element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:45:05 -294.401299 0.460208 BFGS: 1 15:45:05 -294.415511 0.456820 BFGS: 2 15:45:05 -294.486602 0.439279 BFGS: 3 15:45:05 -294.525544 0.420191 BFGS: 4 15:45:06 -294.561455 0.402120 BFGS: 5 15:45:06 -294.601688 0.383482 BFGS: 6 15:45:07 -294.645548 0.365973 BFGS: 7 15:45:07 -294.691549 0.361166 BFGS: 8 15:45:08 -294.738519 0.352053 BFGS: 9 15:45:09 -294.785382 0.337932 BFGS: 10 15:45:09 -294.831764 0.320421 BFGS: 11 15:45:09 -294.877198 0.300777 BFGS: 12 15:45:10 -294.921346 0.280043 BFGS: 13 15:45:11 -294.964017 0.258486 BFGS: 14 15:45:11 -295.005262 0.241244 BFGS: 15 15:45:11 -295.044532 0.234578 BFGS: 16 15:45:12 -295.081778 0.226946 BFGS: 17 15:45:12 -295.116827 0.218172 BFGS: 18 15:45:12 -295.149669 0.208282 BFGS: 19 15:45:12 -295.180214 0.196991 BFGS: 20 15:45:13 -295.208336 0.184005 BFGS: 21 15:45:13 -295.233818 0.170716 BFGS: 22 15:45:14 -295.256642 0.154365 BFGS: 23 15:45:14 -295.276394 0.135908 BFGS: 24 15:45:15 -295.292834 0.115534 BFGS: 25 15:45:15 -295.305629 0.093571 BFGS: 26 15:45:16 -295.314473 0.069653 BFGS: 27 15:45:17 -295.318705 0.046639 BFGS: 28 15:45:17 -295.319964 0.036655 BFGS: 29 15:45:17 -295.322087 0.018824 BFGS: 30 15:45:17 -295.322387 0.016161 BFGS: 31 15:45:17 -295.322551 0.014244 BFGS: 32 15:45:17 -295.322802 0.017920 BFGS: 33 15:45:17 -295.323276 0.020947 BFGS: 34 15:45:17 -295.323823 0.022567 BFGS: 35 15:45:17 -295.324163 0.017282 BFGS: 36 15:45:18 -295.324252 0.008025 BFGS: 37 15:45:18 -295.324269 0.004117 BFGS: 38 15:45:18 -295.324279 0.002484 BFGS: 39 15:45:18 -295.324287 0.003412 BFGS: 40 15:45:18 -295.324293 0.003586 BFGS: 41 15:45:18 -295.324297 0.002080 BFGS: 42 15:45:18 -295.324300 0.001625 BFGS: 43 15:45:19 -295.324301 0.001862 BFGS: 44 15:45:19 -295.324301 0.001956 BFGS: 45 15:45:19 -295.324301 0.001967 BFGS: 46 15:45:20 -295.324302 0.001932 BFGS: 47 15:45:20 -295.324302 0.001852 BFGS: 48 15:45:20 -295.324303 0.002139 BFGS: 49 15:45:21 -295.324304 0.002846 BFGS: 50 15:45:21 -295.324306 0.002909 BFGS: 51 15:45:22 -295.324309 0.001933 BFGS: 52 15:45:22 -295.324312 0.002080 BFGS: 53 15:45:23 -295.324316 0.002236 BFGS: 54 15:45:23 -295.324320 0.004162 BFGS: 55 15:45:23 -295.324327 0.005276 BFGS: 56 15:45:24 -295.324335 0.004943 BFGS: 57 15:45:24 -295.324344 0.003622 BFGS: 58 15:45:25 -295.324351 0.002345 BFGS: 59 15:45:26 -295.324353 0.000888 BFGS: 60 15:45:26 -295.324354 0.000576 BFGS: 61 15:45:26 -295.324354 0.000279 BFGS: 62 15:45:26 -295.324354 0.000162 BFGS: 63 15:45:27 -295.324354 0.000095 BFGS: 64 15:45:27 -295.324354 0.000049 BFGS: 65 15:45:27 -295.324354 0.000021 BFGS: 66 15:45:27 -295.324354 0.000011 BFGS: 67 15:45:27 -295.324354 0.000006 BFGS: 68 15:45:28 -295.324354 0.000002 BFGS: 69 15:45:28 -295.324354 0.000001 BFGS: 70 15:45:28 -295.324354 0.000000 BFGS: 71 15:45:28 -295.324354 0.000000 BFGS: 72 15:45:28 -295.324354 0.000000 BFGS: 73 15:45:29 -295.324354 0.000000 BFGS: 74 15:45:30 -295.324354 0.000000 BFGS: 75 15:45:30 -295.324354 0.000000 Minimization converged after 75 steps. Maximum force component: 7.421678621980735e-09 eV/Angstrom Maximum stress component: 6.072241417375273e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.18664987e-01] [0.00000000e+00 0.00000000e+00 8.18664987e-01] [6.92340093e-35 9.34304556e-35 6.81335013e-01] [1.22086324e-34 4.29795089e-35 1.81335013e-01] [3.33333333e-01 