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 11:23:47 -266.658702 9.6425 BFGS: 1 11:23:47 -270.337820 4.5461 BFGS: 2 11:23:47 -273.459708 2.2339 BFGS: 3 11:23:47 -275.030146 1.9439 BFGS: 4 11:23:47 -275.657754 2.2862 BFGS: 5 11:23:47 -275.916701 2.2697 BFGS: 6 11:23:47 -276.141283 2.2293 BFGS: 7 11:23:47 -276.335003 2.1879 BFGS: 8 11:23:47 -276.505694 2.1483 BFGS: 9 11:23:47 -276.661128 2.1103 BFGS: 10 11:23:47 -276.806473 2.0731 BFGS: 11 11:23:47 -276.944939 2.0380 BFGS: 12 11:23:48 -277.078674 2.0057 BFGS: 13 11:23:48 -277.208970 1.9732 BFGS: 14 11:23:48 -277.336709 1.9410 BFGS: 15 11:23:48 -277.462424 1.9091 BFGS: 16 11:23:49 -277.586467 1.8772 BFGS: 17 11:23:49 -277.709115 1.8456 BFGS: 18 11:23:49 -277.830534 1.8144 BFGS: 19 11:23:49 -277.950868 1.7835 BFGS: 20 11:23:49 -278.070227 1.7531 BFGS: 21 11:23:49 -278.188698 1.7231 BFGS: 22 11:23:49 -278.306329 1.6935 BFGS: 23 11:23:50 -278.423122 1.6641 BFGS: 24 11:23:50 -278.539104 1.6351 BFGS: 25 11:23:50 -278.654264 1.6064 BFGS: 26 11:23:50 -278.768638 1.5779 BFGS: 27 11:23:50 -278.882211 1.5488 BFGS: 28 11:23:51 -278.994967 1.5192 BFGS: 29 11:23:51 -279.106867 1.4889 BFGS: 30 11:23:51 -279.217914 1.4590 BFGS: 31 11:23:51 -279.328101 1.4293 BFGS: 32 11:23:51 -279.437419 1.4000 BFGS: 33 11:23:52 -279.545871 1.3713 BFGS: 34 11:23:52 -279.653415 1.3422 BFGS: 35 11:23:52 -279.760039 1.3128 BFGS: 36 11:23:52 -279.865697 1.2823 BFGS: 37 11:23:52 -279.970375 1.2518 BFGS: 38 11:23:52 -280.074067 1.2216 BFGS: 39 11:23:52 -280.176758 1.1916 BFGS: 40 11:23:52 -280.278433 1.1620 BFGS: 41 11:23:52 -280.379081 1.1327 BFGS: 42 11:23:53 -280.478687 1.1036 BFGS: 43 11:23:53 -280.577207 1.0735 BFGS: 44 11:23:53 -280.674637 1.0435 BFGS: 45 11:23:53 -280.770926 1.0124 BFGS: 46 11:23:53 -280.866071 0.9816 BFGS: 47 11:23:53 -280.960022 0.9508 BFGS: 48 11:23:53 -281.052744 0.9200 BFGS: 49 11:23:53 -281.144204 0.8894 BFGS: 50 11:23:53 -281.234387 0.8590 BFGS: 51 11:23:53 -281.323282 0.8288 BFGS: 52 11:23:53 -281.410900 0.8035 BFGS: 53 11:23:53 -281.497232 0.7949 BFGS: 54 11:23:53 -281.582264 0.7859 BFGS: 55 11:23:53 -281.665985 0.7765 BFGS: 56 11:23:53 -281.748342 0.7670 BFGS: 57 11:23:53 -281.829358 0.7570 BFGS: 58 11:23:53 -281.909016 0.7466 BFGS: 59 11:23:53 -281.987301 0.7359 BFGS: 60 11:23:53 -282.064201 0.7247 BFGS: 61 11:23:53 -282.139692 0.7133 BFGS: 62 11:23:53 -282.213730 0.7014 BFGS: 63 11:23:53 -282.286272 0.6892 BFGS: 64 11:23:53 -282.357360 0.6766 BFGS: 65 11:23:53 -282.426977 0.6636 BFGS: 66 11:23:53 -282.495089 0.6504 BFGS: 67 11:23:53 -282.561709 0.6369 BFGS: 68 11:23:53 -282.626825 0.6231 BFGS: 69 11:23:53 -282.690397 0.6084 BFGS: 70 11:23:53 -282.752320 0.5929 BFGS: 71 11:23:53 -282.812555 0.5770 BFGS: 72 11:23:54 -282.871063 