 BFGS: 36 17:06:49 -0.014946 0.0133 BFGS: 37 17:06:49 -0.017094 0.0154 BFGS: 38 17:06:49 -0.019583 0.0179 BFGS: 39 17:06:49 -0.022480 0.0208 BFGS: 40 17:06:49 -0.025848 0.0242 BFGS: 41 17:06:49 -0.029765 0.0281 BFGS: 42 17:06:49 -0.034357 0.0331 BFGS: 43 17:06:49 -0.039714 0.0384 BFGS: 44 17:06:50 -0.045928 0.0446 BFGS: 45 17:06:50 -0.053111 0.0513 BFGS: 46 17:06:50 -0.061346 0.0585 BFGS: 47 17:06:50 -0.070724 0.0662 BFGS: 48 17:06:50 -0.081155 0.0728 BFGS: 49 17:06:50 -0.092407 0.0766 BFGS: 50 17:06:50 -0.103846 0.0745 BFGS: 51 17:06:50 -0.114158 0.0603 BFGS: 52 17:06:50 -0.120776 0.0233 BFGS: 53 17:06:51 -0.121051 0.0208 BFGS: 54 17:06:51 -0.121440 0.0025 BFGS: 55 17:06:51 -0.121447 0.0002 BFGS: 56 17:06:51 -0.121447 0.0000 BFGS: 57 17:06:51 -0.121447 0.0000 Minimization converged after 57 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3392405738251752e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.09056688e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[1.5952997779978861, 2.4151323825053758e-32, -4.2661838631905703e-32], [3.995768129454005e-33, 1.595299777997885, -1.9852494369868814e-16], [-5.47229308802576e-33, -1.9852494369868831e-16, 1.595299777997886]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.33924057e-09 1.33924057e-09 1.33924057e-09 6.24790266e-25 -7.39019537e-34 -2.88695192e-50] energy per atom = -0.030361780763964362 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0