element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_g3h_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3658', '0.41613968', '0.604288', '0.40137096', '0.80057512', '0.62764253', '0.1402553', '0.48117432'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.604288 0.395712 0.25 ] [0.40137096 0.59862904 0.25 ] [0.80057512 0.19942488 0.25 ] [0.8597447 0.48738723 0.48117432]] spacegroup = 163 cell = [[12.3658, 0, 0], [-6.1829, 10.709096938118, 0], [0, 0, 5.1459]] ========================================= Step Time Energy fmax BFGS: 0 09:09:19 -266.658702 9.642463 BFGS: 1 09:09:19 -270.337820 4.546133 BFGS: 2 09:09:19 -273.459708 2.233856 BFGS: 3 09:09:19 -275.030146 1.943888 BFGS: 4 09:09:19 -275.657754 2.286223 BFGS: 5 09:09:20 -275.916701 2.269682 BFGS: 6 09:09:20 -276.141283 2.229261 BFGS: 7 09:09:20 -276.335003 2.187918 BFGS: 8 09:09:20 -276.505694 2.148340 BFGS: 9 09:09:20 -276.661128 2.110261 BFGS: 10 09:09:21 -276.806473 2.073123 BFGS: 11 09:09:21 -276.944939 2.038039 BFGS: 12 09:09:21 -277.078674 2.005667 BFGS: 13 09:09:21 -277.208970 1.973194 BFGS: 14 09:09:21 -277.336709 1.941012 BFGS: 15 09:09:22 -277.462424 1.909067 BFGS: 16 09:09:22 -277.586467 1.877203 BFGS: 17 09:09:22 -277.709115 1.845591 BFGS: 18 09:09:22 -277.830534 1.814358 BFGS: 19 09:09:22 -277.950868 1.783531 BFGS: 20 09:09:22 -278.070227 1.753113 BFGS: 21 09:09:22 -278.188698 1.723096 BFGS: 22 09:09:23 -278.306329 1.693455 BFGS: 23 09:09:23 -278.423122 1.664149 BFGS: 24 09:09:23 -278.539104 1.635100 BFGS: 25 09:09:23 -278.654264 1.606400 BFGS: 26 09:09:23 -278.768638 1.577901 BFGS: 27 09:09:23 -278.882211 1.548831 BFGS: 28 09:09:23 -278.994967 1.519183 BFGS: 29 09:09:23 -279.106867 1.488915 BFGS: 30 09:09:23 -279.217914 1.458982 BFGS: 31 09:09:23 -279.328101 1.429350 BFGS: 32 09:09:23 -279.437419 1.400010 BFGS: 33 09:09:23 -279.545871 1.371276 BFGS: 34 09:09:24 -279.653415 1.342211 BFGS: 35 09:09:24 -279.760039 1.312792 BFGS: 36 09:09:24 -279.865697 1.282304 BFGS: 37 09:09:24 -279.970375 1.251788 BFGS: 38 09:09:25 -280.074067 1.221572 BFGS: 39 09:09:25 -280.176758 1.191650 BFGS: 40 09:09:25 -280.278433 1.162021 BFGS: 41 09:09:25 -280.379081 1.132679 BFGS: 42 09:09:25 -280.478687 1.103618 BFGS: 43 09:09:25 -280.577207 1.073539 BFGS: 44 09:09:25 -280.674637 1.043514 BFGS: 45 09:09:26 -280.770926 1.012448 BFGS: 46 09:09:26 -280.866071 0.981621 BFGS: 47 09:09:26 -280.960022 0.950844 BFGS: 48 09:09:26 -281.052744 0.919977 BFGS: 49 09:09:26 -281.144204 0.889355 BFGS: 50 09:09:26 -281.234387 0.858970 BFGS: 51 09:09:26 -281.323282 0.828822 BFGS: 52 09:09:26 -281.410900 0.803467 BFGS: 53 09:09:26 -281.497232 0.794892 BFGS: 54 09:09:27 -281.582264 0.785907 BFGS: 55 09:09:27 -281.665985 0.776539 BFGS: 56 09:09:27 -281.748342 0.766981 BFGS: 57 09:09:27 -281.829358 0.756996 BFGS: 58 09:09:27 -281.909016 0.746614 BFGS: 59 09:09:27 -281.987301 0.735853 BFGS: 60 09:09:27 -282.064201 0.724731 BFGS: 61 09:09:27 -282.139692 0.713267 BFGS: 62 09:09:27 -282.213730 0.701434 BFGS: 63 09:09:27 -282.286272 0.689221 BFGS: 64 09:09:28 -282.357360 0.676568 BFGS: 65 09:09:28 -282.426977 0.663597 BFGS: 66 09:09:28 -282.495089 0.650370 BFGS: 67 09:09:28 -282.561709 0.636874 BFGS: 68 09:09:28 -282.626825 0.623120 BFGS: 69 09:09:28 -282.690397 0.608402 BFGS: 70 09:09:28 -282.752320 0.592864 BFGS: 71 09:09:28 -282.812555 0.577041 BFGS: 72 