element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] 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 = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -35.389579 1.128716 BFGS: 1 14:48:06 -35.619264 0.864721 BFGS: 2 14:48:06 -35.906209 0.178144 BFGS: 3 14:48:06 -35.912337 0.157398 BFGS: 4 14:48:06 -35.972444 0.224985 BFGS: 5 14:48:06 -35.980280 0.204676 BFGS: 6 14:48:06 -36.011908 0.231629 BFGS: 7 14:48:06 -36.025910 0.235697 BFGS: 8 14:48:06 -36.043032 0.179164 BFGS: 9 14:48:06 -36.052612 0.172800 BFGS: 10 14:48:06 -36.063606 0.164983 BFGS: 11 14:48:06 -36.071498 0.167638 BFGS: 12 14:48:07 -36.077091 0.165248 BFGS: 13 14:48:07 -36.083161 0.161077 BFGS: 14 14:48:07 -36.092494 0.163233 BFGS: 15 14:48:07 -36.102183 0.156938 BFGS: 16 14:48:07 -36.109148 0.143694 BFGS: 17 14:48:07 -36.113583 0.141191 BFGS: 18 14:48:07 -36.117596 0.138489 BFGS: 19 14:48:08 -36.123352 0.132132 BFGS: 20 14:48:08 -36.130130 0.122799 BFGS: 21 14:48:08 -36.135394 0.109001 BFGS: 22 14:48:08 -36.138855 0.100087 BFGS: 23 14:48:08 -36.142221 0.091700 BFGS: 24 14:48:08 -36.146725 0.108467 BFGS: 25 14:48:08 -36.151968 0.100862 BFGS: 26 14:48:08 -36.157096 0.125769 BFGS: 27 14:48:08 -36.161726 0.127291 BFGS: 28 14:48:08 -36.165913 0.100029 BFGS: 29 14:48:08 -36.170183 0.090838 BFGS: 30 14:48:08 -36.173342 0.093865 BFGS: 31 14:48:09 -36.175720 0.074877 BFGS: 32 14:48:09 -36.177551 0.069634 BFGS: 33 14:48:09 -36.178739 0.072582 BFGS: 34 14:48:10 -36.179343 0.072784 BFGS: 35 14:48:10 -36.179714 0.071675 BFGS: 36 14:48:10 -36.180186 0.069850 BFGS: 37 14:48:10 -36.180977 0.067006 BFGS: 38 14:48:11 -36.181992 0.063781 BFGS: 39 14:48:11 -36.182903 0.061311 BFGS: 40 14:48:11 -36.183596 0.059515 BFGS: 41 14:48:11 -36.184339 0.061890 BFGS: 42 14:48:11 -36.185503 0.067853 BFGS: 43 14:48:11 -36.187199 0.059446 BFGS: 44 14:48:12 -36.188924 0.058817 BFGS: 45 14:48:12 -36.190428 0.061299 BFGS: 46 14:48:12 -36.191364 0.051594 BFGS: 47 14:48:12 -36.192155 0.033658 BFGS: 48 14:48:12 -36.192688 0.032491 BFGS: 49 14:48:12 -36.193004 0.024683 BFGS: 50 14:48:12 -36.193194 0.025142 BFGS: 51 14:48:12 -36.193350 0.025675 BFGS: 52 14:48:13 -36.193484 0.026252 BFGS: 53 14:48:13 -36.193598 0.026706 BFGS: 54 14:48:13 -36.193719 0.026999 BFGS: 55 14:48:13 -36.193896 0.027172 BFGS: 56 14:48:13 -36.194151 0.027214 BFGS: 57 14:48:13 -36.194457 0.028835 BFGS: 58 14:48:13 -36.194780 0.030182 BFGS: 59 14:48:13 -36.195169 0.032926 BFGS: 60 14:48:14 -36.195721 0.040863 BFGS: 61 14:48:14 -36.196415 0.037251 BFGS: 62 14:48:14 -36.197028 0.028846 BFGS: 63 14:48:14 -36.197450 0.034826 BFGS: 64 14:48:14 -36.197836 0.035547 BFGS: 65 14:48:14 -36.198423 0.032401 BFGS: 66 14:48:14 -36.199305 0.041252 BFGS: 67 14:48:14 -36.200228 0.038894 BFGS: 68 14:48:14 -36.200809 0.032889 BFGS: 69 14:48:14 -36.201096 0.026873 BFGS: 70 14:48:15 -36.201315 0.025593 BFGS: 71 14:48:15 -36.201589 0.025816 BFGS: 72 14:48:15 -36.201917 0.029899 BFGS: 73 14:48:15 -36.202286 0.035779 BFGS: 74 14:48:15 -36.202701 0.033175 BFGS: 75 14:48:15 -36.203100 0.021113 BFGS: 76 14:48:15 -36.203343 0.018325 BFGS: 77 14:48:16 -36.203424 0.019231 BFGS: 78 14:48:16 -36.203452 0.019953 BFGS: 79 14:48:16 -36.203483 0.020703 BFGS: 80 14:48:16 -36.203546 0.021774 BFGS: 81 14:48:16 -36.203653 0.022847 BFGS: 82 14:48:16 -36.203789 0.023169 BFGS: 83 14:48:17 -36.203907 0.022232 BFGS: 84 14:48:17 -36.203996 0.020621 