element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 18:37:17 -308.938575 0.324573 BFGS: 1 18:39:20 -308.962839 0.281579 BFGS: 2 18:40:43 -309.033516 0.182684 BFGS: 3 18:42:10 -309.039062 0.184010 BFGS: 4 18:43:43 -309.077779 0.205575 BFGS: 5 18:45:21 -309.083291 0.209590 BFGS: 6 18:46:42 -309.105248 0.226441 BFGS: 7 18:48:37 -309.111770 0.230801 BFGS: 8 18:50:52 -309.116549 0.230248 BFGS: 9 18:52:52 -309.124996 0.224883 BFGS: 10 18:54:23 -309.134496 0.214190 BFGS: 11 18:55:41 -309.142556 0.200693 BFGS: 12 18:57:11 -309.147107 0.190026 BFGS: 13 18:58:15 -309.150381 0.181689 BFGS: 14 18:59:19 -309.155266 0.169167 BFGS: 15 19:00:16 -309.161773 0.153148 BFGS: 16 19:01:36 -309.168193 0.139010 BFGS: 17 19:03:23 -309.174646 0.126198 BFGS: 18 19:05:04 -309.181047 0.114258 BFGS: 19 19:06:54 -309.187346 0.102875 BFGS: 20 19:09:32 -309.193524 0.094954 BFGS: 21 19:12:03 -309.199564 0.095289 BFGS: 22 19:13:56 -309.205438 0.093996 BFGS: 23 19:14:17 -309.211105 0.091123 BFGS: 24 19:14:31 -309.216514 0.086729 BFGS: 25 19:14:47 -309.221603 0.082464 BFGS: 26 19:15:06 -309.226309 0.080737 BFGS: 27 19:15:25 -309.230560 0.083123 BFGS: 28 19:15:48 -309.234285 0.085352 BFGS: 29 19:16:05 -309.237411 0.087191 BFGS: 30 19:16:22 -309.239869 0.088505 BFGS: 31 19:16:38 -309.241622 0.088942 BFGS: 32 19:16:53 -309.242562 0.087850 BFGS: 33 19:17:06 -309.243719 0.084883 BFGS: 34 19:17:23 -309.245287 0.079104 BFGS: 35 19:17:40 -309.246570 0.073680 BFGS: 36 19:17:53 -309.247803 0.069322 BFGS: 37 19:18:09 -309.249440 0.065167 BFGS: 38 19:18:24 -309.252016 0.059826 BFGS: 39 19:18:40 -309.254880 0.059307 BFGS: 40 19:18:56 -309.257367 0.064275 BFGS: 41 19:19:15 -309.259869 0.060279 BFGS: 42 19:19:31 -309.262343 0.043563 BFGS: 43 19:19:49 -309.263483 0.046203 BFGS: 44 19:20:05 -309.264512 0.052124 BFGS: 45 19:20:21 -309.265203 0.048911 BFGS: 46 19:20:37 -309.265935 0.039908 BFGS: 47 19:20:53 -309.266883 0.030086 BFGS: 48 19:21:09 -309.267840 0.016588 BFGS: 49 19:21:24 -309.268329 0.010460 BFGS: 50 19:21:39 -309.268435 0.006615 BFGS: 51 19:21:55 -309.268453 0.005699 BFGS: 52 19:22:15 -309.268466 0.005658 BFGS: 53 19:22:40 -309.268480 0.004272 BFGS: 54 19:23:18 -309.268488 0.002904 BFGS: 55 19:23:54 -309.268492 0.002842 BFGS: 56 19:24:16 -309.268496 0.002306 BFGS: 57 19:24:33 -309.268501 0.002920 BFGS: 58 19:24:50 -309.268508 0.003285 BFGS: 59 19:25:06 -309.268513 0.002914 BFGS: 60 19:25:23 -309.268516 0.001919 BFGS: 61 19:25:59 -309.268519 0.001598 BFGS: 62 19:26:28 -309.268520 0.001402 BFGS: 63 19:26:56 -309.268521 0.000799 BFGS: 64 19:27:24 -309.268521 