6.66666667e-01 3.19271852e-01] [6.66666667e-01 3.33333333e-01 8.19271852e-01] [6.66666667e-01 3.33333333e-01 6.80728148e-01] [3.33333333e-01 6.66666667e-01 1.80728148e-01] [5.33430048e-01 6.68600965e-02 2.50000000e-01] [9.33139903e-01 4.66569952e-01 2.50000000e-01] [5.33430048e-01 4.66569952e-01 2.50000000e-01] [4.66569952e-01 9.33139903e-01 7.50000000e-01] [6.68600965e-02 5.33430048e-01 7.50000000e-01] [4.66569952e-01 5.33430048e-01 7.50000000e-01] [7.96603458e-01 5.93206917e-01 2.50000000e-01] [4.06793083e-01 2.03396542e-01 2.50000000e-01] [7.96603458e-01 2.03396542e-01 2.50000000e-01] [2.03396542e-01 4.06793083e-01 7.50000000e-01] [5.93206917e-01 7.96603458e-01 7.50000000e-01] [2.03396542e-01 7.96603458e-01 7.50000000e-01] [5.42379201e-01 8.47584026e-02 6.34964274e-01] [9.15241597e-01 4.57620799e-01 6.34964274e-01] [5.42379201e-01 4.57620799e-01 6.34964274e-01] [4.57620799e-01 9.15241597e-01 1.34964274e-01] [8.47584026e-02 5.42379201e-01 1.34964274e-01] [4.57620799e-01 5.42379201e-01 1.34964274e-01] [8.47584026e-02 5.42379201e-01 3.65035726e-01] [4.57620799e-01 9.15241597e-01 3.65035726e-01] [4.57620799e-01 5.42379201e-01 3.65035726e-01] [9.15241597e-01 4.57620799e-01 8.65035726e-01] [5.42379201e-01 8.47584026e-02 8.65035726e-01] [5.42379201e-01 4.57620799e-01 8.65035726e-01] [8.75926052e-01 7.51852104e-01 1.38859581e-01] [2.48147896e-01 1.24073948e-01 1.38859581e-01] [8.75926052e-01 1.24073948e-01 1.38859581e-01] [1.24073948e-01 2.48147896e-01 6.38859581e-01] [7.51852104e-01 8.75926052e-01 6.38859581e-01] [1.24073948e-01 8.75926052e-01 6.38859581e-01] [7.51852104e-01 8.75926052e-01 8.61140419e-01] [1.24073948e-01 2.48147896e-01 8.61140419e-01] [1.24073948e-01 8.75926052e-01 8.61140419e-01] [2.48147896e-01 1.24073948e-01 3.61140419e-01] [8.75926052e-01 7.51852104e-01 3.61140419e-01] [8.75926052e-01 1.24073948e-01 3.61140419e-01] [2.80372501e-01 9.49608644e-01 6.44294094e-02] [5.03913559e-02 3.30763857e-01 6.44294094e-02] [6.69236143e-01 7.19627499e-01 6.44294094e-02] [7.19627499e-01 5.03913559e-02 5.64429409e-01] [9.49608644e-01 6.69236143e-01 5.64429409e-01] [3.30763857e-01 2.80372501e-01 5.64429409e-01] [9.49608644e-01 2.80372501e-01 9.35570591e-01] [3.30763857e-01 5.03913559e-02 9.35570591e-01] [7.19627499e-01 6.69236143e-01 9.35570591e-01] [5.03913559e-02 7.19627499e-01 4.35570591e-01] [6.69236143e-01 9.49608644e-01 4.35570591e-01] [2.80372501e-01 3.30763857e-01 4.35570591e-01] [7.19627499e-01 5.03913559e-02 9.35570591e-01] [9.49608644e-01 6.69236143e-01 9.35570591e-01] [3.30763857e-01 2.80372501e-01 9.35570591e-01] [2.80372501e-01 9.49608644e-01 4.35570591e-01] [5.03913559e-02 3.30763857e-01 4.35570591e-01] [6.69236143e-01 7.19627499e-01 4.35570591e-01] [5.03913559e-02 7.19627499e-01 6.44294094e-02] [6.69236143e-01 9.49608644e-01 6.44294094e-02] [2.80372501e-01 3.30763857e-01 6.44294094e-02] [9.49608644e-01 2.80372501e-01 5.64429409e-01] [3.30763857e-01 5.03913559e-02 5.64429409e-01] [7.19627499e-01 6.69236143e-01 5.64429409e-01]] cellpar = Cell([[10.216697309574931, 1.190783996813852e-17, 1.6962207783275133e-37], [-5.1083486547874655, 8.847919412868006, -1.6741371913328195e-37], [-6.725575990161694e-37, -8.724381418561328e-37, 16.72897893481977]]) forces = [[ 3.35814712e-31 -5.81648143e-31 -1.03401587e-09] [ 6.71629424e-31 5.47080832e-47 -1.03401587e-09] [ 3.35814712e-31 -5.81648143e-31 1.03401587e-09] [ 