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: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== 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 15:45:30 -221.441294 1.685869 BFGS: 1 15:45:30 -221.622583 1.673150 BFGS: 2 15:45:30 -221.947586 1.647111 BFGS: 3 15:45:31 -222.230625 1.621323 BFGS: 4 15:45:31 -222.486013 1.595864 BFGS: 5 15:45:31 -222.722476 1.570759 BFGS: 6 15:45:32 -222.945538 1.546001 BFGS: 7 15:45:33 -223.158818 1.521574 BFGS: 8 15:45:34 -223.364756 1.497455 BFGS: 9 15:45:35 -223.565044 1.473618 BFGS: 10 15:45:36 -223.760879 1.450039 BFGS: 11 15:45:36 -223.953121 1.427018 BFGS: 12 15:45:37 -224.142397 1.404346 BFGS: 13 15:45:38 -224.329169 1.381835 BFGS: 14 15:45:38 -224.513775 1.359467 BFGS: 15 15:45:39 -224.696466 1.337226 BFGS: 16 15:45:39 -224.877423 1.315098 BFGS: 17 15:45:39 -225.056776 1.293070 BFGS: 18 15:45:40 -225.234615 1.271128 BFGS: 19 15:45:40 -225.410996 1.249263 BFGS: 20 15:45:40 -225.585952 1.227464 BFGS: 21 15:45:41 -225.759494 1.205720 BFGS: 22 15:45:41 -225.931616 1.184024 BFGS: 23 15:45:41 -226.102299 1.162367 BFGS: 24 15:45:42 -226.271510 1.140741 BFGS: 25 15:45:43 -226.439209 1.119139 BFGS: 26 15:45:44 -226.605348 1.097553 BFGS: 27 15:45:44 -226.769870 1.075978 BFGS: 28 15:45:46 -226.932716 1.054406 BFGS: 29 15:45:47 -227.093817 1.032833 BFGS: 30 15:45:47 -227.253106 1.011251 BFGS: 31 15:45:49 -227.410508 0.989657 BFGS: 32 15:45:49 -227.565948 0.968043 BFGS: 33 15:45:50 -227.719348 0.946406 BFGS: 34 15:45:50 -227.870629 0.924741 BFGS: 35 15:45:50 -228.019710 0.903042 BFGS: 36 15:45:51 -228.166510 0.881306 BFGS: 37 15:45:51 -228.310948 0.859528 BFGS: 38 15:45:51 -228.452940 0.837703 BFGS: 39 15:45:51 -228.592405 0.815828 BFGS: 40 15:45:51 -228.729262 0.793898 BFGS: 41 15:45:51 -228.863429 0.771911 BFGS: 42 15:45:51 -228.994825 0.749861 BFGS: 43 15:45:52 -229.123371 0.727747 BFGS: 44 15:45:52 -229.248987 0.705563 BFGS: 45 15:45:52 -229.371596 0.683307 BFGS: 46 15:45:53 -229.491121 0.660977 BFGS: 47 15:45:53 -229.607486 0.638567 BFGS: 48 15:45:53 -229.720616 0.616077 BFGS: 49 15:45:54 -229.830438 0.593502 BFGS: 50 15:45:54 -229.936879 0.570840 BFGS: 51 15:45:55 -230.039869 0.548089 BFGS: 52 15:45:55 -230.139337 0.525245 BFGS: 53 15:45:56 -230.235214 0.502307 BFGS: 54 15:45:58 -230.327432 0.479271 BFGS: 55 15:45:59 -230.415925 0.456135 BFGS: 56 15:46:00 -230.500626 0.432898 BFGS: 57 15:46:00 -230.581471 0.409557 BFGS: 58 15:46:01 -230.658395 0.386110 BFGS: 59 15:46:01 -230.731334 0.362554 BFGS: 60 15:46:01 -230.800226 0.338888 BFGS: 61 15:46:01 -230.865008 0.315110 BFGS: 62 15:46:01 -230.925618 0.291218 BFGS: 63 15:46:02 -230.981992 0.267211 BFGS: 64 15:46:02 -231.034070 0.243086 BFGS: 65 15:46:02 -231.081787 0.219120 BFGS: 66 15:46:02 -231.125082 0.195238 BFGS: 67 15:46:02 -231.163889 0.171266 BFGS: 68 15:46:02 -231.198144 0.147204 BFGS: 69 15:46:02 -231.227777 0.123057 BFGS: 70 15:46:02 -231.252720 0.099146 BFGS: 71 15:46:02 -231.272896 0.082384 BFGS: 72 15:46:02 -231.288225 0.065101 BFGS: 73 