0.000537 BFGS: 65 19:27:42 -309.268521 0.000259 BFGS: 66 19:27:56 -309.268521 0.000118 BFGS: 67 19:28:09 -309.268521 0.000147 BFGS: 68 19:28:22 -309.268521 0.000124 BFGS: 69 19:28:36 -309.268521 0.000064 BFGS: 70 19:28:48 -309.268521 0.000025 BFGS: 71 19:29:03 -309.268521 0.000027 BFGS: 72 19:29:21 -309.268521 0.000024 BFGS: 73 19:29:39 -309.268521 0.000016 BFGS: 74 19:29:57 -309.268521 0.000012 BFGS: 75 19:30:15 -309.268521 0.000010 BFGS: 76 19:30:34 -309.268521 0.000010 BFGS: 77 19:30:53 -309.268521 0.000007 BFGS: 78 19:31:12 -309.268521 0.000005 BFGS: 79 19:31:31 -309.268521 0.000003 BFGS: 80 19:31:56 -309.268521 0.000002 BFGS: 81 19:32:21 -309.268521 0.000002 BFGS: 82 19:32:40 -309.268521 0.000001 BFGS: 83 19:33:00 -309.268521 0.000001 BFGS: 84 19:33:20 -309.268521 0.000000 BFGS: 85 19:33:38 -309.268521 0.000000 BFGS: 86 19:33:58 -309.268521 0.000000 BFGS: 87 19:34:17 -309.268521 0.000000 BFGS: 88 19:34:35 -309.268521 0.000000 BFGS: 89 19:34:51 -309.268521 0.000000 BFGS: 90 19:35:06 -309.268521 0.000000 BFGS: 91 19:35:21 -309.268521 0.000000 BFGS: 92 19:35:38 -309.268521 0.000000 BFGS: 93 19:35:54 -309.268521 0.000000 BFGS: 94 19:36:12 -309.268521 0.000000 BFGS: 95 19:36:26 -309.268521 0.000000 BFGS: 96 19:36:40 -309.268521 0.000000 BFGS: 97 19:36:55 -309.268521 0.000000 BFGS: 98 19:37:09 -309.268521 0.000000 BFGS: 99 19:37:23 -309.268521 0.000000 BFGS: 100 19:37:38 -309.268521 0.000000 BFGS: 101 19:37:53 -309.268521 0.000000 BFGS: 102 19:38:11 -309.268521 0.000000 BFGS: 103 19:38:31 -309.268521 0.000000 Minimization converged after 103 steps. Maximum force component: 8.826840377541832e-09 eV/Angstrom Maximum stress component: 1.3989672345674336e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.25209210e-01] [6.66666663e-01 3.33333337e-01 5.74790790e-01] [3.33333330e-01 6.66666670e-01 5.74442038e-01] [6.66666663e-01 3.33333337e-01 4.25557962e-01] [1.32481301e-01 8.67518699e-01 4.99847214e-01] [1.32481301e-01 2.64962613e-01 4.99847214e-01] [7.35037387e-01 8.67518699e-01 4.99847214e-01] [8.67518692e-01 1.32481308e-01 5.00152786e-01] [2.64962606e-01 1.32481308e-01 5.00152786e-01] [8.67518692e-01 7.35037394e-01 5.00152786e-01] [2.08116306e-01 7.91883694e-01 6.24704729e-01] [2.08116306e-01 4.16232622e-01 6.24704729e-01] [5.83767378e-01 7.91883694e-01 6.24704729e-01] [7.91883687e-01 2.08116313e-01 3.75295271e-01] [4.16232616e-01 2.08116313e-01 3.75295271e-01] [7.91883687e-01 5.83767384e-01 3.75295271e-01] [2.08679059e-01 7.91320941e-01 3.75213574e-01] [2.08679059e-01 4.17358128e-01 3.75213574e-01] [5.82641872e-01 