element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 17:03:53 -55.070445 0.666671 BFGS: 1 17:03:54 -55.163576 0.586913 BFGS: 2 17:03:54 -55.468831 0.237125 BFGS: 3 17:03:54 -55.510672 0.170233 BFGS: 4 17:03:54 -55.520668 0.164199 BFGS: 5 17:03:54 -55.564429 0.103432 BFGS: 6 17:03:55 -55.572302 0.094170 BFGS: 7 17:03:55 -55.579838 0.086665 BFGS: 8 17:03:55 -55.584601 0.077906 BFGS: 9 17:03:55 -55.588321 0.071376 BFGS: 10 17:03:56 -55.590342 0.065181 BFGS: 11 17:03:56 -55.592258 0.053563 BFGS: 12 17:03:56 -55.593936 0.050303 BFGS: 13 17:03:57 -55.595163 0.048488 BFGS: 14 17:03:57 -55.596053 0.047950 BFGS: 15 17:03:58 -55.596923 0.047540 BFGS: 16 17:03:58 -55.597817 0.046329 BFGS: 17 17:03:58 -55.598515 0.044087 BFGS: 18 17:03:59 -55.598963 0.041564 BFGS: 19 17:03:59 -55.599348 0.038872 BFGS: 20 17:03:59 -55.599822 0.035486 BFGS: 21 17:03:59 -55.600384 0.033738 BFGS: 22 17:03:59 -55.601030 0.035456 BFGS: 23 17:03:59 -55.601834 0.040397 BFGS: 24 17:04:00 -55.602888 0.039349 BFGS: 25 17:04:00 -55.604067 0.035071 BFGS: 26 17:04:00 -55.605018 0.034217 BFGS: 27 17:04:00 -55.605694 0.034914 BFGS: 28 17:04:01 -55.606458 0.042251 BFGS: 29 17:04:01 -55.607623 0.048237 BFGS: 30 17:04:01 -55.608991 0.040419 BFGS: 31 17:04:01 -55.609911 0.022455 BFGS: 32 17:04:01 -55.610238 0.020088 BFGS: 33 17:04:01 -55.610359 0.019403 BFGS: 34 17:04:02 -55.610477 0.019474 BFGS: 35 17:04:02 -55.610624 0.020379 BFGS: 36 17:04:02 -55.610799 0.021899 BFGS: 37 17:04:02 -55.611041 0.023757 BFGS: 38 17:04:02 -55.611419 0.028504 BFGS: 39 17:04:02 -55.611959 0.029613 BFGS: 40 17:04:03 -55.612542 0.025420 BFGS: 41 17:04:03 -55.613039 0.027654 BFGS: 42 17:04:03 -55.613472 0.027087 BFGS: 43 17:04:03 -55.613991 0.029801 BFGS: 44 17:04:03 -55.614553 0.025508 BFGS: 45 17:04:03 -55.614991 0.025313 BFGS: 46 17:04:03 -55.615225 0.019567 BFGS: 47 17:04:03 -55.615355 0.017580 BFGS: 48 17:04:03 -55.615451 0.017111 BFGS: 49 17:04:03 -55.615512 0.015856 BFGS: 50 17:04:03 -55.615540 0.014752 BFGS: 51 17:04:03 -55.615556 0.014126 BFGS: 52 17:04:03 -55.615576 0.013695 BFGS: 53 17:04:03 -55.615602 0.013475 BFGS: 54 17:04:04 -55.615637 0.013458 BFGS: 55 17:04:04 -55.615690 0.015270 BFGS: 56 17:04:04 -55.615788 0.017615 BFGS: 57 17:04:04 -55.615972 0.017909 BFGS: 58 17:04:05 -55.616244 0.016856 BFGS: 59 17:04:05 -55.616479 0.009644 BFGS: 60 17:04:05 -55.616566 0.002767 BFGS: 61 17:04:05 -55.616577 0.001198 BFGS: 62 17:04:06 -55.616577 0.001034 BFGS: 63 17:04:06 -55.616577 0.001013 BFGS: 64 17:04:06 -55.616577 0.000968 BFGS: 65 17:04:06 -55.616578 0.000893 BFGS: 66 17:04:06 -55.616578 0.000837 BFGS: 67 17:04:07 -55.616579 0.001200 BFGS: 68 17:04:07 -55.616581 0.001242 BFGS: 69 17:04:07 -55.616582 0.000731 BFGS: 70 17:04:07 -55.616582 0.000451 BFGS: 71 17:04:07 -55.616582 0.000449 BFGS: 72 17:04:08 -55.616582 0.000448 BFGS: 73 17:04:08 -55.616582 0.000443 BFGS: 74 17:04:08 -55.616583 0.000429 BFGS: 75 17:04:08 -55.616583 0.000386 BFGS: 76 17:04:09 -55.616583 0.000429 BFGS: 77 17:04:09 -55.616584 0.000430 BFGS: 78 17:04:09 -55.616584 0.000242 BFGS: 79 17:04:09 -55.616584 0.000056 BFGS: 80 17:04:10 -55.616584 0.000005 BFGS: 81 17:04:10 -55.616584 0.000000 BFGS: 82 17:04:10 -55.616584 0.000000 BFGS: 83 17:04:10 -55.616584 0.000000 Minimization converged after 83 steps. Maximum force component: 1.1593841997423672e-09 eV/Angstrom Maximum stress component: 1.995843095291175e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.13783581e-01 3.14455209e-02 1.51897788e-01] [6.86216419e-01 4.68554479e-01 6.51897788e-01] [1.86216419e-01 3.14455209e-02 3.48102212e-01] [3.13783581e-01 4.68554479e-01 8.48102212e-01] [1.86216419e-01 