09:09:28 -282.871063 0.560913 BFGS: 73 09:09:28 -282.927840 0.544463 BFGS: 74 09:09:28 -282.982857 0.527558 BFGS: 75 09:09:29 -283.036129 0.510031 BFGS: 76 09:09:29 -283.087633 0.492207 BFGS: 77 09:09:29 -283.137343 0.474097 BFGS: 78 09:09:29 -283.185168 0.455651 BFGS: 79 09:09:29 -283.231087 0.436551 BFGS: 80 09:09:29 -283.275034 0.416906 BFGS: 81 09:09:29 -283.317001 0.396707 BFGS: 82 09:09:30 -283.356928 0.375927 BFGS: 83 09:09:30 -283.394760 0.354096 BFGS: 84 09:09:30 -283.430356 0.331028 BFGS: 85 09:09:30 -283.463694 0.306901 BFGS: 86 09:09:30 -283.494733 0.281602 BFGS: 87 09:09:30 -283.523467 0.268828 BFGS: 88 09:09:30 -283.550211 0.303386 BFGS: 89 09:09:30 -283.574919 0.338030 BFGS: 90 09:09:30 -283.597657 0.372425 BFGS: 91 09:09:30 -283.618498 0.406544 BFGS: 92 09:09:30 -283.637364 0.439858 BFGS: 93 09:09:30 -283.653726 0.470260 BFGS: 94 09:09:31 -283.668188 0.496715 BFGS: 95 09:09:31 -283.681544 0.518006 BFGS: 96 09:09:31 -283.694633 0.533898 BFGS: 97 09:09:31 -283.708045 0.544029 BFGS: 98 09:09:31 -283.722843 0.545483 BFGS: 99 09:09:31 -283.739896 0.536800 BFGS: 100 09:09:31 -283.759593 0.517884 BFGS: 101 09:09:31 -283.781983 0.488996 BFGS: 102 09:09:31 -283.806701 0.451495 BFGS: 103 09:09:31 -283.833195 0.406196 BFGS: 104 09:09:31 -283.860395 0.356197 BFGS: 105 09:09:31 -283.886977 0.305137 BFGS: 106 09:09:31 -283.910304 0.265173 BFGS: 107 09:09:31 -283.930490 0.265294 BFGS: 108 09:09:31 -283.948350 0.259896 BFGS: 109 09:09:31 -283.964351 0.249668 BFGS: 110 09:09:32 -283.978661 0.234886 BFGS: 111 09:09:32 -283.991137 0.215029 BFGS: 112 09:09:32 -284.001627 0.189208 BFGS: 113 09:09:32 -284.010007 0.155879 BFGS: 114 09:09:32 -284.016152 0.111135 BFGS: 115 09:09:32 -284.019444 0.067826 BFGS: 116 09:09:32 -284.021587 0.060075 BFGS: 117 09:09:32 -284.025077 0.050315 BFGS: 118 09:09:32 -284.026707 0.048821 BFGS: 119 09:09:32 -284.027995 0.050154 BFGS: 120 09:09:32 -284.030077 0.062709 BFGS: 121 09:09:32 -284.034895 0.098123 BFGS: 122 09:09:32 -284.042596 0.129055 BFGS: 123 09:09:32 -284.049545 0.126830 BFGS: 124 09:09:32 -284.056160 0.107602 BFGS: 125 09:09:32 -284.061754 0.079550 BFGS: 126 09:09:32 -284.065730 0.048003 BFGS: 127 09:09:33 -284.067860 0.017388 BFGS: 128 09:09:33 -284.068310 0.012131 BFGS: 129 09:09:33 -284.068348 0.005577 BFGS: 130 09:09:33 -284.068375 0.001959 BFGS: 131 09:09:33 -284.068378 0.003246 BFGS: 132 09:09:33 -284.068379 0.002160 BFGS: 133 09:09:33 -284.068380 0.000833 BFGS: 134 09:09:33 -284.068380 0.000251 BFGS: 135 09:09:33 -284.068380 0.000053 BFGS: 136 09:09:33 -284.068380 0.000006 BFGS: 137 09:09:33 -284.068380 0.000003 BFGS: 138 09:09:33 -284.068380 0.000002 BFGS: 139 09:09:33 -284.068380 0.000001 BFGS: 140 09:09:33 -284.068380 0.000000 BFGS: 141 09:09:34 -284.068380 0.000000 BFGS: 142 09:09:34 -284.068380 0.000000 BFGS: 143 09:09:34 -284.068380 0.000000 Minimization converged after 143 steps. Maximum force component: 6.1008658968568805e-09 eV/Angstrom Maximum stress component: 1.3505601897634732e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 5.16880850e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 4.36453431e-53] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.16881620e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.92189446e-01 4.07810554e-01 2.50000000e-01] [5.92189446e-01 1.84378892e-01 2.50000000e-01] [8.15621108e-01 