7.91320941e-01 3.75213574e-01] [7.91320934e-01 2.08679066e-01 6.24786426e-01] [4.17358121e-01 2.08679066e-01 6.24786426e-01] [7.91320934e-01 5.82641879e-01 6.24786426e-01] [6.21438595e-01 3.82990025e-04 2.91872276e-01] [9.99617010e-01 6.21055615e-01 2.91872276e-01] [3.78944385e-01 3.78561405e-01 2.91872276e-01] [3.82983358e-04 6.21438602e-01 7.08127724e-01] [6.21055609e-01 9.99617017e-01 7.08127724e-01] [3.78561398e-01 3.78944391e-01 7.08127724e-01] [3.78561398e-01 9.99617017e-01 7.08127724e-01] [3.82983358e-04 3.78944391e-01 7.08127724e-01] [6.21055609e-01 6.21438602e-01 7.08127724e-01] [9.99617010e-01 3.78561405e-01 2.91872276e-01] [3.78944385e-01 3.82990025e-04 2.91872276e-01] [6.21438595e-01 6.21055615e-01 2.91872276e-01] [7.56632692e-01 7.60080096e-01 1.67863540e-01] [2.39919904e-01 9.96552606e-01 1.67863540e-01] [3.44739410e-03 2.43367308e-01 1.67863540e-01] [7.60080089e-01 7.56632699e-01 8.32136460e-01] [9.96552599e-01 2.39919911e-01 8.32136460e-01] [2.43367301e-01 3.44740077e-03 8.32136460e-01] [2.43367301e-01 2.39919911e-01 8.32136460e-01] [7.60080089e-01 3.44740077e-03 8.32136460e-01] [9.96552599e-01 7.56632699e-01 8.32136460e-01] [2.39919904e-01 2.43367308e-01 1.67863540e-01] [3.44739410e-03 7.60080096e-01 1.67863540e-01] [7.56632692e-01 9.96552606e-01 1.67863540e-01] [5.74452564e-01 9.07922420e-01 5.53937632e-02] [9.20775804e-02 6.66530154e-01 5.53937632e-02] [3.33469846e-01 4.25547436e-01 5.53937632e-02] [9.07922413e-01 5.74452570e-01 9.44606237e-01] [6.66530147e-01 9.20775871e-02 9.44606237e-01] [4.25547430e-01 3.33469853e-01 9.44606237e-01] [4.25547430e-01 9.20775871e-02 9.44606237e-01] [9.07922413e-01 3.33469853e-01 9.44606237e-01] [6.66530147e-01 5.74452570e-01 9.44606237e-01] [9.20775804e-02 4.25547436e-01 5.53937632e-02] [3.33469846e-01 9.07922420e-01 5.53937632e-02] [5.74452564e-01 6.66530154e-01 5.53937632e-02]] cellpar = Cell([[10.092031680565485, -9.010769659174662e-18, 9.737481015416286e-38], [-5.046015840282743, 8.73995581116708, -2.1465161371134248e-38], [-5.774496785947468e-37, -1.4654722083933578e-36, 15.7298619121218]]) forces = [[-2.32201936e-30 1.14910158e-30 -8.82684038e-09] [ 2.32201936e-30 -5.74550788e-31 8.82684038e-09] [ 4.14646315e-31 -3.59094242e-31 5.35729503e-09] [-3.31717052e-31 4.99408440e-46 -5.35729503e-09] [ 2.29266691e-09 -1.32367186e-09 -3.35550005e-10] [-1.57673431e-25 2.64734372e-09 -3.35550005e-10] [-2.29266691e-09 -1.32367186e-09 -3.35550005e-10] [-2.29266691e-09 1.32367186e-09 3.35550005e-10] [ 2.29266691e-09 1.32367186e-09 3.35550005e-10] [-1.03199473e-25 -2.64734372e-09 