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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== 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 10:52:03 -256.993701 0.931805 BFGS: 1 10:52:04 -257.153311 0.374018 BFGS: 2 10:52:04 -257.200875 0.377088 BFGS: 3 10:52:05 -257.274733 0.376346 BFGS: 4 10:52:05 -257.380280 0.431024 BFGS: 5 10:52:05 -257.476334 0.378355 BFGS: 6 10:52:06 -257.535534 0.285359 BFGS: 7 10:52:06 -257.555878 0.261218 BFGS: 8 10:52:07 -257.565256 0.247817 BFGS: 9 10:52:07 -257.574716 0.246393 BFGS: 10 10:52:08 -257.591287 0.227651 BFGS: 11 10:52:09 -257.611949 0.189935 BFGS: 12 10:52:09 -257.631618 0.198319 BFGS: 13 10:52:10 -257.650804 0.216115 BFGS: 14 10:52:10 -257.668695 0.207252 BFGS: 15 10:52:11 -257.684307 0.175041 BFGS: 16 10:52:12 -257.696563 0.119596 BFGS: 17 10:52:12 -257.703250 0.072381 BFGS: 18 10:52:13 -257.705569 0.053762 BFGS: 19 10:52:14 -257.707177 0.045244 BFGS: 20 10:52:14 -257.707682 0.029326 BFGS: 21 10:52:15 -257.708083 0.016635 BFGS: 22 10:52:16 -257.708279 0.016466 BFGS: 23 10:52:16 -257.708346 0.011780 BFGS: 24 10:52:17 -257.708363 0.007282 BFGS: 25 10:52:18 -257.708373 0.006080 BFGS: 26 10:52:18 -257.708382 0.005664 BFGS: 27 10:52:19 -257.708390 0.005079 BFGS: 28 10:52:19 -257.708398 0.004537 BFGS: 29 10:52:20 -257.708408 0.004247 BFGS: 30 10:52:21 -257.708415 0.004379 BFGS: 31 10:52:21 -257.708419 0.004682 BFGS: 32 10:52:22 -257.708420 0.004843 BFGS: 33 10:52:22 -257.708422 0.004903 BFGS: 34 10:52:23 -257.708425 0.004846 BFGS: 35 10:52:24 -257.708433 0.004707 BFGS: 36 10:52:25 -257.708447 0.006473 BFGS: 37 10:52:25 -257.708469 0.006501 BFGS: 38 10:52:26 -257.708489 0.005686 BFGS: 39 10:52:27 -257.708498 0.003009 BFGS: 40 10:52:28 -257.708501 0.001230 BFGS: 41 10:52:28 -257.708501 0.000947 BFGS: 42 10:52:29 -257.708502 0.000479 BFGS: 43 10:52:30 -257.708502 0.000343 BFGS: 44 10:52:30 -257.708502 0.000374 BFGS: 45 10:52:31 -257.708502 0.000274 BFGS: 46 10:52:32 -257.708502 0.000097 BFGS: 47 10:52:32 -257.708502 0.000013 BFGS: 48 10:52:33 -257.708502 0.000002 BFGS: 49 10:52:34 -257.708502 0.000001 BFGS: 50 10:52:35 -257.708502 0.000000 BFGS: 51 10:52:36 -257.708502 0.000000 BFGS: 52 10:52:36 -257.708502 0.000000 BFGS: 53 10:52:37 -257.708502 0.000000 BFGS: 54 10:52:38 -257.708502 0.000000 BFGS: 55 10:52:38 -257.708502 0.000000 Minimization converged after 55 steps. Maximum force component: 5.2263646561911114e-09 eV/Angstrom Maximum stress component: 4.044407934295472e-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([[10.118651119978212, -5.996003553396219e-18, 2.071248965526053e-36], [-5.059325559989106, 8.76300892193299, 3.770140747145484e-37], [-3.813389840522199e-36, 7.614986755043668e-37, 16.2408070546291]]) forces = [[-4.32369615e-30 -5.76066263e-31 -1.43294249e-09] [ 1.33036805e-30 -2.30426505e-30 1.43294249e-09] [-3.99110414e-30 3.23145254e-47 6.38746167e-10] [ 