15:46:03 -231.298619 0.047143 BFGS: 74 15:46:03 -231.303979 0.028139 BFGS: 75 15:46:03 -231.304881 0.018261 BFGS: 76 15:46:03 -231.305216 0.017634 BFGS: 77 15:46:03 -231.306498 0.016902 BFGS: 78 15:46:03 -231.307002 0.010931 BFGS: 79 15:46:03 -231.307145 0.006294 BFGS: 80 15:46:03 -231.307162 0.005004 BFGS: 81 15:46:03 -231.307173 0.004531 BFGS: 82 15:46:04 -231.307189 0.004311 BFGS: 83 15:46:04 -231.307202 0.004882 BFGS: 84 15:46:04 -231.307207 0.005553 BFGS: 85 15:46:04 -231.307209 0.005883 BFGS: 86 15:46:04 -231.307212 0.006091 BFGS: 87 15:46:04 -231.307216 0.006178 BFGS: 88 15:46:04 -231.307221 0.006055 BFGS: 89 15:46:05 -231.307229 0.005655 BFGS: 90 15:46:05 -231.307244 0.004873 BFGS: 91 15:46:05 -231.307269 0.005549 BFGS: 92 15:46:05 -231.307307 0.005804 BFGS: 93 15:46:05 -231.307347 0.004751 BFGS: 94 15:46:06 -231.307371 0.003052 BFGS: 95 15:46:06 -231.307379 0.002254 BFGS: 96 15:46:06 -231.307382 0.002013 BFGS: 97 15:46:06 -231.307383 0.001318 BFGS: 98 15:46:06 -231.307384 0.000700 BFGS: 99 15:46:06 -231.307384 0.000395 BFGS: 100 15:46:06 -231.307384 0.000287 BFGS: 101 15:46:07 -231.307384 0.000161 BFGS: 102 15:46:07 -231.307384 0.000134 BFGS: 103 15:46:08 -231.307384 0.000085 BFGS: 104 15:46:08 -231.307384 0.000039 BFGS: 105 15:46:08 -231.307384 0.000013 BFGS: 106 15:46:08 -231.307384 0.000009 BFGS: 107 15:46:08 -231.307384 0.000007 BFGS: 108 15:46:08 -231.307384 0.000004 BFGS: 109 15:46:08 -231.307384 0.000003 BFGS: 110 15:46:09 -231.307384 0.000003 BFGS: 111 15:46:09 -231.307384 0.000002 BFGS: 112 15:46:09 -231.307384 0.000001 BFGS: 113 15:46:09 -231.307384 0.000001 BFGS: 114 15:46:10 -231.307384 0.000000 BFGS: 115 15:46:10 -231.307384 0.000000 BFGS: 116 15:46:10 -231.307384 0.000000 BFGS: 117 15:46:10 -231.307384 0.000000 BFGS: 118 15:46:10 -231.307384 0.000000 BFGS: 119 15:46:10 -231.307384 0.000000 BFGS: 120 15:46:10 -231.307384 0.000000 Minimization converged after 120 steps. Maximum force component: 6.709895750134366e-09 eV/Angstrom Maximum stress component: 4.1284983056583625e-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 1.01808301e-34 3.18231232e-01] [6.81519223e-35 3.91026703e-35 8.18231232e-01] [2.08347484e-35 0.00000000e+00 6.81768768e-01] [0.00000000e+00 2.07387856e-35 1.81768768e-01] [3.33333333e-01 6.66666667e-01 3.19457365e-01] [6.66666667e-01 3.33333333e-01 8.19457365e-01] [6.66666667e-01 3.33333333e-01 6.80542635e-01] [3.33333333e-01 6.66666667e-01 1.80542635e-01] [5.33708284e-01 6.74165680e-02 2.50000000e-01] [9.32583432e-01 4.66291716e-01 2.50000000e-01] [5.33708284e-01 4.66291716e-01 2.50000000e-01] [4.66291716e-01 9.32583432e-01 7.50000000e-01] [6.74165680e-02 5.33708284e-01 7.50000000e-01] [4.66291716e-01 5.33708284e-01 7.50000000e-01] [7.97553401e-01 5.95106802e-01 2.50000000e-01] [4.04893198e-01 2.02446599e-01 2.50000000e-01] [7.97553401e-01 2.02446599e-01 2.50000000e-01] [2.02446599e-01 4.04893198e-01 7.50000000e-01] [5.95106802e-01 7.97553401e-01 7.50000000e-01] [2.02446599e-01 7.97553401e-01 7.50000000e-01] [5.42413466e-01 