9.68554479e-01 8.48102212e-01] [3.13783581e-01 5.31445521e-01 3.48102212e-01] [8.13783581e-01 9.68554479e-01 6.51897788e-01] [6.86216419e-01 5.31445521e-01 1.51897788e-01] [6.02494479e-01 3.02747038e-01 3.89931273e-02] [8.97505521e-01 1.97252962e-01 5.38993127e-01] [3.97505521e-01 3.02747038e-01 4.61006873e-01] [1.02494479e-01 1.97252962e-01 9.61006873e-01] [3.97505521e-01 6.97252962e-01 9.61006873e-01] [1.02494479e-01 8.02747038e-01 4.61006873e-01] [6.02494479e-01 6.97252962e-01 5.38993127e-01] [8.97505521e-01 8.02747038e-01 3.89931273e-02] [8.87996878e-01 3.64529966e-01 9.35834863e-01] [6.12003122e-01 1.35470034e-01 4.35834863e-01] [1.12003122e-01 3.64529966e-01 5.64165137e-01] [3.87996878e-01 1.35470034e-01 6.41651368e-02] [1.12003122e-01 6.35470034e-01 6.41651368e-02] [3.87996878e-01 8.64529966e-01 5.64165137e-01] [8.87996878e-01 6.35470034e-01 4.35834863e-01] [6.12003122e-01 8.64529966e-01 9.35834863e-01] [1.66808480e-33 7.20555001e-01 2.50000000e-01] [5.00000000e-01 7.79444999e-01 7.50000000e-01] [0.00000000e+00 2.79444999e-01 7.50000000e-01] [5.00000000e-01 2.20555001e-01 2.50000000e-01] [2.15816197e-01 8.37627348e-02 4.92965626e-02] [2.84183803e-01 4.16237265e-01 5.49296563e-01] [7.84183803e-01 8.37627348e-02 4.50703437e-01] [7.15816197e-01 4.16237265e-01 9.50703437e-01] [7.84183803e-01 9.16237265e-01 9.50703437e-01] [7.15816197e-01 5.83762735e-01 4.50703437e-01] [2.15816197e-01 9.16237265e-01 5.49296563e-01] [2.84183803e-01 5.83762735e-01 4.92965626e-02]] cellpar = Cell([[8.71439715016727, -3.169248323270512e-36, 0.0], [-5.997249303013811e-36, 10.550479760997032, 0.0], [0.0, 0.0, 4.909143393826931]]) forces = [[-6.74483629e-11 -9.15967272e-11 -2.86266397e-10] [ 6.74483629e-11 9.15967272e-11 -2.86266397e-10] [ 6.74483629e-11 -9.15967272e-11 2.86266397e-10] [-6.74483629e-11 9.15967272e-11 2.86266397e-10] [ 6.74483629e-11 9.15967272e-11 2.86266397e-10] [-6.74483629e-11 -9.15967272e-11 2.86266397e-10] [-6.74483629e-11 9.15967272e-11 -2.86266397e-10] [ 6.74483629e-11 -9.15967272e-11 -2.86266397e-10] [-1.84631192e-10 -2.92985613e-10 1.34648473e-10] [ 1.84631192e-10 2.92985613e-10 1.34648473e-10] [ 1.84631192e-10 -2.92985613e-10 -1.34648473e-10] [-1.84631192e-10 2.92985613e-10 -1.34648473e-10] [ 1.84631192e-10 2.92985613e-10 -1.34648473e-10] [-1.84631192e-10 -2.92985613e-10 -1.34648473e-10] [-1.84631192e-10 2.92985613e-10 1.34648473e-10] [ 1.84631192e-10 -2.92985613e-10 1.34648473e-10] [-4.50023265e-10 1.88642013e-10 -1.10939613e-11] [ 4.50023265e-10 -1.88642013e-10 -1.10939613e-11] [ 4.50023265e-10 1.88642013e-10 1.10939613e-11] [-4.50023265e-10 -1.88642013e-10 1.10939613e-11] [ 4.50023265e-10 -1.88642013e-10 1.10939613e-11] [-4.50023265e-10 1.88642013e-10 1.10939613e-11] [-4.50023265e-10 -1.88642013e-10 -1.10939613e-11] [ 4.50023265e-10 1.88642013e-10 -1.10939613e-11] [-6.59033166e-46 1.15938420e-09 0.00000000e+00] [-4.29652952e-31 -1.15938420e-09 -1.21019728e-31] [ 6.59033166e-46 -1.15938420e-09 1.05892262e-31] [-4.29652952e-31 1.15938420e-09 1.21019728e-31] [ 1.57909431e-10 -3.45337951e-10 -8.23274674e-11] [-1.57909431e-10 3.45337951e-10 -8.23274674e-11] [-1.57909431e-10 -3.45337951e-10 8.23274674e-11] [ 1.57909431e-10 3.45337951e-10 8.23274674e-11] [-1.57909431e-10 3.45337951e-10 8.23274674e-11] [ 1.57909431e-10 -3.45337951e-10 8.23274674e-11] [ 1.57909431e-10 3.45337951e-10 -8.23274674e-11] [-1.57909431e-10 -3.45337951e-10 -8.23274674e-11]] stress = [ 1.76204477e-11 1.46155950e-11 -1.99584310e-11 0.00000000e+00 0.00000000e+00 -2.16166563e-48] energy per atom = -1.5449051145812847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0