0.5609 BFGS: 73 11:23:54 -282.927840 0.5445 BFGS: 74 11:23:54 -282.982857 0.5276 BFGS: 75 11:23:54 -283.036129 0.5100 BFGS: 76 11:23:54 -283.087633 0.4922 BFGS: 77 11:23:54 -283.137343 0.4741 BFGS: 78 11:23:54 -283.185168 0.4557 BFGS: 79 11:23:54 -283.231087 0.4366 BFGS: 80 11:23:54 -283.275034 0.4169 BFGS: 81 11:23:54 -283.317001 0.3967 BFGS: 82 11:23:54 -283.356928 0.3759 BFGS: 83 11:23:54 -283.394760 0.3541 BFGS: 84 11:23:54 -283.430356 0.3310 BFGS: 85 11:23:54 -283.463694 0.3069 BFGS: 86 11:23:54 -283.494733 0.2816 BFGS: 87 11:23:54 -283.523467 0.2688 BFGS: 88 11:23:54 -283.550211 0.3034 BFGS: 89 11:23:54 -283.574919 0.3380 BFGS: 90 11:23:54 -283.597657 0.3724 BFGS: 91 11:23:54 -283.618498 0.4065 BFGS: 92 11:23:54 -283.637364 0.4399 BFGS: 93 11:23:54 -283.653726 0.4703 BFGS: 94 11:23:54 -283.668188 0.4967 BFGS: 95 11:23:54 -283.681544 0.5180 BFGS: 96 11:23:54 -283.694633 0.5339 BFGS: 97 11:23:54 -283.708045 0.5440 BFGS: 98 11:23:54 -283.722843 0.5455 BFGS: 99 11:23:54 -283.739896 0.5368 BFGS: 100 11:23:54 -283.759593 0.5179 BFGS: 101 11:23:54 -283.781983 0.4890 BFGS: 102 11:23:54 -283.806701 0.4515 BFGS: 103 11:23:54 -283.833195 0.4062 BFGS: 104 11:23:54 -283.860395 0.3562 BFGS: 105 11:23:54 -283.886977 0.3051 BFGS: 106 11:23:54 -283.910304 0.2652 BFGS: 107 11:23:54 -283.930490 0.2653 BFGS: 108 11:23:55 -283.948350 0.2599 BFGS: 109 11:23:55 -283.964351 0.2497 BFGS: 110 11:23:55 -283.978661 0.2349 BFGS: 111 11:23:55 -283.991137 0.2150 BFGS: 112 11:23:55 -284.001627 0.1892 BFGS: 113 11:23:55 -284.010007 0.1559 BFGS: 114 11:23:55 -284.016152 0.1111 BFGS: 115 11:23:55 -284.019444 0.0678 BFGS: 116 11:23:55 -284.021587 0.0601 BFGS: 117 11:23:55 -284.025077 0.0503 BFGS: 118 11:23:55 -284.026707 0.0488 BFGS: 119 11:23:55 -284.027995 0.0502 BFGS: 120 11:23:55 -284.030077 0.0627 BFGS: 121 11:23:55 -284.034895 0.0981 BFGS: 122 11:23:55 -284.042596 0.1291 BFGS: 123 11:23:55 -284.049545 0.1268 BFGS: 124 11:23:55 -284.056160 0.1076 BFGS: 125 11:23:55 -284.061754 0.0795 BFGS: 126 11:23:55 -284.065730 0.0480 BFGS: 127 11:23:55 -284.067860 0.0174 BFGS: 128 11:23:55 -284.068310 0.0121 BFGS: 129 11:23:55 -284.068348 0.0056 BFGS: 130 11:23:55 -284.068375 0.0020 BFGS: 131 11:23:55 -284.068378 0.0032 BFGS: 132 11:23:55 -284.068379 0.0022 BFGS: 133 11:23:55 -284.068380 0.0008 BFGS: 134 11:23:55 -284.068380 0.0003 BFGS: 135 11:23:55 -284.068380 0.0001 BFGS: 136 11:23:56 -284.068380 0.0000 BFGS: 137 11:23:56 -284.068380 0.0000 BFGS: 138 11:23:56 -284.068380 0.0000 BFGS: 139 11:23:56 -284.068380 0.0000 BFGS: 140 11:23:56 -284.068380 0.0000 BFGS: 141 11:23:56 -284.068380 0.0000 BFGS: 142 11:23:56 -284.068380 0.0000 BFGS: 143 11:23:56 -284.068380 0.0000 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.