element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 11:48:45 -488.840049 1.690729 BFGS: 1 11:48:46 -489.377738 1.023520 BFGS: 2 11:48:46 -489.701139 0.407091 BFGS: 3 11:48:46 -489.745617 0.335850 BFGS: 4 11:48:46 -489.760800 0.346244 BFGS: 5 11:48:47 -489.771232 0.342878 BFGS: 6 11:48:47 -489.793560 0.328404 BFGS: 7 11:48:47 -489.811268 0.311499 BFGS: 8 11:48:48 -489.825710 0.294871 BFGS: 9 11:48:48 -489.838297 0.279309 BFGS: 10 11:48:48 -489.855371 0.255829 BFGS: 11 11:48:48 -489.865021 0.300523 BFGS: 12 11:48:48 -489.881566 0.300934 BFGS: 13 11:48:49 -489.896997 0.262944 BFGS: 14 11:48:49 -489.909333 0.195196 BFGS: 15 11:48:49 -489.917852 0.119689 BFGS: 16 11:48:49 -489.920774 0.091429 BFGS: 17 11:48:50 -489.921621 0.085713 BFGS: 18 11:48:50 -489.923602 0.070262 BFGS: 19 11:48:50 -489.924865 0.061861 BFGS: 20 11:48:50 -489.926443 0.048555 BFGS: 21 11:48:51 -489.927126 0.042186 BFGS: 22 11:48:51 -489.927725 0.046978 BFGS: 23 11:48:51 -489.927921 0.048601 BFGS: 24 11:48:52 -489.928295 0.048549 BFGS: 25 11:48:52 -489.928899 0.046596 BFGS: 26 11:48:52 -489.930195 0.060518 BFGS: 27 11:48:52 -489.931634 0.076198 BFGS: 28 11:48:53 -489.933948 0.086086 BFGS: 29 11:48:53 -489.934560 0.084317 BFGS: 30 11:48:53 -489.937697 0.069490 BFGS: 31 11:48:53 -489.938943 0.045937 BFGS: 32 11:48:54 -489.940134 0.034307 BFGS: 33 11:48:54 -489.940219 0.015888 BFGS: 34 11:48:54 -489.944701 0.003029 BFGS: 35 11:48:55 -489.944707 0.000653 BFGS: 36 11:48:55 -489.944698 0.000124 BFGS: 37 11:48:55 -489.944709 0.000021 BFGS: 38 11:48:55 -489.944698 0.000003 BFGS: 39 11:48:56 -489.944707 0.000001 BFGS: 40 11:48:56 -489.944700 0.000000 BFGS: 41 11:48:56 -489.944702 0.000000 BFGS: 42 11:48:56 -489.944705 0.000001 BFGS: 43 11:48:57 -489.944411 0.000114 BFGS: 44 11:48:57 -489.944698 0.000101 BFGS: 45 11:48:57 -489.944699 0.000051 BFGS: 46 11:48:57 -489.944712 0.000004 BFGS: 47 11:48:58 -489.944698 0.000003 BFGS: 48 11:48:58 -489.944410 0.000114 BFGS: 49 11:48:58 -489.944688 0.000040 BFGS: 50 11:48:59 -489.944692 0.000007 BFGS: 51 11:48:59 -489.944697 0.000001 BFGS: 52 11:48:59 -489.944699 0.000000 BFGS: 53 11:48:59 -489.944698 0.000000 BFGS: 54 11:49:00 -489.944701 0.000001 BFGS: 55 11:49:00 -489.944701 0.000000 BFGS: 56 11:49:00 -489.944706 0.000001 BFGS: 57 11:49:01 -489.944410 0.000113 BFGS: 58 11:49:01 -489.944405 0.000103 BFGS: 59 11:49:01 -489.944698 0.000001 BFGS: 60 11:49:02 -489.944706 0.000001 BFGS: 61 11:49:02 -489.944698 0.000000 BFGS: 62 11:49:02 -489.944708 0.000000 BFGS: 63 11:49:02 -489.944706 0.000001 BFGS: 64 11:49:03 -489.944705 0.000001 BFGS: 65 11:49:03 -489.944706 0.000001 BFGS: 66 11:49:03 -489.944705 0.000001 BFGS: 67 11:49:04 -489.944705 0.000001 BFGS: 68 11:49:04 -489.944706 0.000000 BFGS: 69 11:49:04 -489.944411 0.000113 BFGS: 70 11:49:05 -489.944691 0.000003 BFGS: 71 11:49:05 -489.944699 0.000001 BFGS: 72 11:49:05 -489.944711 0.000001 BFGS: 73 11:49:06 -489.944411 0.000113 BFGS: 74 11:49:06 -489.944413 0.000113 BFGS: 75 11:49:07 -489.944412 0.000113 BFGS: 76 11:49:07 -489.944707 0.000001 BFGS: 77 11:49:07 -489.944705 0.000001 BFGS: 78 11:49:08 -489.944415 0.000113 BFGS: 79 11:49:08 -489.944702 0.000001 BFGS: 80 11:49:08 -489.944709 0.000001 BFGS: 81 11:49:08 -489.944418 0.000113 BFGS: 82 11:49:09 -489.944708 0.000001 BFGS: 83 11:49:09 -489.944707 0.000001 BFGS: 84 11:49:09 -489.944701 0.000001 BFGS: 85 11:49:10 -489.944701 0.000001 BFGS: 86 11:49:10 -489.944708 0.000001 BFGS: 87 11:49:10 -489.944705 0.000000 BFGS: 88 11:49:11 -489.944705 0.000000 BFGS: 89 11:49:11 -489.944705 0.000000 BFGS: 90 11:49:11 -489.944704 0.000001 BFGS: 91 11:49:12 -489.944702 0.000000 BFGS: 92 11:49:12 -489.944704 0.000001 BFGS: 93 11:49:13 -489.944705 0.000001 BFGS: 94 11:49:13 -489.944704 0.000001 BFGS: 95 11:49:13 -489.944704 0.000001 BFGS: 96 11:49:14 -489.944704 0.000001 BFGS: 97 11:49:14 -489.944703 0.000000 BFGS: 98 11:49:14 -489.944705 0.000001 BFGS: 99 11:49:15 -489.944704 0.000001 BFGS: 100 11:49:15 -489.944704 0.000001 BFGS: 101 11:49:15 -489.944705 0.000001 BFGS: 102 11:49:16 -489.944414 0.000113 BFGS: 103 11:49:16 -489.944703 0.000001 BFGS: 104 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11:49:35 -489.944415 0.000113 BFGS: 155 11:49:35 -489.944414 0.000113 BFGS: 156 11:49:35 -489.944703 0.000001 BFGS: 157 11:49:36 -489.944703 0.000001 BFGS: 158 11:49:36 -489.944704 0.000000 BFGS: 159 11:49:37 -489.944704 0.000001 BFGS: 160 11:49:37 -489.944706 0.000001 BFGS: 161 11:49:38 -489.944704 0.000001 BFGS: 162 11:49:38 -489.944704 0.000001 BFGS: 163 11:49:39 -489.944704 0.000001 BFGS: 164 11:49:39 -489.944705 0.000001 BFGS: 165 11:49:39 -489.944414 0.000113 BFGS: 166 11:49:40 -489.944705 0.000001 BFGS: 167 11:49:40 -489.944704 0.000001 BFGS: 168 11:49:41 -489.944702 0.000001 BFGS: 169 11:49:41 -489.944706 0.000001 BFGS: 170 11:49:41 -489.944704 0.000001 BFGS: 171 11:49:42 -489.944705 0.000001 BFGS: 172 11:49:42 -489.944701 0.000001 BFGS: 173 11:49:43 -489.944706 0.000001 BFGS: 174 11:49:43 -489.944414 0.000113 BFGS: 175 11:49:43 -489.944704 0.000001 BFGS: 176 11:49:44 -489.944414 0.000113 BFGS: 177 11:49:44 -489.944703 0.000001 BFGS: 178 11:49:45 -489.944414 0.000113 BFGS: 179 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0.000002 BFGS: 9959 13:01:44 -489.944704 0.000002 BFGS: 9960 13:01:45 -489.944700 0.000002 BFGS: 9961 13:01:45 -489.944703 0.000002 BFGS: 9962 13:01:45 -489.944413 0.000111 BFGS: 9963 13:01:46 -489.944699 0.000002 BFGS: 9964 13:01:46 -489.944413 0.000111 BFGS: 9965 13:01:46 -489.944702 0.000002 