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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 15:35:52 -256.993701 0.9318 BFGS: 1 15:35:53 -257.153311 0.3740 BFGS: 2 15:35:54 -257.200875 0.3771 BFGS: 3 15:35:55 -257.274733 0.3763 BFGS: 4 15:35:55 -257.380280 0.4310 BFGS: 5 15:35:55 -257.476334 0.3784 BFGS: 6 15:35:55 -257.535534 0.2854 BFGS: 7 15:35:55 -257.555878 0.2612 BFGS: 8 15:35:55 -257.565256 0.2478 BFGS: 9 15:35:55 -257.574716 0.2464 BFGS: 10 15:35:55 -257.591287 0.2277 BFGS: 11 15:35:55 -257.611949 0.1899 BFGS: 12 15:35:55 -257.631618 0.1983 BFGS: 13 15:35:56 -257.650804 0.2161 BFGS: 14 15:35:56 -257.668695 0.2073 BFGS: 15 15:35:56 -257.684307 0.1750 BFGS: 16 15:35:57 -257.696563 0.1196 BFGS: 17 15:35:57 -257.703250 0.0724 BFGS: 18 15:35:58 -257.705569 0.0538 BFGS: 19 15:35:58 -257.707177 0.0452 BFGS: 20 15:35:59 -257.707682 0.0293 BFGS: 21 15:36:00 -257.708083 0.0166 BFGS: 22 15:36:00 -257.708279 0.0165 BFGS: 23 15:36:01 -257.708346 0.0118 BFGS: 24 15:36:02 -257.708363 0.0073 BFGS: 25 15:36:02 -257.708373 0.0061 BFGS: 26 15:36:03 -257.708382 0.0057 BFGS: 27 15:36:03 -257.708390 0.0051 BFGS: 28 15:36:04 -257.708398 0.0045 BFGS: 29 15:36:05 -257.708408 0.0042 BFGS: 30 15:36:05 -257.708415 0.0044 BFGS: 31 15:36:06 -257.708419 0.0047 BFGS: 32 15:36:07 -257.708420 0.0048 BFGS: 33 15:36:07 -257.708422 0.0049 BFGS: 34 15:36:07 -257.708425 0.0048 BFGS: 35 15:36:08 -257.708433 0.0047 BFGS: 36 15:36:08 -257.708447 0.0065 BFGS: 37 15:36:09 -257.708469 0.0065 BFGS: 38 15:36:09 -257.708489 0.0057 BFGS: 39 15:36:10 -257.708498 0.0030 BFGS: 40 15:36:10 -257.708501 0.0012 BFGS: 41 15:36:10 -257.708501 0.0009 BFGS: 42 15:36:11 -257.708502 0.0005 BFGS: 43 15:36:11 -257.708502 0.0003 BFGS: 44 15:36:11 -257.708502 0.0004 BFGS: 45 15:36:11 -257.708502 0.0003 BFGS: 46 15:36:12 -257.708502 0.0001 BFGS: 47 15:36:13 -257.708502 0.0000 BFGS: 48 15:36:13 -257.708502 0.0000 BFGS: 49 15:36:14 -257.708502 0.0000 BFGS: 50 15:36:14 -257.708502 0.0000 BFGS: 51 15:36:15 -257.708502 0.0000 BFGS: 52 15:36:15 -257.708502 0.0000 BFGS: 53 15:36:16 -257.708502 0.0000 BFGS: 54 15:36:16 -257.708502 0.0000 BFGS: 55 15:36:16 -257.708502 0.0000 Minimization converged after 55 steps. Maximum force component: 5.226390997413734e-09 eV/Angstrom Maximum stress component: 4.044429772090116e-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 4.28687532e-01] [6.66666663e-01 3.33333337e-01 5.71312468e-01] [3.33333330e-01 6.66666670e-01 5.71447844e-01] [6.66666663e-01 3.33333337e-01 4.28552156e-01] [1.33389335e-01 8.66610665e-01 5.00033229e-01] [1.33389335e-01 2.66778680e-01 5.00033229e-01] [7.33221320e-01 8.66610665e-01 5.00033229e-01] [8.66610659e-01 1.33389341e-01 4.99966771e-01] [2.66778673e-01 1.33389341e-01 4.99966771e-01] [8.66610659e-01 