1.33036805e-30 -2.30426505e-30 -6.38746167e-10] [-1.67087726e-09 9.64681436e-10 6.70645432e-11] [-1.01182466e-25 -1.92936287e-09 6.70645432e-11] [ 1.67087726e-09 9.64681436e-10 6.70645432e-11] [ 1.67087726e-09 -9.64681436e-10 -6.70645432e-11] [-1.67087726e-09 -9.64681436e-10 -6.70645432e-11] [ 4.64166182e-26 1.92936287e-09 -6.70645432e-11] [-1.68254922e-09 9.71420246e-10 -4.40678309e-10] [-6.09855844e-26 -1.94284049e-09 -4.40678309e-10] [ 1.68254922e-09 9.71420246e-10 -4.40678309e-10] [ 1.68254922e-09 -9.71420246e-10 4.40678309e-10] [-1.68254922e-09 -9.71420246e-10 4.40678309e-10] [ 6.09855844e-26 1.94284049e-09 4.40678309e-10] [-1.87233012e-09 1.08099030e-09 -2.35953127e-10] [-6.51797264e-26 -2.16198060e-09 -2.35953127e-10] [ 1.87233012e-09 1.08099030e-09 -2.35953127e-10] [ 1.87233012e-09 -1.08099030e-09 2.35953127e-10] [-1.87233012e-09 -1.08099030e-09 2.35953127e-10] [ 6.51797264e-26 2.16198060e-09 2.35953127e-10] [-2.09110661e-10 4.40057000e-10 -2.04055754e-12] [-2.76545210e-10 -4.01123645e-10 -2.04055754e-12] [ 4.85655871e-10 -3.89333549e-11 -2.04055754e-12] [ 4.85655871e-10 3.89333549e-11 2.04055754e-12] [-2.09110661e-10 -4.40057000e-10 2.04055754e-12] [-2.76545210e-10 4.01123645e-10 2.04055754e-12] [ 2.09110661e-10 -4.40057000e-10 2.04055754e-12] [ 2.76545210e-10 4.01123645e-10 2.04055754e-12] [-4.85655871e-10 3.89333549e-11 2.04055754e-12] [-4.85655871e-10 -3.89333549e-11 -2.04055754e-12] [ 2.09110661e-10 4.40057000e-10 -2.04055754e-12] [ 2.76545210e-10 -4.01123645e-10 -2.04055754e-12] [-1.72151621e-09 -6.75608245e-10 -6.89022677e-10] [ 1.44585201e-09 -1.15307265e-09 -6.89022677e-10] [ 2.75664202e-10 1.82868089e-09 -6.89022677e-10] [ 2.75664202e-10 -1.82868089e-09 6.89022677e-10] [-1.72151621e-09 6.75608245e-10 6.89022677e-10] [ 1.44585201e-09 1.15307265e-09 6.89022677e-10] [ 1.72151621e-09 6.75608245e-10 6.89022677e-10] [-1.44585201e-09 1.15307265e-09 6.89022677e-10] [-2.75664202e-10 -1.82868089e-09 6.89022677e-10] [-2.75664202e-10 1.82868089e-09 -6.89022677e-10] [ 1.72151621e-09 -6.75608245e-10 -6.89022677e-10] [-1.44585201e-09 -1.15307265e-09 -6.89022677e-10] [ 3.64439546e-09 3.93079338e-09 -3.11063891e-09] [-5.22636466e-09 1.19074236e-09 -3.11063891e-09] [ 1.58196920e-09 -5.12153574e-09 -3.11063891e-09] [ 1.58196920e-09 5.12153574e-09 3.11063891e-09] [ 3.64439546e-09 -3.93079338e-09 3.11063891e-09] [-5.22636466e-09 -1.19074236e-09 3.11063891e-09] [-3.64439546e-09 -3.93079338e-09 3.11063891e-09] [ 5.22636466e-09 -1.19074236e-09 3.11063891e-09] [-1.58196920e-09 5.12153574e-09 3.11063891e-09] [-1.58196920e-09 -5.12153574e-09 -3.11063891e-09] [-3.64439546e-09 3.93079338e-09 -3.11063891e-09] [ 5.22636466e-09 1.19074236e-09 -3.11063891e-09]] stress = [ 1.91453585e-11 1.91453585e-11 4.04440793e-11 1.21959369e-46 4.10340894e-47 -3.35098325e-27] energy per atom = -4.443250033106485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0