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 15:21:18 -0.000537 0.000311 BFGS: 1 15:21:18 -0.000537 0.000311 BFGS: 2 15:21:18 -0.000586 0.000339 BFGS: 3 15:21:18 -0.000642 0.000394 BFGS: 4 15:21:18 -0.000704 0.000431 BFGS: 5 15:21:18 -0.000771 0.000472 BFGS: 6 15:21:18 -0.000846 0.000518 BFGS: 7 15:21:18 -0.000927 0.000569 BFGS: 8 15:21:18 -0.001017 0.000625 BFGS: 9 15:21:18 -0.001115 0.000689 BFGS: 10 15:21:18 -0.001224 0.000759 BFGS: 11 15:21:18 -0.001343 0.000838 BFGS: 12 15:21:18 -0.001475 0.000926 BFGS: 13 15:21:18 -0.001621 0.001025 BFGS: 14 15:21:18 -0.001783 0.001136 BFGS: 15 15:21:18 -0.001963 0.001260 BFGS: 16 15:21:18 -0.002162 0.001401 BFGS: 17 15:21:18 -0.002389 0.001670 BFGS: 18 15:21:18 -0.002654 0.001862 BFGS: 19 15:21:18 -0.002949 0.002080 BFGS: 20 15:21:18 -0.003280 0.002328 BFGS: 21 15:21:18 -0.003649 0.002609 BFGS: 22 15:21:18 -0.004064 0.002929 BFGS: 23 15:21:18 -0.004530 0.003294 BFGS: 24 15:21:18 -0.005055 0.003711 BFGS: 25 15:21:19 -0.005647 0.004189 BFGS: 26 15:21:19 -0.006322 0.004804 BFGS: 27 15:21:19 -0.007089 0.005443 BFGS: 28 15:21:19 -0.007960 0.006179 BFGS: 29 15:21:19 -0.008949 0.007027 BFGS: 30 15:21:19 -0.010075 0.008008 BFGS: 31 15:21:19 -0.011359 0.009142 BFGS: 32 15:21:19 -0.012844 0.010609 BFGS: 33 15:21:19 -0.014549 0.012157 BFGS: 34 15:21:19 -0.016503 0.013953 BFGS: 35 15:21:19 -0.018749 0.016038 BFGS: 36 15:21:19 -0.021336 0.018514 BFGS: 37 15:21:19 -0.024319 0.021331 BFGS: 38 15:21:19 -0.027757 0.024593 BFGS: 39 15:21:19 -0.031727 0.028684 BFGS: 40 15:21:19 -0.036350 0.033056 BFGS: 41 15:21:19 -0.041674 0.038025 BFGS: 42 15:21:19 -0.047791 0.043641 BFGS: 43 15:21:20 -0.054789 0.049756 BFGS: 44 15:21:20 -0.062741 0.056500 BFGS: 45 15:21:20 -0.071705 0.062955 BFGS: 46 15:21:20 -0.081593 0.068758 BFGS: 47 15:21:20 -0.092197 0.072071 BFGS: 48 15:21:20 -0.102988 0.070643 BFGS: 49 15:21:20 -0.112907 0.059611 BFGS: 50 15:21:20 -0.119965 0.030560 BFGS: 51 15:21:20 -0.120579 0.029947 BFGS: 52 15:21:21 -0.121409 0.005610 BFGS: 53 15:21:21 -0.121446 0.000767 BFGS: 54 15:21:21 -0.121447 0.000024 BFGS: 55 15:21:21 -0.121447 0.000000 BFGS: 56 15:21:21 -0.121447 0.000000 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 15:21:23 -0.000759 0.000442 BFGS: 1 15:21:23 -0.000759 0.000442 BFGS: 2 15:21:23 -0.000828 0.000483 BFGS: 3 15:21:23 -0.000904 0.000528 BFGS: 4 15:21:23 -0.000987 0.000577 BFGS: 5 15:21:23 -0.001077 0.000632 BFGS: 6 15:21:23 -0.001177 0.000694 BFGS: 7 15:21:23 -0.001286 0.000761 BFGS: 8 15:21:23 -0.001405 0.000837 BFGS: 9 15:21:23 -0.001537 0.000921 BFGS: 10 15:21:23 -0.001682 0.001015 BFGS: 11 15:21:23 -0.001842 0.001120 BFGS: 12 15:21:23 -0.002019 0.001238 BFGS: 13 15:21:23 -0.002214 0.001370 BFGS: 14 15:21:23 -0.002439 0.001625 BFGS: 15 15:21:23 -0.002696 0.001803 BFGS: 16 15:21:23 -0.002981 0.002004 BFGS: 17 15:21:23 -0.003299 0.002230 BFGS: 18 15:21:23 -0.003652 0.002486 BFGS: 19 15:21:23 -0.004046 0.002776 BFGS: 20 15:21:23 -0.004486 0.003104 BFGS: 21 15:21:23 -0.004979 0.003476 BFGS: 22 15:21:23 -0.005532 0.003900 BFGS: 23 15:21:24 -0.006157 0.004445 BFGS: 24 15:21:24 -0.006865 0.005004 BFGS: 25 15:21:24 -0.007662 0.005643 BFGS: 26 15:21:24 -0.008562 0.006375 BFGS: 27 15:21:24 -0.009580 