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: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_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 15:35:53 -247.405291 0.5687 BFGS: 1 15:35:53 -247.444974 0.5673 BFGS: 2 15:35:54 -247.580040 0.5521 BFGS: 3 15:35:54 -247.636236 0.5363 BFGS: 4 15:35:55 -247.703402 0.5207 BFGS: 5 15:35:55 -247.776775 0.5114 BFGS: 6 15:35:56 -247.854521 0.5005 BFGS: 7 15:35:56 -247.933148 0.4864 BFGS: 8 15:35:56 -248.010160 0.4693 BFGS: 9 15:35:56 -248.083376 0.4553 BFGS: 10 15:35:56 -248.149046 0.4345 BFGS: 11 15:35:56 -248.209598 0.4122 BFGS: 12 15:35:56 -248.264214 0.3880 BFGS: 13 15:35:57 -248.312486 0.3622 BFGS: 14 15:35:58 -248.354432 0.3350 BFGS: 15 15:35:58 -248.390367 0.3060 BFGS: 16 15:35:59 -248.420741 0.2757 BFGS: 17 15:35:59 -248.446428 0.2456 BFGS: 18 15:36:00 -248.468323 0.2143 BFGS: 19 15:36:00 -248.487970 0.1812 BFGS: 20 15:36:01 -248.507557 0.1515 BFGS: 21 15:36:01 -248.528142 0.1446 BFGS: 22 15:36:01 -248.552173 0.1419 BFGS: 23 15:36:01 -248.581481 0.1391 BFGS: 24 15:36:01 -248.601844 0.1290 BFGS: 25 15:36:02 -248.621002 0.1222 BFGS: 26 15:36:02 -248.631638 0.1122 BFGS: 27 15:36:02 -248.639878 0.0836 BFGS: 28 15:36:02 -248.647053 0.0664 BFGS: 29 15:36:03 -248.649635 0.0497 BFGS: 30 15:36:03 -248.650836 0.0338 BFGS: 31 15:36:03 -248.651509 0.0204 BFGS: 32 15:36:03 -248.652002 0.0174 BFGS: 33 15:36:03 -248.652306 0.0116 BFGS: 34 15:36:03 -248.652396 0.0108 BFGS: 35 15:36:03 -248.652486 0.0090 BFGS: 36 15:36:04 -248.652534 0.0087 BFGS: 37 15:36:04 -248.652572 0.0073 BFGS: 38 15:36:04 -248.652596 0.0072 BFGS: 39 15:36:04 -248.652605 0.0073 BFGS: 40 15:36:04 -248.652618 0.0073 BFGS: 41 15:36:04 -248.652627 0.0069 BFGS: 42 15:36:04 -248.652636 0.0064 BFGS: 43 15:36:04 -248.652645 0.0061 BFGS: 44 15:36:04 -248.652657 0.0060 BFGS: 45 15:36:04 -248.652673 0.0062 BFGS: 46 15:36:04 -248.652690 0.0067 BFGS: 47 15:36:05 -248.652704 0.0072 BFGS: 48 15:36:05 -248.652716 0.0074 BFGS: 49 15:36:05 -248.652728 0.0071 BFGS: 50 15:36:05 -248.652740 0.0064 BFGS: 51 15:36:05 -248.652752 0.0056 BFGS: 52 15:36:05 -248.652767 0.0060 BFGS: 53 15:36:05 -248.652787 0.0066 BFGS: 54 15:36:05 -248.652816 0.0066 BFGS: 55 15:36:05 -248.652857 0.0073 BFGS: 56 15:36:06 -248.652913 0.0095 BFGS: 57 15:36:06 -248.652978 0.0090 BFGS: 58 15:36:06 -248.653035 0.0056 BFGS: 59 15:36:06 -248.653068 0.0055 BFGS: 60 15:36:06 -248.653087 0.0049 BFGS: 61 15:36:07 -248.653099 0.0046 BFGS: 62 15:36:07 -248.653112 0.0045 BFGS: 63 15:36:07 -248.653124 0.0059 BFGS: 64 15:36:07 -248.653139 0.0066 BFGS: 65 15:36:07 -248.653163 0.0063 BFGS: 66 15:36:07 -248.653193 0.0063 BFGS: 67 15:36:07 -248.653220 0.0042 BFGS: 68 15:36:07 -248.653237 0.0023 BFGS: 69 15:36:08 -248.653243 0.0010 BFGS: 70 15:36:08 -248.653243 0.0008 BFGS: 71 15:36:08 -248.653244 0.0003 BFGS: 72 15:36:08 -248.653244 0.0002 BFGS: 73 15:36:08 -248.653244 0.0001 BFGS: 74 15:36:08 -248.653244 0.0001 BFGS: 75 15:36:08 -248.653244 0.0000 BFGS: 76 15:36:08 -248.653244 0.0000 BFGS: 77 15:36:09 -248.653244 0.0000 BFGS: 78 15:36:09 -248.653244 0.0000 BFGS: 79 15:36:09 -248.653244 0.0000 BFGS: 80 15:36:09 -248.653244 0.0000 BFGS: 81 15:36:09 -248.653244 0.0000 BFGS: 82 15:36:09 -248.653244 0.0000 BFGS: 83 15:36:09 -248.653244 0.0000 BFGS: 84 15:36:09 -248.653244 0.0000 BFGS: 85 15:36:09 -248.653244 0.0000 BFGS: 86 15:36:09 -248.653244 0.0000 BFGS: 87 15:36:09 -248.653244 0.0000 BFGS: 88 15:36:09 -248.653244 0.0000 Minimization converged after 88 steps. Maximum force component: 7.72726122376769e-09 eV/Angstrom Maximum stress component: 3.427518319054775e-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 4.28315501e-01] [6.66666663e-01 3.33333337e-01 5.71684499e-01] [3.33333330e-01 6.66666670e-01 5.74653423e-01] [6.66666663e-01 3.33333337e-01 4.25346577e-01] [1.34804940e-01 8.65195060e-01 5.00620809e-01] [1.34804940e-01 2.69609889e-01 5.00620809e-01] [7.30390111e-01 8.65195060e-01 5.00620809e-01] [8.65195054e-01 1.34804946e-01 4.99379191e-01] [2.69609883e-01 1.34804946e-01 4.99379191e-01] [8.65195054e-01 7.30390117e-01 4.99379191e-01] [2.06710992e-01 7.93289008e-01 6.26095744e-01] [2.06710992e-01 4.13421994e-01 6.26095744e-01] [5.86578006e-01 7.93289008e-01 6.26095744e-01] [7.93289001e-01 2.06710999e-01 3.73904256e-01] [4.13421988e-01 2.06710999e-01 3.73904256e-01] [7.93289001e-01 5.86578012e-01 3.73904256e-01] [2.07153197e-01 7.92846803e-01 3.75414358e-01] [2.07153197e-01 4.14306403e-01 3.75414358e-01] [5.85693597e-01 7.92846803e-01 3.75414358e-01] [7.92846797e-01 2.07153203e-01 6.24585642e-01] [4.14306397e-01 2.07153203e-01 6.24585642e-01] [7.92846797e-01 5.85693603e-01 6.24585642e-01] [6.18759108e-01 9.98245171e-01 2.89123966e-01] [1.75482928e-03 6.20513947e-01 2.89123966e-01] [3.79486053e-01 3.81240892e-01 2.89123966e-01] [9.98245164e-01 6.18759115e-01 7.10876034e-01] [6.20513941e-01 1.75483595e-03 7.10876034e-01] [3.81240885e-01 3.79486059e-01 7.10876034e-01] [3.81240885e-01 1.75483595e-03 7.10876034e-01] [9.98245164e-01 3.79486059e-01 7.10876034e-01] [6.20513941e-01 6.18759115e-01 7.10876034e-01] [1.75482928e-03 3.81240892e-01 2.89123966e-01] [3.79486053e-01 9.98245171e-01 2.89123966e-01] [6.18759108e-01 6.20513947e-01 2.89123966e-01] [7.59168174e-01 7.58297506e-01 1.68923115e-01] [2.41702494e-01 8.70677899e-04 1.68923115e-01] [9.99129322e-01 2.40831826e-01 1.68923115e-01] [7.58297499e-01 7.59168181e-01 8.31076885e-01] [8.70671232e-04 2.41702501e-01 8.31076885e-01] [2.40831819e-01 9.99129329e-01 8.31076885e-01] [2.40831819e-01 2.41702501e-01 8.31076885e-01] [7.58297499e-01 9.99129329e-01 8.31076885e-01] [8.70671232e-04 7.59168181e-01 8.31076885e-01] [2.41702494e-01 2.40831826e-01 1.68923115e-01] [9.99129322e-01 7.58297506e-01 1.68923115e-01] [7.59168174e-01 8.70677899e-04 1.68923115e-01] [5.76229846e-01 9.09176369e-01 5.67517459e-02] [9.08236312e-02 6.67053487e-01 5.67517459e-02] [3.32946513e-01 4.23770154e-01 5.67517459e-02] [9.09176362e-01 5.76229853e-01 9.43248254e-01] [6.67053481e-01 9.08236378e-02 9.43248254e-01] [4.23770147e-01 3.32946519e-01 9.43248254e-01] [4.23770147e-01 9.08236378e-02 9.43248254e-01] [9.09176362e-01 3.32946519e-01 9.43248254e-01] [6.67053481e-01 5.76229853e-01 9.43248254e-01] [9.08236312e-02 4.23770154e-01 5.67517459e-02] [3.32946513e-01 9.09176369e-01 5.67517459e-02] [5.76229846e-01 6.67053487e-01 5.67517459e-02]] cellpar = Cell([[9.810432473116569, -1.2911236723712497e-17, 