element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 17:00:53 -36.948810 0.203892 BFGS: 1 17:00:54 -36.955657 0.202906 BFGS: 2 17:00:54 -36.979077 0.194206 BFGS: 3 17:00:54 -36.982525 0.193505 BFGS: 4 17:00:54 -37.014679 0.189098 BFGS: 5 17:00:54 -37.044308 0.185362 BFGS: 6 17:00:54 -37.071336 0.181714 BFGS: 7 17:00:55 -37.095590 0.178977 BFGS: 8 17:00:55 -37.117092 0.177088 BFGS: 9 17:00:55 -37.135954 0.172967 BFGS: 10 17:00:55 -37.152542 0.175315 BFGS: 11 17:00:55 -37.167385 0.185773 BFGS: 12 17:00:56 -37.181077 0.197259 BFGS: 13 17:00:56 -37.194212 0.206224 BFGS: 14 17:00:56 -37.207314 0.212653 BFGS: 15 17:00:56 -37.220778 0.220205 BFGS: 16 17:00:56 -37.234862 0.228496 BFGS: 17 17:00:57 -37.249702 0.235707 BFGS: 18 17:00:57 -37.265319 0.240140 BFGS: 19 17:00:57 -37.281697 0.242251 BFGS: 20 17:00:57 -37.298787 0.242214 BFGS: 21 17:00:57 -37.316396 0.239476 BFGS: 22 17:00:57 -37.334213 0.233027 BFGS: 23 17:00:57 -37.352160 0.222674 BFGS: 24 17:00:57 -37.369818 0.207414 BFGS: 25 17:00:57 -37.386606 0.185953 BFGS: 26 17:00:58 -37.401756 0.156493 BFGS: 27 17:00:58 -37.414213 0.119677 BFGS: 28 17:00:58 -37.421213 0.131741 BFGS: 29 17:00:58 -37.425334 0.132165 BFGS: 30 17:00:58 -37.432717 0.115407 BFGS: 31 17:00:58 -37.436050 0.090363 BFGS: 32 17:00:58 -37.438760 0.059423 BFGS: 33 17:00:58 -37.441081 0.063846 BFGS: 34 17:00:58 -37.443506 0.068006 BFGS: 35 17:00:59 -37.445647 0.066131 BFGS: 36 17:00:59 -37.448642 0.073444 BFGS: 37 17:00:59 -37.453595 0.112738 BFGS: 38 17:00:59 -37.461544 0.156078 BFGS: 39 17:00:59 -37.471422 0.176635 BFGS: 40 17:00:59 -37.480018 0.161638 BFGS: 41 17:00:59 -37.488356 0.149132 BFGS: 42 17:00:59 -37.499501 0.177760 BFGS: 43 17:00:59 -37.514621 0.206570 BFGS: 44 17:00:59 -37.529934 0.211299 BFGS: 45 17:01:00 -37.542558 0.195367 BFGS: 46 17:01:00 -37.553897 0.168900 BFGS: 47 17:01:00 -37.564208 0.172244 BFGS: 48 17:01:00 -37.573195 0.170243 BFGS: 49 17:01:01 -37.580528 0.158236 BFGS: 50 17:01:01 -37.585343 0.138287 BFGS: 51 17:01:01 -37.593664 0.140093 BFGS: 52 17:01:01 -37.598829 0.146010 BFGS: 53 17:01:01 -37.603444 0.115943 BFGS: 54 17:01:01 -37.607457 0.068995 BFGS: 55 17:01:02 -37.609885 0.073339 BFGS: 56 17:01:02 -37.611596 0.058351 BFGS: 57 17:01:02 -37.612546 0.045774 BFGS: 58 17:01:02 -37.613732 0.036407 BFGS: 59 17:01:02 -37.614891 0.047484 BFGS: 60 17:01:02 -37.616053 0.061449 BFGS: 61 17:01:02 -37.616748 0.057481 BFGS: 62 17:01:02 -37.617232 0.039280 BFGS: 63 17:01:02 -37.617584 0.018793 BFGS: 64 17:01:02 -37.617804 0.015867 BFGS: 65 17:01:02 -37.617911 0.015000 BFGS: 66 17:01:02 -37.617992 0.013383 BFGS: 67 17:01:02 -37.618088 0.011687 BFGS: 68 17:01:02 -37.618165 0.009447 BFGS: 69 17:01:02 -37.618198 0.009218 BFGS: 70 17:01:02 -37.618211 0.009536 BFGS: 71 17:01:02 -37.618224 0.009743 BFGS: 72 17:01:03 -37.618245 0.009883 BFGS: 73 17:01:03 -37.618269 0.009816 BFGS: 74 17:01:03 -37.618290 0.009525 BFGS: 75 17:01:03 -37.618309 0.009124 BFGS: 76 17:01:03 -37.618333 0.008559 BFGS: 77 17:01:03 -37.618373 0.009876 BFGS: 78 17:01:03 -37.618430 0.011675 BFGS: 79 17:01:03 -37.618493 0.013027 BFGS: 80 17:01:03 -37.618552 0.013045 BFGS: 81 17:01:04 -37.618603 0.009942 BFGS: 82 17:01:04 -37.618644 0.008550 BFGS: 83 17:01:04 -37.618673 0.008826 BFGS: 84 17:01:05 -37.618693 0.007796 BFGS: 85 17:01:05 -37.618715 0.007086 BFGS: 86 17:01:05 -37.618745 0.005968 BFGS: 87 17:01:05 -37.618773 0.004019 BFGS: 88 17:01:06 -37.618787 0.002193 BFGS: 89 17:01:06 -37.618789 0.001656 BFGS: 90 17:01:07 -37.618790 0.001114 BFGS: 91 17:01:07 -37.618790 0.000535 BFGS: 92 17:01:07 -37.618790 0.000424 BFGS: 93 17:01:07 -37.618790 0.000459 BFGS: 94 17:01:07 -37.618790 0.000503 BFGS: 95 17:01:07 -37.618790 0.000577 BFGS: 96 17:01:07 -37.618790 0.000591 BFGS: 97 17:01:08 -37.618791 0.000571 BFGS: 98 17:01:08 -37.618791 0.000582 BFGS: 99 17:01:08 -37.618791 0.000593 BFGS: 100 17:01:08 -37.618791 0.000718 BFGS: 101 17:01:08 -37.618792 0.000898 BFGS: 102 17:01:08 -37.618793 0.000985 BFGS: 103 17:01:08 -37.618793 0.000729 BFGS: 104 17:01:08 -37.618793 0.000480 BFGS: 105 17:01:09 -37.618793 0.000265 BFGS: 106 17:01:09 -37.618793 0.000161 BFGS: 107 17:01:10 -37.618794 0.000057 BFGS: 108 17:01:10 -37.618794 0.000027 BFGS: 109 17:01:10 -37.618794 0.000028 BFGS: 110 17:01:10 -37.618794 0.000028 BFGS: 111 17:01:11 -37.618794 0.000028 BFGS: 112 17:01:11 -37.618794 0.000028 BFGS: 113 17:01:11 -37.618794 0.000034 BFGS: 114 17:01:12 -37.618794 0.000051 BFGS: 115 17:01:12 -37.618794 0.000064 BFGS: 116 17:01:12 -37.618794 0.000062 BFGS: 117 17:01:13 -37.618794 0.000042 BFGS: 118 17:01:13 -37.618794 0.000017 BFGS: 119 17:01:13 -37.618794 0.000003 BFGS: 120 17:01:13 -37.618794 0.000001 BFGS: 121 17:01:14 -37.618794 0.000000 BFGS: 122 17:01:14 -37.618794 0.000000 BFGS: 123 17:01:14 -37.618794 0.000000 Minimization converged after 123 steps. Maximum force component: 3.209660990872824e-09 eV/Angstrom Maximum stress component: 1.5441214435012426e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.60588947e-01 6.84267856e-01 5.73960472e-01] [9.39411053e-01 3.15732144e-01 7.39604724e-02] [4.39411053e-01 