8.48269319e-02 6.35338036e-01] [9.15173068e-01 4.57586534e-01 6.35338036e-01] [5.42413466e-01 4.57586534e-01 6.35338036e-01] [4.57586534e-01 9.15173068e-01 1.35338036e-01] [8.48269319e-02 5.42413466e-01 1.35338036e-01] [4.57586534e-01 5.42413466e-01 1.35338036e-01] [8.48269319e-02 5.42413466e-01 3.64661964e-01] [4.57586534e-01 9.15173068e-01 3.64661964e-01] [4.57586534e-01 5.42413466e-01 3.64661964e-01] [9.15173068e-01 4.57586534e-01 8.64661964e-01] [5.42413466e-01 8.48269319e-02 8.64661964e-01] [5.42413466e-01 4.57586534e-01 8.64661964e-01] [8.76421253e-01 7.52842506e-01 1.39034520e-01] [2.47157494e-01 1.23578747e-01 1.39034520e-01] [8.76421253e-01 1.23578747e-01 1.39034520e-01] [1.23578747e-01 2.47157494e-01 6.39034520e-01] [7.52842506e-01 8.76421253e-01 6.39034520e-01] [1.23578747e-01 8.76421253e-01 6.39034520e-01] [7.52842506e-01 8.76421253e-01 8.60965480e-01] [1.23578747e-01 2.47157494e-01 8.60965480e-01] [1.23578747e-01 8.76421253e-01 8.60965480e-01] [2.47157494e-01 1.23578747e-01 3.60965480e-01] [8.76421253e-01 7.52842506e-01 3.60965480e-01] [8.76421253e-01 1.23578747e-01 3.60965480e-01] [2.79723529e-01 9.49953551e-01 6.47575226e-02] [5.00464487e-02 3.29769978e-01 6.47575226e-02] [6.70230022e-01 7.20276471e-01 6.47575226e-02] [7.20276471e-01 5.00464487e-02 5.64757523e-01] [9.49953551e-01 6.70230022e-01 5.64757523e-01] [3.29769978e-01 2.79723529e-01 5.64757523e-01] [9.49953551e-01 2.79723529e-01 9.35242477e-01] [3.29769978e-01 5.00464487e-02 9.35242477e-01] [7.20276471e-01 6.70230022e-01 9.35242477e-01] [5.00464487e-02 7.20276471e-01 4.35242477e-01] [6.70230022e-01 9.49953551e-01 4.35242477e-01] [2.79723529e-01 3.29769978e-01 4.35242477e-01] [7.20276471e-01 5.00464487e-02 9.35242477e-01] [9.49953551e-01 6.70230022e-01 9.35242477e-01] [3.29769978e-01 2.79723529e-01 9.35242477e-01] [2.79723529e-01 9.49953551e-01 4.35242477e-01] [5.00464487e-02 3.29769978e-01 4.35242477e-01] [6.70230022e-01 7.20276471e-01 4.35242477e-01] [5.00464487e-02 7.20276471e-01 6.47575226e-02] [6.70230022e-01 9.49953551e-01 6.47575226e-02] [2.79723529e-01 3.29769978e-01 6.47575226e-02] [9.49953551e-01 2.79723529e-01 5.64757523e-01] [3.29769978e-01 5.00464487e-02 5.64757523e-01] [7.20276471e-01 6.70230022e-01 5.64757523e-01]] cellpar = Cell([[9.848642846132035, 7.17796403811706e-17, -5.004241275613199e-37], [-4.924321423066018, 8.52917489755018, -7.2756112237469315e-37], [3.061304994302934e-37, 5.706783413793323e-37, 16.128428297817543]]) forces = [[-9.89042172e-47 -1.84373967e-46 -5.21075024e-09] [ 3.23717055e-30 -2.24277754e-30 -5.21075024e-09] [ 1.94230233e-30 -1.12138877e-30 5.21075024e-09] [-1.94230233e-30 1.70217929e-46 5.21075024e-09] [-6.47434109e-31 2.32700126e-46 6.70989575e-09] [ 1.29486822e-30 -1.12138877e-30 6.70989575e-09] [ 6.47434109e-31 -2.32700126e-46 -6.70989575e-09] [ 6.47434109e-31 -2.32700126e-46 -6.70989575e-09] [ 6.89825862e-26 1.79555666e-09 -3.31330379e-31] [-1.55499768e-09 -8.97778331e-10 -1.32532152e-31] [ 1.55499768e-09 -8.97778331e-10 