6.71629424e-31 -5.31424783e-47 1.03401587e-09] [ 1.67907356e-31 3.87245952e-46 -7.42167862e-09] [ 2.98374837e-46 3.87050252e-46 -7.42167862e-09] [-1.67907356e-31 -3.87245952e-46 7.42167862e-09] [-2.98374837e-46 -3.87050252e-46 7.42167862e-09] [ 1.75602906e-25 2.03358666e-09 1.37467057e-31] [-1.76113771e-09 -1.01679333e-09 -1.37467057e-31] [ 1.76113771e-09 -1.01679333e-09 3.87317893e-47] [-1.75602906e-25 -2.03358666e-09 3.22188415e-32] [ 1.76113771e-09 1.01679333e-09 -1.71833821e-32] [-1.76113771e-09 1.01679333e-09 8.59169106e-32] [-6.18963851e-26 -2.71995197e-09 1.37467057e-31] [ 2.35554750e-09 1.35997598e-09 -6.87335285e-32] [-2.35554750e-09 1.35997598e-09 -5.18043359e-47] [ 6.18963851e-26 2.71995197e-09 -2.53930118e-47] [-2.35554750e-09 -1.35997598e-09 -2.64113241e-47] [ 2.35554750e-09 -1.35997598e-09 6.87335285e-32] [ 1.02111557e-25 8.99279591e-10 -2.09745587e-10] [-7.78798971e-10 -4.49639796e-10 -2.09745587e-10] [ 7.78798971e-10 -4.49639796e-10 -2.09745587e-10] [ 2.08081173e-25 -8.99279591e-10 -2.09745587e-10] [ 7.78798971e-10 4.49639796e-10 -2.09745587e-10] [-7.78798971e-10 4.49639796e-10 -2.09745587e-10] [ 7.78798971e-10 4.49639796e-10 2.09745587e-10] [-1.02111557e-25 -8.99279591e-10 2.09745587e-10] [-7.78798971e-10 4.49639796e-10 2.09745587e-10] [-7.78798971e-10 -4.49639796e-10 2.09745587e-10] [-1.70707455e-25 8.99279591e-10 2.09745587e-10] [ 7.78798971e-10 -4.49639796e-10 2.09745587e-10] [ 1.81408489e-25 2.05833528e-09 -1.72275837e-09] [-1.78257064e-09 -1.02916764e-09 -1.72275837e-09] [ 1.78257064e-09 -1.02916764e-09 -1.72275837e-09] [-4.93607715e-26 -2.05833528e-09 -1.72275837e-09] [ 1.78257064e-09 1.02916764e-09 -1.72275837e-09] [-1.78257064e-09 1.02916764e-09 -1.72275837e-09] [ 1.78257064e-09 1.02916764e-09 1.72275837e-09] [-4.93607715e-26 -2.05833528e-09 1.72275837e-09] [-1.78257064e-09 1.02916764e-09 1.72275837e-09] [-1.78257064e-09 -1.02916764e-09 1.72275837e-09] [-8.26869463e-26 2.05833528e-09 1.72275837e-09] [ 1.78257064e-09 -1.02916764e-09 1.72275837e-09] [-8.99975384e-10 -4.47522183e-09 4.48283234e-09] [ 4.32564349e-09 1.45820937e-09 4.48283234e-09] [-3.42566810e-09 3.01701246e-09 4.48283234e-09] [ 8.99975384e-10 4.47522183e-09 4.48283234e-09] [-4.32564349e-09 -1.45820937e-09 4.48283234e-09] [ 3.42566810e-09 -3.01701246e-09 4.48283234e-09] [-3.42566810e-09 -3.01701246e-09 -4.48283234e-09] [-8.99975384e-10 4.47522183e-09 -4.48283234e-09] [ 4.32564349e-09 -1.45820937e-09 -4.48283234e-09] [ 3.42566810e-09 3.01701246e-09 -4.48283234e-09] [ 8.99975384e-10 -4.47522183e-09 -4.48283234e-09] [-4.32564349e-09 1.45820937e-09 -4.48283234e-09] [ 8.99975384e-10 4.47522183e-09 -4.48283234e-09] [-4.32564349e-09 -1.45820937e-09 -4.48283234e-09] [ 3.42566810e-09 -3.01701246e-09 -4.48283234e-09] [-8.99975384e-10 -4.47522183e-09 -4.48283234e-09] [ 4.32564349e-09 1.45820937e-09 -4.48283234e-09] [-3.42566810e-09 3.01701246e-09 -4.48283234e-09] [ 3.42566810e-09 3.01701246e-09 4.48283234e-09] [ 8.99975384e-10 -4.47522183e-09 4.48283234e-09] [-4.32564349e-09 1.45820937e-09 4.48283234e-09] [-3.42566810e-09 -3.01701246e-09 4.48283234e-09] [-8.99975384e-10 4.47522183e-09 4.48283234e-09] [ 4.32564349e-09 -1.45820937e-09 4.48283234e-09]] stress = [ 1.77414751e-11 1.77414751e-11 -6.07224142e-11 -2.22064225e-34 3.84626521e-34 -6.89396793e-27] energy per atom = -4.343005210966916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0