BFGS: 9966 13:01:47 -489.944703 0.000002 BFGS: 9967 13:01:47 -489.944700 0.000002 BFGS: 9968 13:01:47 -489.944703 0.000002 BFGS: 9969 13:01:48 -489.944703 0.000002 BFGS: 9970 13:01:48 -489.944703 0.000002 BFGS: 9971 13:01:48 -489.944411 0.000111 BFGS: 9972 13:01:49 -489.944702 0.000002 BFGS: 9973 13:01:49 -489.944413 0.000111 BFGS: 9974 13:01:49 -489.944699 0.000002 BFGS: 9975 13:01:50 -489.944413 0.000111 BFGS: 9976 13:01:50 -489.944702 0.000002 BFGS: 9977 13:01:50 -489.944703 0.000002 BFGS: 9978 13:01:51 -489.944701 0.000002 BFGS: 9979 13:01:51 -489.944413 0.000111 BFGS: 9980 13:01:51 -489.944702 0.000002 BFGS: 9981 13:01:52 -489.944703 0.000002 BFGS: 9982 13:01:52 -489.944701 0.000002 BFGS: 9983 13:01:53 -489.944704 0.000002 BFGS: 9984 13:01:53 -489.944703 0.000002 BFGS: 9985 13:01:53 -489.944703 0.000002 BFGS: 9986 13:01:54 -489.944701 0.000002 BFGS: 9987 13:01:54 -489.944703 0.000002 BFGS: 9988 13:01:54 -489.944703 0.000002 BFGS: 9989 13:01:55 -489.944704 0.000002 BFGS: 9990 13:01:55 -489.944410 0.000111 BFGS: 9991 13:01:56 -489.944702 0.000002 BFGS: 9992 13:01:56 -489.944703 0.000002 BFGS: 9993 13:01:56 -489.944704 0.000002 BFGS: 9994 13:01:57 -489.944701 0.000002 BFGS: 9995 13:01:57 -489.944413 0.000111 BFGS: 9996 13:01:57 -489.944702 0.000002 BFGS: 9997 13:01:58 -489.944703 0.000002 BFGS: 9998 13:01:58 -489.944410 0.000111 BFGS: 9999 13:01:59 -489.944412 0.000111 BFGS: 10000 13:01:59 -489.944411 0.000111 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00011066202442920885 eV/Angstrom Maximum stress component: 4.256295150377247e-06 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 = [[1.89873190e-01 8.10126810e-01 0.00000000e+00] [1.89873190e-01 3.79746379e-01 4.44809805e-35] [6.20253621e-01 8.10126810e-01 3.79111335e-35] [8.10126810e-01 1.89873190e-01 1.49279643e-34] [8.10126810e-01 6.20253621e-01 0.00000000e+00] [3.79746379e-01 1.89873190e-01 0.00000000e+00] [4.18239903e-01 5.81760097e-01 0.00000000e+00] [4.18239903e-01 8.36479807e-01 0.00000000e+00] [1.63520193e-01 5.81760097e-01 3.32808913e-35] [5.81760097e-01 4.18239903e-01 1.09017765e-35] [5.81760097e-01 1.63520193e-01 1.28690407e-35] [8.36479807e-01 4.18239903e-01 0.00000000e+00] [2.49055956e-01 7.50944044e-01 5.00000000e-01] [2.49055956e-01 4.98111912e-01 5.00000000e-01] [5.01888088e-01 7.50944044e-01 5.00000000e-01] [7.50944044e-01 2.49055956e-01 5.00000000e-01] [7.50944044e-01 5.01888088e-01 5.00000000e-01] [4.98111912e-01 2.49055956e-01 5.00000000e-01] [6.15879461e-01 0.00000000e+00 3.25638120e-01] [1.00000000e+00 6.15879461e-01 3.25638120e-01] [3.84120539e-01 3.84120539e-01 3.25638120e-01] [1.00000000e+00 3.84120539e-01 6.74361880e-01] [3.84120539e-01 9.14997011e-33 6.74361880e-01] [6.15879461e-01 6.15879461e-01 