2.65064303e-31] [-2.75777739e-25 -1.79555666e-09 1.06025721e-30] [ 1.55499768e-09 8.97778331e-10 -5.30128606e-31] [-1.55499768e-09 8.97778331e-10 -5.30128606e-31] [-1.58432139e-25 1.37595659e-09 1.06025721e-30] [-1.19161336e-09 -6.87978296e-10 -2.65064303e-31] [ 1.19161336e-09 -6.87978296e-10 2.65064303e-31] [-4.83630138e-26 -1.37595659e-09 1.57737821e-46] [ 1.19161336e-09 6.87978296e-10 -1.39416550e-46] [-1.19161336e-09 6.87978296e-10 -1.83212708e-47] [ 2.44784277e-26 -6.36835262e-10 -4.17870683e-09] [ 5.51515515e-10 3.18417631e-10 -4.17870683e-09] [-5.51515515e-10 3.18417631e-10 -4.17870683e-09] [ 7.89191488e-26 6.36835262e-10 -4.17870683e-09] [-5.51515515e-10 -3.18417631e-10 -4.17870683e-09] [ 5.51515515e-10 -3.18417631e-10 -4.17870683e-09] [-5.51515515e-10 -3.18417631e-10 4.17870683e-09] [ 7.89191488e-26 6.36835262e-10 4.17870683e-09] [ 5.51515515e-10 -3.18417631e-10 4.17870683e-09] [ 5.51515515e-10 3.18417631e-10 4.17870683e-09] [-7.89191488e-26 -6.36835262e-10 4.17870683e-09] [-5.51515515e-10 3.18417631e-10 4.17870683e-09] [-4.83558013e-25 -2.14431934e-09 -1.19011038e-09] [ 1.85703502e-09 1.07215967e-09 -1.19011038e-09] [-1.85703502e-09 1.07215967e-09 -1.19011038e-09] [ 2.76762860e-25 2.14431934e-09 -1.19011038e-09] [-1.85703502e-09 -1.07215967e-09 -1.19011038e-09] [ 1.85703502e-09 -1.07215967e-09 -1.19011038e-09] [-1.85703502e-09 -1.07215967e-09 1.19011038e-09] [ 2.21814090e-26 2.14431934e-09 1.19011038e-09] [ 1.85703502e-09 -1.07215967e-09 1.19011038e-09] [ 1.85703502e-09 1.07215967e-09 1.19011038e-09] [-2.76762860e-25 -2.14431934e-09 1.19011038e-09] [-1.85703502e-09 1.07215967e-09 1.19011038e-09] [ 1.50050312e-09 -4.13447734e-09 5.73182044e-09] [ 2.83031085e-09 3.36671249e-09 5.73182044e-09] [-4.33081397e-09 7.67764853e-10 5.73182044e-09] [-1.50050312e-09 4.13447734e-09 5.73182044e-09] [-2.83031085e-09 -3.36671249e-09 5.73182044e-09] [ 4.33081397e-09 -7.67764853e-10 5.73182044e-09] [-4.33081397e-09 -7.67764853e-10 -5.73182044e-09] [ 1.50050312e-09 4.13447734e-09 -5.73182044e-09] [ 2.83031085e-09 -3.36671249e-09 -5.73182044e-09] [ 4.33081397e-09 7.67764853e-10 -5.73182044e-09] [-1.50050312e-09 -4.13447734e-09 -5.73182044e-09] [-2.83031085e-09 3.36671249e-09 -5.73182044e-09] [-1.50050312e-09 4.13447734e-09 -5.73182044e-09] [-2.83031085e-09 -3.36671249e-09 -5.73182044e-09] [ 4.33081397e-09 -7.67764853e-10 -5.73182044e-09] [ 1.50050312e-09 -4.13447734e-09 -5.73182044e-09] [ 2.83031085e-09 3.36671249e-09 -5.73182044e-09] [-4.33081397e-09 7.67764853e-10 -5.73182044e-09] [ 4.33081397e-09 7.67764853e-10 5.73182044e-09] [-1.50050312e-09 -4.13447734e-09 5.73182044e-09] [-2.83031085e-09 3.36671249e-09 5.73182044e-09] [-4.33081397e-09 -7.67764853e-10 5.73182044e-09] [ 1.50050312e-09 4.13447734e-09 5.73182044e-09] [ 2.83031085e-09 -3.36671249e-09 5.73182044e-09]] stress = [ 4.12849831e-11 4.12849831e-11 -1.91831014e-11 -7.16822087e-34 -2.06928713e-34 -2.86269070e-27] energy per atom = -3.401579179781994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0