0.007214 BFGS: 28 15:21:24 -0.010733 0.008177 BFGS: 29 15:21:24 -0.012047 0.009421 BFGS: 30 15:21:24 -0.013555 0.010715 BFGS: 31 15:21:24 -0.015271 0.012207 BFGS: 32 15:21:24 -0.017228 0.013926 BFGS: 33 15:21:24 -0.019462 0.015908 BFGS: 34 15:21:24 -0.022022 0.018246 BFGS: 35 15:21:24 -0.024952 0.020885 BFGS: 36 15:21:24 -0.028307 0.023916 BFGS: 37 15:21:24 -0.032159 0.027705 BFGS: 38 15:21:24 -0.036609 0.031710 BFGS: 39 15:21:24 -0.041698 0.036232 BFGS: 40 15:21:25 -0.047507 0.041317 BFGS: 41 15:21:25 -0.054113 0.046833 BFGS: 42 15:21:25 -0.061573 0.052934 BFGS: 43 15:21:25 -0.069958 0.058836 BFGS: 44 15:21:25 -0.079196 0.064167 BFGS: 45 15:21:25 -0.089158 0.068085 BFGS: 46 15:21:25 -0.099457 0.068524 BFGS: 47 15:21:25 -0.109364 0.062082 BFGS: 48 15:21:25 -0.117502 0.043648 BFGS: 49 15:21:26 -0.121425 0.004070 BFGS: 50 15:21:26 -0.121443 0.001843 BFGS: 51 15:21:26 -0.121447 0.000043 BFGS: 52 15:21:26 -0.121447 0.000000 BFGS: 53 15:21:26 -0.121447 0.000000 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 15:21:28 -0.000349 0.000217 BFGS: 1 15:21:28 -0.000349 0.000217 BFGS: 2 15:21:28 -0.000383 0.000237 BFGS: 3 15:21:28 -0.000420 0.000259 BFGS: 4 15:21:28 -0.000461 0.000283 BFGS: 5 15:21:28 -0.000505 0.000310 BFGS: 6 15:21:28 -0.000554 0.000341 BFGS: 7 15:21:28 -0.000608 0.000397 BFGS: 8 15:21:28 -0.000671 0.000437 BFGS: 9 15:21:28 -0.000740 0.000481 BFGS: 10 15:21:28 -0.000816 0.000530 BFGS: 11 15:21:28 -0.000899 0.000586 BFGS: 12 15:21:28 -0.000992 0.000647 BFGS: 13 15:21:28 -0.001094 0.000717 BFGS: 14 15:21:28 -0.001207 0.000794 BFGS: 15 15:21:28 -0.001333 0.000882 BFGS: 16 15:21:28 -0.001472 0.000981 BFGS: 17 15:21:28 -0.001627 0.001092 BFGS: 18 15:21:28 -0.001801 0.001218 BFGS: 19 15:21:28 -0.001994 0.001362 BFGS: 20 15:21:28 -0.002210 0.001524 BFGS: 21 15:21:28 -0.002462 0.001829 BFGS: 22 15:21:28 -0.002753 0.002055 BFGS: 23 15:21:28 -0.003080 0.002313 BFGS: 24 15:21:28 -0.003449 0.002608 BFGS: 25 15:21:28 -0.003865 0.002946 BFGS: 26 15:21:28 -0.004335 0.003335 BFGS: 27 15:21:28 -0.004868 0.003782 BFGS: 28 15:21:28 -0.005473 0.004299 BFGS: 29 15:21:28 -0.006167 0.004965 BFGS: 30 15:21:29 -0.006963 0.005667 BFGS: 31 15:21:29 -0.007872 0.006483 BFGS: 32 15:21:29 -0.008914 0.007431 BFGS: 33 15:21:29 -0.010110 0.008536 BFGS: 34 15:21:29 -0.011484 0.009826 BFGS: 35 15:21:29 -0.013090 0.011502 BFGS: 36 15:21:29 -0.014946 0.013295 BFGS: 37 15:21:29 -0.017094 0.015396 BFGS: 38 15:21:29 -0.019583 0.017859 BFGS: 39 15:21:29 -0.022480 0.020805 BFGS: 40 15:21:29 -0.025848 0.024191 BFGS: 41 15:21:29 -0.029765 0.028138 BFGS: 42 15:21:29 -0.034357 0.033105 BFGS: 43 15:21:29 -0.039714 0.038447 BFGS: 44 15:21:29 -0.045928 0.044561 BFGS: 45 15:21:29 -0.053111 0.051311 BFGS: 46 15:21:29 -0.061346 0.058545 BFGS: 47 15:21:30 -0.070724 0.066160 BFGS: 48 15:21:30 -0.081155 0.072795 BFGS: 49 15:21:30 -0.092407 0.076560 BFGS: 50 15:21:30 -0.103846 0.074514 BFGS: 51 15:21:30 -0.114158 0.060316 BFGS: 52 15:21:30 -0.120776 0.023283 BFGS: 53 15:21:30 -0.121051 0.020849 BFGS: 54 15:21:31 -0.121440 0.002550 BFGS: 55 15:21:31 -0.121447 0.000238 BFGS: 56 15:21:31 -0.121447 0.000003 BFGS: 57 15:21:31 -0.121447 0.000000 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