3.35550005e-10] [-3.97177945e-09 2.29310794e-09 2.40701233e-09] [-8.78213257e-26 -4.58621587e-09 2.40701233e-09] [ 3.97177945e-09 2.29310794e-09 2.40701233e-09] [ 3.97177945e-09 -2.29310794e-09 -2.40701233e-09] [-3.97177945e-09 -2.29310794e-09 -2.40701233e-09] [ 1.95976829e-25 4.58621587e-09 -2.40701233e-09] [-1.32208131e-09 7.63304002e-10 5.42437307e-10] [-9.70356474e-26 -1.52660800e-09 5.42437307e-10] [ 1.32208131e-09 7.63304002e-10 5.42437307e-10] [ 1.32208131e-09 -7.63304002e-10 -5.42437307e-10] [-1.32208131e-09 -7.63304002e-10 -5.42437307e-10] [ 9.70356474e-26 1.52660800e-09 -5.42437307e-10] [ 3.27406824e-09 1.01312234e-09 -3.44656432e-10] [-2.51442381e-09 2.32886510e-09 -3.44656432e-10] [-7.59644437e-10 -3.34198744e-09 -3.44656432e-10] [-7.59644437e-10 3.34198744e-09 3.44656432e-10] [ 3.27406824e-09 -1.01312234e-09 3.44656432e-10] [-2.51442381e-09 -2.32886510e-09 3.44656432e-10] [-3.27406824e-09 -1.01312234e-09 3.44656432e-10] [ 2.51442381e-09 -2.32886510e-09 3.44656432e-10] [ 7.59644437e-10 3.34198744e-09 3.44656432e-10] [ 7.59644437e-10 -3.34198744e-09 -3.44656432e-10] [-3.27406824e-09 1.01312234e-09 -3.44656432e-10] [ 2.51442381e-09 2.32886510e-09 -3.44656432e-10] [ 4.99444425e-10 -8.68586938e-10 2.86562086e-09] [ 5.02496141e-10 8.66825029e-10 2.86562086e-09] [-1.00194057e-09 1.76190924e-12 2.86562086e-09] [-1.00194057e-09 -1.76190924e-12 -2.86562086e-09] [ 4.99444425e-10 8.68586938e-10 -2.86562086e-09] [ 5.02496141e-10 -8.66825029e-10 -2.86562086e-09] [-4.99444425e-10 8.68586938e-10 -2.86562086e-09] [-5.02496141e-10 -8.66825029e-10 -2.86562086e-09] [ 1.00194057e-09 -1.76190924e-12 -2.86562086e-09] [ 1.00194057e-09 1.76190924e-12 2.86562086e-09] [-4.99444425e-10 -8.68586938e-10 2.86562086e-09] [-5.02496141e-10 8.66825029e-10 2.86562086e-09] [-2.76121768e-12 -3.78333219e-09 1.13276996e-09] [ 3.27784239e-09 1.88927481e-09 1.13276996e-09] [-3.27508117e-09 1.89405738e-09 1.13276996e-09] [-3.27508117e-09 -1.89405738e-09 -1.13276996e-09] [-2.76121768e-12 3.78333219e-09 -1.13276996e-09] [ 3.27784239e-09 -1.88927481e-09 -1.13276996e-09] [ 2.76121768e-12 3.78333219e-09 -1.13276996e-09] [-3.27784239e-09 -1.88927481e-09 -1.13276996e-09] [ 3.27508117e-09 -1.89405738e-09 -1.13276996e-09] [ 3.27508117e-09 1.89405738e-09 1.13276996e-09] [ 2.76121768e-12 -3.78333219e-09 1.13276996e-09] [-3.27784239e-09 1.88927481e-09 1.13276996e-09]] stress = [ 1.31981191e-11 1.31981191e-11 1.39896723e-11 -4.78172990e-33 -1.65643983e-33 2.98141436e-27] energy per atom = -3.2320748938997133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0