7.33221327e-01 4.99966771e-01] [2.08838480e-01 7.91161520e-01 6.19274425e-01] [2.08838480e-01 4.17676970e-01 6.19274425e-01] [5.82323030e-01 7.91161520e-01 6.19274425e-01] [7.91161513e-01 2.08838487e-01 3.80725575e-01] [4.17676963e-01 2.08838487e-01 3.80725575e-01] [7.91161513e-01 5.82323037e-01 3.80725575e-01] [2.08865748e-01 7.91134252e-01 3.80826615e-01] [2.08865748e-01 4.17731505e-01 3.80826615e-01] [5.82268495e-01 7.91134252e-01 3.80826615e-01] [7.91134246e-01 2.08865754e-01 6.19173385e-01] [4.17731499e-01 2.08865754e-01 6.19173385e-01] [7.91134246e-01 5.82268501e-01 6.19173385e-01] [6.19100600e-01 9.99898821e-01 3.00274721e-01] [1.01179490e-04 6.19201789e-01 3.00274721e-01] [3.80798211e-01 3.80899400e-01 3.00274721e-01] [9.99898814e-01 6.19100606e-01 6.99725279e-01] [6.19201782e-01 1.01186156e-04 6.99725279e-01] [3.80899394e-01 3.80798218e-01 6.99725279e-01] [3.80899394e-01 1.01186156e-04 6.99725279e-01] [9.99898814e-01 3.80798218e-01 6.99725279e-01] [6.19201782e-01 6.19100606e-01 6.99725279e-01] [1.01179490e-04 3.80899400e-01 3.00274721e-01] [3.80798211e-01 9.99898821e-01 3.00274721e-01] [6.19100600e-01 6.19201789e-01 3.00274721e-01] [7.55665619e-01 7.55669864e-01 1.78753519e-01] [2.44330136e-01 9.99995765e-01 1.78753519e-01] [4.23497208e-06 2.44334381e-01 1.78753519e-01] [7.55669857e-01 7.55665625e-01 8.21246481e-01] [9.99995758e-01 2.44330143e-01 8.21246481e-01] [2.44334375e-01 4.24163875e-06 8.21246481e-01] [2.44334375e-01 2.44330143e-01 8.21246481e-01] [7.55669857e-01 4.24163875e-06 8.21246481e-01] [9.99995758e-01 7.55665625e-01 8.21246481e-01] [2.44330136e-01 2.44334381e-01 1.78753519e-01] [4.23497208e-06 7.55669864e-01 1.78753519e-01] [7.55665619e-01 9.99995765e-01 1.78753519e-01] [5.80266276e-01 9.13332416e-01 6.00256694e-02] [8.66675842e-02 6.66933870e-01 6.00256694e-02] [3.33066130e-01 4.19733724e-01 6.00256694e-02] [9.13332409e-01 5.80266283e-01 9.39974331e-01] [6.66933864e-01 8.66675909e-02 9.39974331e-01] [4.19733717e-01 3.33066136e-01 9.39974331e-01] [4.19733717e-01 8.66675909e-02 9.39974331e-01] [9.13332409e-01 3.33066136e-01 9.39974331e-01] [6.66933864e-01 5.80266283e-01 9.39974331e-01] [8.66675842e-02 4.19733724e-01 6.00256694e-02] [3.33066130e-01 9.13332416e-01 6.00256694e-02] [5.80266276e-01 6.66933870e-01 6.00256694e-02]] cellpar = Cell([[10.11865111997821, 2.2370261412947377e-18, 8.334756775900274e-37], [-5.059325559989105, 8.763008921932993, -9.45306004305654e-37], [-2.4770690890708353e-36, -2.1029022608545987e-36, 16.2408070546291]]) forces = [[ 1.99555207e-30 -1.15213253e-30 -1.43300494e-09] [-1.99555207e-30 1.15213253e-30 1.43300494e-09] [-2.66073609e-30 -8.32975076e-47 6.38767372e-10] [ 9.97776035e-31 -2.88033131e-30 -6.38767372e-10] [-1.67090225e-09 9.64695866e-10 6.71201582e-11] [-9.73255715e-26 -1.92939173e-09 6.71201582e-11] [ 1.67090225e-09 9.64695866e-10 6.71201582e-11] [ 1.67090225e-09 -9.64695866e-10 -6.71201582e-11] [-1.67090225e-09 -9.64695866e-10 -6.71201582e-11] [ 1.73340224e-25 1.92939173e-09 -6.71201582e-11] [-1.68256597e-09 9.71429916e-10 -4.40665319e-10] [-2.15702223e-25 -1.94285983e-09 -4.40665319e-10] [ 1.68256597e-09 9.71429916e-10 -4.40665319e-10] [ 1.68256597e-09 -9.71429916e-10 4.40665319e-10] [-1.68256597e-09 -9.71429916e-10 4.40665319e-10] [ 2.15702223e-25 1.94285983e-09 4.40665319e-10] [-1.87228962e-09 1.08096692e-09 -2.35946818e-10] [ 4.53314326e-26 -2.16193384e-09 -2.35946818e-10] [ 1.87228962e-09 1.08096692e-09 -2.35946818e-10] [ 1.87228962e-09 -1.08096692e-09 2.35946818e-10] [-1.87228962e-09 -1.08096692e-09 2.35946818e-10] [-3.06892434e-25 2.16193384e-09 2.35946818e-10] [-2.09120034e-10 4.40080229e-10 -2.02603675e-12] [-2.76560641e-10 -4.01143376e-10 -2.02603675e-12] [ 4.85680675e-10 -3.89368527e-11 -2.02603675e-12] [ 4.85680675e-10 3.89368527e-11 2.02603675e-12] [-2.09120034e-10 -4.40080229e-10 2.02603675e-12] [-2.76560641e-10 4.01143376e-10 2.02603675e-12] [ 2.09120034e-10 -4.40080229e-10 2.02603675e-12] [ 2.76560641e-10 4.01143376e-10 2.02603675e-12] [-4.85680675e-10 3.89368527e-11 2.02603675e-12] [-4.85680675e-10 -3.89368527e-11 -2.02603675e-12] [ 2.09120034e-10 4.40080229e-10 -2.02603675e-12] [ 2.76560641e-10 -4.01143376e-10 -2.02603675e-12] [-1.72149708e-09 -6.75623520e-10 -6.89069468e-10] [ 1.44585567e-09 -1.15304844e-09 -6.89069468e-10] [ 2.75641406e-10 1.82867196e-09 -6.89069468e-10] [ 2.75641406e-10 -1.82867196e-09 6.89069468e-10] [-1.72149708e-09 6.75623520e-10 6.89069468e-10] [ 1.44585567e-09 1.15304844e-09 6.89069468e-10] [ 1.72149708e-09 6.75623520e-10 6.89069468e-10] [-1.44585567e-09 1.15304844e-09 6.89069468e-10] [-2.75641406e-10 -1.82867196e-09 6.89069468e-10] [-2.75641406e-10 1.82867196e-09 -6.89069468e-10] [ 1.72149708e-09 -6.75623520e-10 -6.89069468e-10] [-1.44585567e-09 -1.15304844e-09 -6.89069468e-10] [ 3.64440603e-09 3.93081770e-09 -3.11060773e-09] [-5.22639100e-09 1.19073936e-09 -3.11060773e-09] [ 1.58198497e-09 -5.12155705e-09 -3.11060773e-09] [ 1.58198497e-09 5.12155705e-09 3.11060773e-09] [ 3.64440603e-09 -3.93081770e-09 3.11060773e-09] [-5.22639100e-09 -1.19073936e-09 3.11060773e-09] [-3.64440603e-09 -3.93081770e-09 3.11060773e-09] [ 5.22639100e-09 -1.19073936e-09 3.11060773e-09] [-1.58198497e-09 5.12155705e-09 3.11060773e-09] [-1.58198497e-09 -5.12155705e-09 -3.11060773e-09] [-3.64440603e-09 3.93081770e-09 -3.11060773e-09] [ 5.22639100e-09 1.19073936e-09 -3.11060773e-09]] stress = [ 1.91456309e-11 1.91456309e-11 4.04442977e-11 1.84764409e-33 -3.20021345e-33 1.42751877e-27] energy per atom = -4.443250033106484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0