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 15:29:57 -0.000537 0.000311 BFGS: 1 15:29:57 -0.000537 0.000311 BFGS: 2 15:29:57 -0.000586 0.000339 BFGS: 3 15:29:57 -0.000642 0.000394 BFGS: 4 15:29:57 -0.000704 0.000431 BFGS: 5 15:29:57 -0.000771 0.000472 BFGS: 6 15:29:57 -0.000846 0.000518 BFGS: 7 15:29:57 -0.000927 0.000569 BFGS: 8 15:29:57 -0.001017 0.000625 BFGS: 9 15:29:57 -0.001115 0.000689 BFGS: 10 15:29:57 -0.001224 0.000759 BFGS: 11 15:29:57 -0.001343 0.000838 BFGS: 12 15:29:57 -0.001475 0.000926 BFGS: 13 15:29:57 -0.001621 0.001025 BFGS: 14 15:29:57 -0.001783 0.001136 BFGS: 15 15:29:57 -0.001963 0.001260 BFGS: 16 15:29:57 -0.002162 0.001401 BFGS: 17 15:29:57 -0.002389 0.001670 BFGS: 18 15:29:57 -0.002654 0.001862 BFGS: 19 15:29:57 -0.002949 0.002080 BFGS: 20 15:29:57 -0.003280 0.002328 BFGS: 21 15:29:57 -0.003649 0.002609 BFGS: 22 15:29:57 -0.004064 0.002929 BFGS: 23 15:29:57 -0.004530 0.003294 BFGS: 24 15:29:57 -0.005055 0.003711 BFGS: 25 15:29:57 -0.005647 0.004189 BFGS: 26 15:29:57 -0.006322 0.004804 BFGS: 27 15:29:57 -0.007089 0.005443 BFGS: 28 15:29:57 -0.007960 0.006179 BFGS: 29 15:29:57 -0.008949 0.007027 BFGS: 30 15:29:58 -0.010075 0.008008 BFGS: 31 15:29:58 -0.011359 0.009142 BFGS: 32 15:29:58 -0.012844 0.010609 BFGS: 33 15:29:58 -0.014549 0.012157 BFGS: 34 15:29:58 -0.016503 0.013953 BFGS: 35 15:29:58 -0.018749 0.016038 BFGS: 36 15:29:58 -0.021336 0.018514 BFGS: 37 15:29:58 -0.024319 0.021331 BFGS: 38 15:29:58 -0.027757 0.024593 BFGS: 39 15:29:58 -0.031727 0.028684 BFGS: 40 15:29:58 -0.036350 0.033056 BFGS: 41 15:29:58 -0.041674 0.038025 BFGS: 42 15:29:58 -0.047791 0.043641 BFGS: 43 15:29:58 -0.054789 0.049756 BFGS: 44 15:29:58 -0.062741 0.056500 BFGS: 45 15:29:59 -0.071705 0.062955 BFGS: 46 15:29:59 -0.081593 0.068758 BFGS: 47 15:29:59 -0.092197 0.072071 BFGS: 48 15:29:59 -0.102988 0.070643 BFGS: 49 15:29:59 -0.112907 0.059611 BFGS: 50 15:29:59 -0.119965 0.030560 BFGS: 51 15:29:59 -0.120579 0.029947 BFGS: 52 15:30:00 -0.121409 0.005610 BFGS: 53 15:30:00 -0.121446 0.000767 BFGS: 54 15:30:00 -0.121447 0.000024 BFGS: 55 15:30:00 -0.121447 0.000000 BFGS: 56 15:30:00 -0.121447 0.000000 Minimization converged after 56 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.948600050934698e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.71560926e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.76061506e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[1.5952997750875182, 1.95261782292104e-32, 7.117815531327759e-33], [5.866009052956291e-33, 1.5952997750875182, -1.446095512060064e-17], [-7.23342987294052e-33, -1.446095512060065e-17, 1.5952997750875153]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.94860005e-12 4.94860005e-12 4.94860005e-12 9.18001264e-29 -4.00344325e-60 -6.83795425e-61] energy per atom = -0.030361780763964858 =============================================== ==== 