4.07810554e-01 2.50000000e-01] [4.07810554e-01 5.92189446e-01 7.50000000e-01] [4.07810554e-01 8.15621108e-01 7.50000000e-01] [1.84378892e-01 5.92189446e-01 7.50000000e-01] [4.08283629e-01 5.91716371e-01 2.50000000e-01] [4.08283629e-01 8.16567259e-01 2.50000000e-01] [1.83432741e-01 5.91716371e-01 2.50000000e-01] [5.91716371e-01 4.08283629e-01 7.50000000e-01] [5.91716371e-01 1.83432741e-01 7.50000000e-01] [8.16567259e-01 4.08283629e-01 7.50000000e-01] [8.02034000e-01 1.97966000e-01 2.50000000e-01] [8.02034000e-01 6.04068000e-01 2.50000000e-01] [3.95932000e-01 1.97966000e-01 2.50000000e-01] [1.97966000e-01 8.02034000e-01 7.50000000e-01] [1.97966000e-01 3.95932000e-01 7.50000000e-01] [6.04068000e-01 8.02034000e-01 7.50000000e-01] [8.67664261e-01 4.33832131e-01 4.98092277e-01] [5.66167869e-01 4.33832131e-01 4.98092277e-01] [5.66167869e-01 1.32335739e-01 4.98092277e-01] [5.66167869e-01 1.32335739e-01 1.90772297e-03] [5.66167869e-01 4.33832131e-01 1.90772297e-03] [8.67664261e-01 4.33832131e-01 1.90772297e-03] [1.32335739e-01 5.66167869e-01 5.01907723e-01] [4.33832131e-01 5.66167869e-01 5.01907723e-01] [4.33832131e-01 8.67664261e-01 5.01907723e-01] [4.33832131e-01 8.67664261e-01 9.98092277e-01] [4.33832131e-01 5.66167869e-01 9.98092277e-01] [1.32335739e-01 5.66167869e-01 9.98092277e-01]] cellpar = Cell([[13.767953492026242, 6.270763503287479e-17, -3.951998538628739e-37], [-6.883976746013121, 11.923397482217398, -6.889793810993678e-37], [1.1532281267535795e-36, -1.8360782097684285e-38, 5.741086540191815]]) forces = [[ 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] [-1.37598141e-10 7.94423236e-11 3.01927915e-30] [ 2.82565659e-26 -1.58884647e-10 1.18140690e-47] [ 1.37598141e-10 7.94423236e-11 -3.01927915e-30] [ 1.37598141e-10 -7.94423236e-11 3.01927915e-30] [-6.01323736e-27 1.58884647e-10 -1.18140690e-47] [-1.37598141e-10 -7.94423236e-11 -6.03855830e-30] [ 5.28350485e-09 -3.05043295e-09 -6.03855830e-30] [-6.98714688e-26 6.10086590e-09 -1.88704947e-30] [-5.28350485e-09 -3.05043295e-09 -1.50963958e-30] [-5.28350485e-09 3.05043295e-09 -7.51593454e-47] [ 6.98714688e-26 -6.10086590e-09 1.50963958e-30] [ 5.28350485e-09 3.05043295e-09 3.01927915e-30] [ 2.17011133e-09 -1.25291436e-09 -9.43524734e-32] [ 8.31512145e-26 2.50582872e-09 -1.86324065e-46] [-2.17011133e-09 -1.25291436e-09 4.71762367e-32] [-2.17011133e-09 1.25291436e-09 -3.08704451e-47] [-8.31512145e-26 -2.50582872e-09 -9.43524734e-32] [ 2.17011133e-09 1.25291436e-09 1.88704947e-31] [ 4.19654267e-10 4.01884977e-10 -4.77585077e-09] [-5.57869733e-10 1.62488768e-10 -4.77585077e-09] [ 1.38215466e-10 -5.64373745e-10 -4.77585077e-09] [-1.38215466e-10 -5.64373745e-10 4.77585077e-09] [-4.19654267e-10 4.01884977e-10 4.77585077e-09] [ 5.57869733e-10 1.62488768e-10 4.77585077e-09] [-4.19654267e-10 -4.01884977e-10 4.77585077e-09] [ 5.57869733e-10 -1.62488768e-10 4.77585077e-09] [-1.38215466e-10 5.64373745e-10 4.77585077e-09] [ 1.38215466e-10 5.64373745e-10 -4.77585077e-09] [ 4.19654267e-10 -4.01884977e-10 -4.77585077e-09] [-5.57869733e-10 -1.62488768e-10 -4.77585077e-09]] stress = [ 4.12406292e-12 4.12406292e-12 1.35056019e-10 -4.80170059e-34 -8.31678939e-34 7.10790046e-28] energy per atom = -7.890788339786304 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_163_g3h_i, while relaxed is A2B_hP36_194_g3h_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.