BFGS: 85 14:48:17 -36.204093 0.018732 BFGS: 86 14:48:17 -36.204250 0.017702 BFGS: 87 14:48:17 -36.204495 0.024121 BFGS: 88 14:48:18 -36.204799 0.027421 BFGS: 89 14:48:18 -36.205081 0.031072 BFGS: 90 14:48:18 -36.205318 0.030390 BFGS: 91 14:48:18 -36.205531 0.023002 BFGS: 92 14:48:18 -36.205675 0.010737 BFGS: 93 14:48:18 -36.205727 0.003098 BFGS: 94 14:48:18 -36.205750 0.001044 BFGS: 95 14:48:18 -36.205754 0.000959 BFGS: 96 14:48:18 -36.205755 0.000416 BFGS: 97 14:48:19 -36.205755 0.000118 BFGS: 98 14:48:19 -36.205755 0.000020 BFGS: 99 14:48:19 -36.205755 0.000003 BFGS: 100 14:48:19 -36.205755 0.000001 BFGS: 101 14:48:19 -36.205755 0.000000 BFGS: 102 14:48:19 -36.205755 0.000000 BFGS: 103 14:48:19 -36.205755 0.000000 Minimization converged after 103 steps. Maximum force component: 1.2089863973584354e-09 eV/Angstrom Maximum stress component: 2.9500920960258486e-11 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 = [[0.20687156 0.96947766 0.52869959] [0.79312844 0.96947766 0.47130041] [0.70687156 0.46947766 0.52869959] [0.29312844 0.46947766 0.47130041] [0.34403977 0.19558607 0.24189969] [0.65596023 0.19558607 0.75810031] [0.84403977 0.69558607 0.24189969] [0.15596023 0.69558607 0.75810031] [0.20107822 0.9518266 0.0308918 ] [0.79892178 0.9518266 0.9691082 ] [0.70107822 0.4518266 0.0308918 ] [0.29892178 0.4518266 0.9691082 ] [0.49465244 0.88268484 0.75021683] [0.50534756 0.88268484 0.24978317] [0.99465244 0.38268484 0.75021683] [0.00534756 0.38268484 0.24978317] [0.30795824 0.00194559 0.26396058] [0.69204176 0.00194559 0.73603942] [0.80795824 0.50194559 0.26396058] [0.19204176 0.50194559 0.73603942] [0.74353965 0.87458925 0.23119803] [0.25646035 0.87458925 0.76880197] [0.24353965 0.37458925 0.23119803] [0.75646035 0.37458925 0.76880197]] cellpar = Cell([[6.929292501065263, -3.489495779996789e-19, -0.3167391989343229], [-7.647526201818103e-19, 8.051656049239261, 9.278555301300736e-18], [0.6948105754640854, 5.814504053097275e-18, 5.493446676306154]]) forces = [[-4.50517922e-10 -5.97626636e-12 -3.42746316e-10] [ 4.50517922e-10 -5.97626636e-12 3.42746316e-10] [-4.50517922e-10 -5.97626636e-12 -3.42746316e-10] [ 4.50517922e-10 -5.97626636e-12 3.42746316e-10] [ 1.76065852e-10 -5.24740022e-10 7.69966594e-10] [-1.76065852e-10 -5.24740022e-10 -7.69966594e-10] [ 1.76065852e-10 -5.24740022e-10 7.69966594e-10] [-1.76065852e-10 -5.24740022e-10 -7.69966594e-10] [ 1.20898640e-09 7.26992355e-10 1.13950862e-09] [-1.20898640e-09 7.26992355e-10 -1.13950862e-09] [ 1.20898640e-09 7.26992355e-10 1.13950862e-09] [-1.20898640e-09 7.26992355e-10 -1.13950862e-09] [-9.09196393e-11 2.45560377e-10 2.36413108e-10] [ 9.09196393e-11 2.45560377e-10 -2.36413108e-10] [-9.09196393e-11 2.45560377e-10 2.36413108e-10] [ 9.09196393e-11 2.45560377e-10 -2.36413108e-10] [ 1.28008705e-10 -1.35309850e-10 -6.19280174e-10] [-1.28008705e-10 -1.35309850e-10 6.19280174e-10] [ 1.28008705e-10 -1.35309850e-10 -6.19280174e-10] [-1.28008705e-10 -1.35309850e-10 6.19280174e-10] [-8.06090823e-10 -3.06526454e-10 2.07774001e-10] [ 8.06090823e-10 -3.06526454e-10 -2.07774001e-10] [-8.06090823e-10 -3.06526454e-10 2.07774001e-10] [ 8.06090823e-10 -3.06526454e-10 -2.07774001e-10]] stress = [ 2.95009210e-11 9.20054078e-12 -2.29261350e-11 -1.05466057e-30 -1.20213594e-11 1.63828763e-30] energy per atom = -1.508573118191614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0