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 15:30:02 -0.000759 0.000442 BFGS: 1 15:30:02 -0.000759 0.000442 BFGS: 2 15:30:02 -0.000828 0.000483 BFGS: 3 15:30:02 -0.000904 0.000528 BFGS: 4 15:30:02 -0.000987 0.000577 BFGS: 5 15:30:02 -0.001077 0.000632 BFGS: 6 15:30:02 -0.001177 0.000694 BFGS: 7 15:30:02 -0.001286 0.000761 BFGS: 8 15:30:02 -0.001405 0.000837 BFGS: 9 15:30:02 -0.001537 0.000921 BFGS: 10 15:30:02 -0.001682 0.001015 BFGS: 11 15:30:02 -0.001842 0.001120 BFGS: 12 15:30:02 -0.002019 0.001238 BFGS: 13 15:30:02 -0.002214 0.001370 BFGS: 14 15:30:02 -0.002439 0.001625 BFGS: 15 15:30:02 -0.002696 0.001803 BFGS: 16 15:30:02 -0.002981 0.002004 BFGS: 17 15:30:02 -0.003299 0.002230 BFGS: 18 15:30:02 -0.003652 0.002486 BFGS: 19 15:30:02 -0.004046 0.002776 BFGS: 20 15:30:02 -0.004486 0.003104 BFGS: 21 15:30:02 -0.004979 0.003476 BFGS: 22 15:30:02 -0.005532 0.003900 BFGS: 23 15:30:02 -0.006157 0.004445 BFGS: 24 15:30:03 -0.006865 0.005004 BFGS: 25 15:30:03 -0.007662 0.005643 BFGS: 26 15:30:03 -0.008562 0.006375 BFGS: 27 15:30:03 -0.009580 0.007214 BFGS: 28 15:30:03 -0.010733 0.008177 BFGS: 29 15:30:03 -0.012047 0.009421 BFGS: 30 15:30:03 -0.013555 0.010715 BFGS: 31 15:30:03 -0.015271 0.012207 BFGS: 32 15:30:03 -0.017228 0.013926 BFGS: 33 15:30:03 -0.019462 0.015908 BFGS: 34 15:30:03 -0.022022 0.018246 BFGS: 35 15:30:03 -0.024952 0.020885 BFGS: 36 15:30:03 -0.028307 0.023916 BFGS: 37 15:30:03 -0.032159 0.027705 BFGS: 38 15:30:03 -0.036609 0.031710 BFGS: 39 15:30:03 -0.041698 0.036232 BFGS: 40 15:30:04 -0.047507 0.041317 BFGS: 41 15:30:04 -0.054113 0.046833 BFGS: 42 15:30:04 -0.061573 0.052934 BFGS: 43 15:30:04 -0.069958 0.058836 BFGS: 44 15:30:04 -0.079196 0.064167 BFGS: 45 15:30:04 -0.089158 0.068085 BFGS: 46 15:30:04 -0.099457 0.068524 BFGS: 47 15:30:04 -0.109364 0.062082 BFGS: 48 15:30:04 -0.117502 0.043648 BFGS: 49 15:30:05 -0.121425 0.004070 BFGS: 50 15:30:05 -0.121443 0.001843 BFGS: 51 15:30:05 -0.121447 0.000043 BFGS: 52 15:30:05 -0.121447 0.000000 BFGS: 53 15:30:05 -0.121447 0.000000 Minimization converged after 53 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.2399574351160074e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.57341389e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.79481291e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.86320861e-33]] cellpar = Cell([[1.5952997749842397, 9.405455903305398e-33, -3.330206650103266e-34], [1.5794828129852675e-32, 1.5952997749842424, 5.5140113338507526e-17], [-7.775978662252825e-34, 5.514011333850747e-17, 1.5952997749842406]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.23995744e-11 -4.23995744e-11 -4.23995744e-11 -3.71222555e-27 -1.65428040e-59 -9.78438994e-59] energy per atom = -0.0303617807639637 =============================================== ==== 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 15:30:07 -0.000349 0.000217 BFGS: 1 15:30:07 -0.000349 0.000217 BFGS: 2 15:30:07 -0.000383 0.000237 BFGS: 3 15:30:07 -0.000420 0.000259 BFGS: 4 15:30:07 -0.000461 0.000283 BFGS: 5 15:30:07 -0.000505 0.000310 BFGS: 6 15:30:07 -0.000554 0.000341 BFGS: 7 15:30:07 -0.000608 0.000397 BFGS: 8 15:30:07 -0.000671 0.000437 BFGS: 9 15:30:07 -0.000740 0.000481 BFGS: 10 15:30:07 -0.000816 0.000530 BFGS: 11 15:30:07 -0.000899 0.000586 BFGS: 12 15:30:07 -0.000992 0.000647 BFGS: 13 15:30:07 -0.001094 0.000717 BFGS: 14 15:30:07 -0.001207 0.000794 BFGS: 15 15:30:07 -0.001333 0.000882 BFGS: 16 15:30:07 -0.001472 0.000981 BFGS: 17 15:30:07 -0.001627 0.001092 BFGS: 18 15:30:07 -0.001801 0.001218 BFGS: 19 15:30:07 -0.001994 0.001362 BFGS: 20 15:30:07 -0.002210 0.001524 BFGS: 21 15:30:07 -0.002462 0.001829 BFGS: 22 15:30:07 -0.002753 0.002055 BFGS: 23 15:30:07 -0.003080 0.002313 BFGS: 24 15:30:07 -0.003449 0.002608 BFGS: 25 15:30:07 -0.003865 0.002946 BFGS: 26 15:30:07 -0.004335 0.003335 BFGS: 27 15:30:07 -0.004868 0.003782 BFGS: 28 15:30:07 -0.005473 0.004299 BFGS: 29 15:30:07 -0.006167 0.004965 BFGS: 30 15:30:07 -0.006963 0.005667 BFGS: 31 15:30:07 -0.007872 0.006483 BFGS: 32 15:30:07 -0.008914 0.007431 BFGS: 33 15:30:08 -0.010110 0.008536 BFGS: 34 15:30:08 -0.011484 0.009826 BFGS: 35 15:30:08 -0.013090 0.011502 BFGS: 36 15:30:08 -0.014946 0.013295 BFGS: 37 15:30:08 -0.017094 0.015396 BFGS: 38 15:30:08 -0.019583 0.017859 BFGS: 39 15:30:08 -0.022480 0.020805 BFGS: 40 15:30:08 -0.025848 0.024191 BFGS: 41 15:30:08 -0.029765 0.028138 BFGS: 42 15:30:08 -0.034357 0.033105 BFGS: 43 15:30:08 -0.039714 0.038447 BFGS: 44 15:30:08 -0.045928 0.044561 BFGS: 45 15:30:08 -0.053111 0.051311 BFGS: 46 15:30:08 -0.061346 0.058545 BFGS: 47 15:30:08 -0.070724 0.066160 BFGS: 48 15:30:09 -0.081155 0.072795 BFGS: 49 15:30:09 -0.092407 0.076560 BFGS: 50 15:30:09 -0.103846 0.074514 BFGS: 51 15:30:09 -0.114158 0.060316 BFGS: 52 15:30:09 -0.120776 0.023283 BFGS: 53 15:30:09 -0.121051 0.020849 BFGS: 54 15:30:09 -0.121440 0.002550 BFGS: 55 15:30:10 -0.121447 0.000238 BFGS: 56 15:30:10 -0.121447 0.000003 BFGS: 57 15:30:10 -0.121447 0.000000 Minimization converged after 57 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.339240493001339e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ne', 'Ne', 'Ne', 'Ne'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.72024165e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[1.5952997779978852, -3.5319599254862875e-33, 1.268528345783406e-32], [-8.591447202365403e-33, 1.5952997779978852, 6.942358685288634e-18], [2.0573150980945377e-32, 6.942358685288631e-18, 1.5952997779978861]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [1.33924049e-09 1.33924049e-09 1.33924049e-09 6.26335799e-25 8.74999131e-35 1.22946627e-50] energy per atom = -0.030361780763964348 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0