1.84267856e-01 9.26039528e-01] [6.05889472e-02 8.15732144e-01 4.26039528e-01] [1.76039528e-01 6.57321436e-02 6.89411053e-01] [3.23960472e-01 9.34267856e-01 1.89411053e-01] [8.23960472e-01 5.65732144e-01 8.10588947e-01] [6.76039528e-01 4.34267856e-01 3.10588947e-01] [6.76039528e-01 6.57321437e-02 1.89411053e-01] [8.23960472e-01 9.34267856e-01 6.89411053e-01] [3.23960472e-01 5.65732144e-01 3.10588947e-01] [1.76039528e-01 4.34267856e-01 8.10588947e-01] [6.05889472e-02 6.84267856e-01 7.39604723e-02] [4.39411053e-01 3.15732144e-01 5.73960472e-01] [9.39411053e-01 1.84267856e-01 4.26039528e-01] [5.60588947e-01 8.15732144e-01 9.26039528e-01] [1.00000000e+00 5.00000000e-01 9.41055100e-01] [5.00000000e-01 5.00000000e-01 4.41055100e-01] [2.73023061e-11 1.00000000e+00 5.58944900e-01] [5.00000000e-01 7.88229381e-11 5.89449003e-02] [1.91055100e-01 7.50000000e-01 2.50000000e-01] [3.08944900e-01 2.50000000e-01 7.50000000e-01] [8.08944900e-01 2.50000000e-01 2.50000000e-01] [6.91055100e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([6.990907774578489, 6.651991350537024, 6.9909077818043235]) forces = [[-1.27035120e-10 -3.43089024e-11 -7.37832382e-11] [ 1.27035120e-10 3.43089024e-11 -7.37832382e-11] [ 1.27035120e-10 -3.43089024e-11 7.37832382e-11] [-1.27035120e-10 3.43089024e-11 7.37832382e-11] [ 3.20966099e-09 2.19678061e-09 2.57829561e-09] [-3.20966099e-09 -2.19678061e-09 2.57829561e-09] [-3.20966099e-09 2.19678061e-09 -2.57829561e-09] [ 3.20966099e-09 -2.19678061e-09 -2.57829561e-09] [ 1.32101297e-09 7.05204641e-10 -3.28773484e-11] [-1.32101297e-09 -7.05204641e-10 -3.28773484e-11] [-1.32101297e-09 7.05204641e-10 3.28773484e-11] [ 1.32101297e-09 -7.05204641e-10 3.28773484e-11] [-4.21446945e-10 -8.15600204e-10 -3.89774466e-10] [ 4.21446945e-10 8.15600204e-10 -3.89774466e-10] [ 4.21446945e-10 -8.15600204e-10 3.89774466e-10] [-4.21446945e-10 8.15600204e-10 3.89774466e-10] [ 8.92087798e-10 8.61362534e-10 1.55956604e-09] [-8.92087798e-10 -8.61362534e-10 1.55956604e-09] [-8.92087798e-10 8.61362534e-10 -1.55956604e-09] [ 8.92087798e-10 -8.61362534e-10 -1.55956604e-09] [ 2.69260241e-09 9.75475043e-10 -1.39223161e-09] [-2.69260241e-09 -9.75475043e-10 -1.39223161e-09] [-2.69260241e-09 9.75475043e-10 1.39223161e-09] [ 2.69260241e-09 -9.75475043e-10 1.39223161e-09]] stress = [-1.10802449e-10 -4.70075400e-11 1.54412144e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5674497295550747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_tP12_92_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.