6.74361880e-01] [5.34986644e-01 8.48678480e-01 2.20264171e-01] [1.51321520e-01 6.86308164e-01 2.20264171e-01] [3.13691836e-01 4.65013356e-01 2.20264171e-01] [1.51321520e-01 4.65013356e-01 7.79735829e-01] [3.13691836e-01 8.48678480e-01 7.79735829e-01] [5.34986644e-01 6.86308164e-01 7.79735829e-01] [4.65013356e-01 1.51321520e-01 7.79735829e-01] [8.48678480e-01 3.13691836e-01 7.79735829e-01] [6.86308164e-01 5.34986644e-01 7.79735829e-01] [8.48678480e-01 5.34986644e-01 2.20264171e-01] [6.86308164e-01 1.51321520e-01 2.20264171e-01] [4.65013356e-01 3.13691836e-01 2.20264171e-01]] cellpar = Cell([[11.763547147040335, 9.29661351340276e-18, 1.9562795412544552e-36], [-5.881773573520167, 10.187530667952887, 5.188050789789138e-38], [-9.961978150988202e-37, -8.776126221638447e-37, 4.540544789177976]]) forces = [[ 4.02984487e-05 -2.32663202e-05 -1.50234025e-23] [-1.06372973e-21 4.65326404e-05 -5.00780083e-24] [-4.02984487e-05 -2.32663202e-05 1.12675519e-23] [-4.02984487e-05 2.32663202e-05 1.50234025e-23] [-1.06945899e-20 -4.65326404e-05 5.00780083e-24] [ 4.02984487e-05 2.32663202e-05 -1.62753527e-23] [-5.41197640e-05 3.12460603e-05 -2.50390041e-24] [-1.26076636e-20 -6.24921206e-05 -5.00780083e-24] [ 5.41197640e-05 3.12460603e-05 5.00780083e-24] [ 5.41197640e-05 -3.12460603e-05 2.50390041e-24] [ 2.64355160e-21 6.24921206e-05 5.00780083e-24] [-5.41197640e-05 -3.12460603e-05 5.00780083e-24] [ 4.30611287e-05 -2.48613543e-05 -5.00780083e-24] [-3.65615441e-21 4.97227085e-05 3.12987552e-24] [-4.30611287e-05 -2.48613543e-05 3.75585062e-24] [-4.30611287e-05 2.48613543e-05 -4.64744015e-42] [ 2.68022622e-22 -4.97227085e-05 1.87792531e-24] [ 4.30611287e-05 2.48613543e-05 -6.25975103e-24] [-2.22904105e-05 3.41933034e-22 4.33930706e-06] [ 1.11452052e-05 -1.93040617e-05 4.33930706e-06] [ 1.11452052e-05 1.93040617e-05 4.33930706e-06] [-1.11452052e-05 1.93040617e-05 -4.33930706e-06] [ 2.22904105e-05 -3.41933034e-22 -4.33930706e-06] [-1.11452052e-05 -1.93040617e-05 -4.33930706e-06] [ 5.30252203e-05 9.71673740e-05 -7.78350127e-06] [-1.10662024e-04 -2.66249918e-06 -7.78350127e-06] [ 5.76368041e-05 -9.45048748e-05 -7.78350127e-06] [-5.76368041e-05 -9.45048748e-05 7.78350127e-06] [-5.30252203e-05 9.71673740e-05 7.78350127e-06] [ 1.10662024e-04 -2.66249918e-06 7.78350127e-06] [-5.30252203e-05 -9.71673740e-05 7.78350127e-06] [ 1.10662024e-04 2.66249918e-06 7.78350127e-06] [-5.76368041e-05 9.45048748e-05 7.78350127e-06] [ 5.76368041e-05 9.45048748e-05 -7.78350127e-06] [ 5.30252203e-05 -9.71673740e-05 -7.78350127e-06] [-1.10662024e-04 2.66249918e-06 -7.78350127e-06]] stress = [-4.25629515e-06 -4.25629515e-06 -1.97386131e-06 1.19215355e-26 2.04673241e-42 -1.85615976e-22] energy per atom = -13.60956698571456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0