element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_hP4_156_ab_a_b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5712', '1.726159', '0.64183205', '0.0038650843', '0.17023837', '0.5130645'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0. 0. 0.64183205] [0.33333333 0.66666667 0.17023837] [0. 0. 0.00386508] [0.33333333 0.66666667 0.5130645 ]] spacegroup = 156 cell = [[2.5712, 0, 0], [-1.2856, 2.2267245182105, 0], [0, 0, 4.4383]] ========================================= Step Time Energy fmax BFGS: 0 16:06:56 -55.764219 13.6172 BFGS: 1 16:06:56 -57.435140 12.2405 BFGS: 2 16:06:56 -58.843953 10.1278 BFGS: 3 16:06:56 -59.968727 5.9201 BFGS: 4 16:06:56 -60.452780 7.2405 BFGS: 5 16:06:56 -60.779533 5.9664 BFGS: 6 16:06:56 -61.210446 7.7841 BFGS: 7 16:06:56 -61.650746 8.3256 BFGS: 8 16:06:57 -62.097428 8.7402 BFGS: 9 16:06:57 -62.542371 11.5683 BFGS: 10 16:06:57 -62.980359 15.6883 BFGS: 11 16:06:57 -63.401282 20.2562 BFGS: 12 16:06:57 -63.805984 23.7212 BFGS: 13 16:06:57 -64.196533 28.1723 BFGS: 14 16:06:57 -64.579653 31.5295 BFGS: 15 16:06:57 -64.968578 35.0534 BFGS: 16 16:06:57 -65.370735 38.1445 BFGS: 17 16:06:57 -65.796122 41.4185 BFGS: 18 16:06:57 -66.249790 44.0566 BFGS: 19 16:06:57 -66.735885 47.4272 BFGS: 20 16:06:57 -67.251398 49.6851 BFGS: 21 16:06:57 -67.805587 53.0283 BFGS: 22 16:06:57 -68.384378 54.9875 BFGS: 23 16:06:57 -68.997577 58.3161 BFGS: 24 16:06:57 -69.627878 60.3506 BFGS: 25 16:06:57 -70.262485 62.4693 BFGS: 26 16:06:57 -70.906507 63.8842 BFGS: 27 16:06:57 -71.562570 65.0985 BFGS: 28 16:06:57 -72.240008 65.9719 BFGS: 29 16:06:58 -72.951744 67.4131 BFGS: 30 16:06:58 -73.707981 68.6226 BFGS: 31 16:06:58 -74.520391 69.4925 BFGS: 32 16:06:58 -75.408300 70.2669 BFGS: 33 16:06:58 -76.387986 70.6708 BFGS: 34 16:06:58 -77.478285 71.3317 BFGS: 35 16:06:58 -78.687296 71.5749 BFGS: 36 16:06:58 -80.020817 72.1568 BFGS: 37 16:06:58 -81.466575 72.4400 BFGS: 38 16:06:59 -83.018520 73.4546 BFGS: 39 16:06:59 -84.653786 73.6220 BFGS: 40 16:06:59 -86.377112 75.1961 BFGS: 41 16:06:59 -88.163642 74.8076 BFGS: 42 16:06:59 -90.017808 77.8987 BFGS: 43 16:07:00 -91.723772 65.4602 BFGS: 44 16:07:00 -93.572681 63.3403 BFGS: 45 16:07:01 -95.585637 74.5384 BFGS: 46 16:07:01 -97.576532 81.1010 BFGS: 47 16:07:01 -99.526655 84.4851 BFGS: 48 16:07:01 -101.456219 87.6655 BFGS: 49 16:07:01 -103.342897 88.8271 BFGS: 50 16:07:02 -105.178742 90.2463 BFGS: 51 16:07:02 -106.927921 88.2723 BFGS: 52 16:07:02 -108.577580 88.6547 BFGS: 53 16:07:02 -110.090813 81.4454 BFGS: 54 16:07:03 -111.457747 81.7273 BFGS: 55 16:07:03 -112.640193 70.2332 BFGS: 56 16:07:03 -113.624274 65.5258 BFGS: 57 16:07:04 -114.389272 51.6331 BFGS: 58 16:07:04 -114.923831 41.2221 BFGS: 59 16:07:05 -115.235254 23.3878 BFGS: 60 16:07:05 -115.345238 15.3787 BFGS: 61 16:07:05 -115.412654 5.4502 BFGS: 62 16:07:06 -115.427151 5.0333 BFGS: 63 16:07:06 -115.428487 4.8519 BFGS: 64 16:07:06 -115.429294 5.1289 BFGS: 65 16:07:07 -115.431353 5.6556 BFGS: 66 16:07:07 -115.436733 6.9333 BFGS: 67 16:07:07 -115.451391 9.1896 BFGS: 68 16:07:07 -115.489580 12.9772 BFGS: 69 16:07:08 -115.543949 16.2511 BFGS: 70 16:07:08 -115.608607 19.0796 BFGS: 71 16:07:08 -115.680682 21.7669 BFGS: 72 16:07:09 -115.741351 24.9780 BFGS: 73 16:07:09 -116.071185 12.0378 BFGS: 74 16:07:09 -116.183566 14.6508 BFGS: 75 16:07:09 -116.269973 17.4866 BFGS: 76 16:07:09 -116.472708 17.9739 BFGS: 77 16:07:09 -116.780067 18.1239 BFGS: 78 16:07:10 -117.148773 17.5463 BFGS: 79 16:07:10 -117.569380 17.0821 BFGS: 80 16:07:10 -118.042037 16.4686 BFGS: 81 16:07:11 -118.573143 15.9554 BFGS: 82 16:07:11 -119.169783 15.4019 BFGS: 83 16:07:11 -119.841028 14.8751 BFGS: 84 16:07:11 -120.600166 14.3897 BFGS: 85 16:07:12 -121.463520 14.4919 BFGS: 86 16:07:12 -122.448793 15.2595 BFGS: 87 16:07:12 -123.578834 16.1967 BFGS: 88 16:07:12 -124.874489 17.3387 BFGS: 89 16:07:13 -126.357745 18.6376 BFGS: 90 16:07:13 -128.036209 19.8192 BFGS: 91 16:07:13 -129.882555 20.2834 BFGS: 92 16:07:13 -131.795495 18.9048 BFGS: 93 16:07:13 -133.579783 18.7860 BFGS: 94 16:07:13 -134.988451 17.4698 BFGS: 95 16:07:13 -135.850544 14.6634 BFGS: 96 16:07:14 -136.348420 20.5406 BFGS: 97 16:07:14 -136.700442 12.7127 BFGS: 98 16:07:14 -136.940771 18.5337 BFGS: 99 16:07:14 -137.150683 18.5955 BFGS: 100 16:07:14 -137.328813 7.3054 BFGS: 101 16:07:14 -137.354370 2.2361 BFGS: 102 16:07:14 -137.357542 0.1508 BFGS: 103 16:07:14 -137.357570 0.0060 BFGS: 104 16:07:15 -137.357570 0.0017 BFGS: 105 16:07:15 -137.357570 0.0002 BFGS: 106 16:07:15 -137.357570 0.0000 BFGS: 107 16:07:15 -137.357570 0.0000 BFGS: 108 16:07:15 -137.357570 0.0000 BFGS: 109 16:07:15 -137.357570 0.0000 Minimization converged after 109 steps. Maximum force component: 1.4831221717328395e-09 eV/Angstrom Maximum stress component: 3.0307963954120893e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'N'] basis = [[1.27277676e-31 0.00000000e+00 6.92574626e-01] [3.33333333e-01 6.66666667e-01 2.01093105e-01] [3.03032322e-32 3.67419002e-32 9.66952543e-01] [3.33333333e-01 6.66666667e-01 4.68379731e-01]] cellpar = Cell([[1.5494879612612216, 1.8822425299899895e-17, -2.5950148714151306e-16], [-0.7747439806306108, 1.3418959373103727, -5.405308331479877e-16], [-9.520880591424082e-16, -2.8381660441357453e-15, 5.520479423473945]]) forces = [[ 1.74002330e-25 5.18699400e-25 -1.00891538e-09] [ 1.08363616e-25 3.23030977e-25 -6.28323302e-10] [-2.55786283e-25 -7.62496636e-25 1.48312217e-09] [-2.65800940e-26 -7.92350239e-26 1.54119002e-10]] stress = [-2.96818393e-11 -2.96818393e-11 -3.03079640e-10 -3.87710693e-25 3.27012187e-25 -1.98500320e-27] energy per atom = -34.33939251048807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0