1.171081070685182e-37], [-4.905216236558284, 8.496083743830754, 1.995009655020045e-37], [1.8939842201425275e-36, 2.7597029980363372e-36, 15.836208956037405]]) forces = [[-4.77118722e-46 -6.95204296e-46 -3.98934252e-09] [-8.06152775e-32 6.95310392e-46 3.98934252e-09] [ 6.66080133e-46 9.70537833e-46 5.56930943e-09] [ 1.61230555e-31 -9.70750024e-46 -5.56930943e-09] [-1.18485263e-10 6.84074984e-11 -2.02937562e-09] [ 3.22836881e-27 -1.36814997e-10 -2.02937562e-09] [ 1.18485263e-10 6.84074984e-11 -2.02937562e-09] [ 1.18485263e-10 -6.84074984e-11 2.02937562e-09] [-1.18485263e-10 -6.84074984e-11 2.02937562e-09] [ 1.26212397e-26 1.36814997e-10 2.02937562e-09] [ 2.47077963e-09 -1.42650529e-09 9.44369518e-10] [ 6.38442424e-26 2.85301057e-09 9.44369518e-10] [-2.47077963e-09 -1.42650529e-09 9.44369518e-10] [-2.47077963e-09 1.42650529e-09 -9.44369518e-10] [ 2.47077963e-09 1.42650529e-09 -9.44369518e-10] [-6.38442424e-26 -2.85301057e-09 -9.44369518e-10] [-1.56810040e-10 9.05343190e-11 2.99007700e-09] [ 3.07696865e-26 -1.81068638e-10 2.99007700e-09] [ 1.56810040e-10 9.05343190e-11 2.99007700e-09] [ 1.56810040e-10 -9.05343190e-11 -2.99007700e-09] [-1.56810040e-10 -9.05343190e-11 -2.99007700e-09] [-3.07696865e-26 1.81068638e-10 -2.99007700e-09] [-4.29591200e-09 1.30564801e-09 2.40975973e-10] [ 1.01723165e-09 -4.37319293e-09 2.40975973e-10] [ 3.27868034e-09 3.06754492e-09 2.40975973e-10] [ 3.27868034e-09 -3.06754492e-09 -2.40975973e-10] [-4.29591200e-09 -1.30564801e-09 -2.40975973e-10] [ 1.01723165e-09 4.37319293e-09 -2.40975973e-10] [ 4.29591200e-09 -1.30564801e-09 -2.40975973e-10] [-1.01723165e-09 4.37319293e-09 -2.40975973e-10] [-3.27868034e-09 -3.06754492e-09 -2.40975973e-10] [-3.27868034e-09 3.06754492e-09 2.40975973e-10] [ 4.29591200e-09 1.30564801e-09 2.40975973e-10] [-1.01723165e-09 -4.37319293e-09 2.40975973e-10] [-7.52848962e-09 2.41479592e-09 -1.36516013e-09] [ 1.67297019e-09 -7.72726122e-09 -1.36516013e-09] [ 5.85551942e-09 5.31246530e-09 -1.36516013e-09] [ 5.85551942e-09 -5.31246530e-09 1.36516013e-09] [-7.52848962e-09 -2.41479592e-09 1.36516013e-09] [ 1.67297019e-09 7.72726122e-09 1.36516013e-09] [ 7.52848962e-09 -2.41479592e-09 1.36516013e-09] [-1.67297019e-09 7.72726122e-09 1.36516013e-09] [-5.85551942e-09 -5.31246530e-09 1.36516013e-09] [-5.85551942e-09 5.31246530e-09 -1.36516013e-09] [ 7.52848962e-09 2.41479592e-09 -1.36516013e-09] [-1.67297019e-09 -7.72726122e-09 -1.36516013e-09] [-1.75363870e-10 3.26958228e-09 -2.60436020e-10] [-2.74385938e-09 -1.78666070e-09 -2.60436020e-10] [ 2.91922325e-09 -1.48292157e-09 -2.60436020e-10] [ 2.91922325e-09 1.48292157e-09 2.60436020e-10] [-1.75363870e-10 -3.26958228e-09 2.60436020e-10] [-2.74385938e-09 1.78666070e-09 2.60436020e-10] [ 1.75363870e-10 -3.26958228e-09 2.60436020e-10] [ 2.74385938e-09 1.78666070e-09 2.60436020e-10] [-2.91922325e-09 1.48292157e-09 2.60436020e-10] [-2.91922325e-09 -1.48292157e-09 -2.60436020e-10] [ 1.75363870e-10 3.26958228e-09 -2.60436020e-10] [ 2.74385938e-09 -1.78666070e-09 -2.60436020e-10]] stress = [-8.50874321e-12 -8.50874321e-12 -3.42751832e-11 1.95438073e-33 3.38508671e-33 2.24342603e-28] energy per atom = -4.287124894829781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0