element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 20:41:51 -14.247444 1.458335 BFGS: 1 20:41:51 -13.430269 7.919816 BFGS: 2 20:41:51 -14.255956 1.070773 BFGS: 3 20:41:52 -13.952840 4.701260 BFGS: 4 20:41:52 -14.273483 0.629408 BFGS: 5 20:41:52 -14.236345 3.062058 BFGS: 6 20:41:53 -14.273528 0.678542 BFGS: 7 20:41:53 -14.242889 2.253073 BFGS: 8 20:41:54 -14.274401 0.541052 BFGS: 9 20:41:54 -14.251637 2.088188 BFGS: 10 20:41:54 -14.275226 0.322713 BFGS: 11 20:41:55 -14.262135 1.281616 BFGS: 12 20:41:55 -14.275589 0.158361 BFGS: 13 20:41:56 -14.269208 0.844792 BFGS: 14 20:41:56 -14.275839 0.126302 BFGS: 15 20:41:57 -14.272751 0.581300 BFGS: 16 20:41:57 -14.276001 0.121209 BFGS: 17 20:41:58 -14.274536 0.568683 BFGS: 18 20:41:58 -14.276101 0.089143 BFGS: 19 20:41:58 -14.274914 0.390939 BFGS: 20 20:41:59 -14.276216 0.068778 BFGS: 21 20:41:59 -14.275324 0.314096 BFGS: 22 20:42:00 -14.276320 0.081289 BFGS: 23 20:42:00 -14.275815 0.295334 BFGS: 24 20:42:00 -14.276463 0.052702 BFGS: 25 20:42:01 -14.276427 0.138266 BFGS: 26 20:42:01 -14.276640 0.092617 BFGS: 27 20:42:02 -14.276306 0.374536 BFGS: 28 20:42:02 -14.277094 0.074485 BFGS: 29 20:42:02 -14.276947 0.183168 BFGS: 30 20:42:03 -14.277381 0.072441 BFGS: 31 20:42:03 -14.277339 0.124891 BFGS: 32 20:42:04 -14.277418 0.054832 BFGS: 33 20:42:04 -14.277267 0.169912 BFGS: 34 20:42:04 -14.277450 0.017939 BFGS: 35 20:42:05 -14.277392 0.066912 BFGS: 36 20:42:05 -14.277460 0.015656 BFGS: 37 20:42:05 -14.277447 0.033588 BFGS: 38 20:42:06 -14.277472 0.011817 BFGS: 39 20:42:06 -14.277483 0.011783 BFGS: 40 20:42:07 -14.277525 0.067022 BFGS: 41 20:42:07 -14.277585 0.106563 BFGS: 42 20:42:08 -14.277662 0.106501 BFGS: 43 20:42:08 -14.277873 0.043785 BFGS: 44 20:42:08 -14.278072 0.033262 BFGS: 45 20:42:09 -14.278327 0.044761 BFGS: 46 20:42:09 -14.278573 0.048460 BFGS: 47 20:42:10 -14.279096 0.047895 BFGS: 48 20:42:10 -14.279499 0.038510 BFGS: 49 20:42:11 -14.279721 0.020498 BFGS: 50 20:42:11 -14.279822 0.019911 BFGS: 51 20:42:11 -14.279906 0.017535 BFGS: 52 20:42:12 -14.279962 0.009254 BFGS: 53 20:42:12 -14.279982 0.006745 BFGS: 54 20:42:13 -14.279986 0.003407 BFGS: 55 20:42:13 -14.279988 0.003599 BFGS: 56 20:42:13 -14.279992 0.003758 BFGS: 57 20:42:14 -14.279995 0.003136 BFGS: 58 20:42:14 -14.279997 0.002764 BFGS: 59 20:42:15 -14.279999 0.001923 BFGS: 60 20:42:15 -14.279999 0.001176 BFGS: 61 20:42:16 -14.280000 0.000455 BFGS: 62 20:42:16 -14.280000 0.000207 BFGS: 63 20:42:17 -14.280000 0.000176 BFGS: 64 20:42:17 -14.280000 0.000289 BFGS: 65 20:42:18 -14.280000 0.000471 BFGS: 66 20:42:18 -14.280000 0.000627 BFGS: 67 20:42:18 -14.280000 0.000566 BFGS: 68 20:42:19 -14.280000 0.000276 BFGS: 69 20:42:19 -14.280000 0.000065 BFGS: 70 20:42:20 -14.280000 0.000016 BFGS: 71 20:42:20 -14.280000 0.000009 BFGS: 72 20:42:21 -14.280000 0.000003 BFGS: 73 20:42:21 -14.280000 0.000001 BFGS: 74 20:42:21 -14.280000 0.000001 BFGS: 75 20:42:22 -14.280000 0.000001 BFGS: 76 20:42:22 -14.280000 0.000001 BFGS: 77 20:42:23 -14.280000 0.000000 BFGS: 78 20:42:23 -14.280000 0.000000 BFGS: 79 20:42:23 -14.280000 0.000000 BFGS: 80 20:42:24 -14.280000 0.000000 BFGS: 81 20:42:24 -14.280000 0.000000 BFGS: 82 20:42:24 -14.280000 0.000000 BFGS: 83 20:42:25 -14.280000 0.000000 BFGS: 84 20:42:25 -14.280000 0.000000 BFGS: 85 20:42:26 -14.280000 0.000000 BFGS: 86 20:42:26 -14.280000 0.000000 BFGS: 87 20:42:26 -14.280000 0.000000 BFGS: 88 20:42:27 -14.280000 0.000000 BFGS: 89 20:42:27 -14.280000 0.000000 BFGS: 90 20:42:27 -14.280000 0.000000 BFGS: 91 20:42:28 -14.280000 0.000000 BFGS: 92 20:42:28 -14.280000 0.000000 BFGS: 93 20:42:28 -14.280000 0.000000 BFGS: 94 20:42:29 -14.280000 0.000000 BFGS: 95 20:42:29 -14.280000 0.000000 BFGS: 96 20:42:29 -14.280000 0.000000 BFGS: 97 20:42:30 -14.280000 0.000000 BFGS: 98 20:42:30 -14.280000 0.000000 BFGS: 99 20:42:31 -14.280000 0.000000 BFGS: 100 20:42:31 -14.280000 0.000000 BFGS: 101 20:42:31 -14.280000 0.000000 BFGS: 102 20:42:32 -14.280000 0.000000 BFGS: 103 20:42:32 -14.280000 0.000000 BFGS: 104 20:42:32 -14.280000 0.000000 BFGS: 105 20:42:33 -14.280000 0.000000 BFGS: 106 20:42:33 -14.280000 0.000000 BFGS: 107 20:42:33 -14.280000 0.000000 BFGS: 108 20:42:34 -14.280000 0.000000 Minimization converged after 108 steps. Maximum force component: 9.384738319795359e-09 eV/Angstrom Maximum stress component: 3.500351009035665e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 0.00000000e+00 3.57144793e-02] [1.32898178e-31 7.38717970e-32 7.50000194e-01] [3.84600907e-32 3.69358985e-32 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [2.22763688e-31 2.21615391e-31 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809718e-01] [0.00000000e+00 0.00000000e+00 1.93625917e-07] [1.10452411e-32 0.00000000e+00 7.14285908e-01] [0.00000000e+00 7.38717970e-32 5.71428765e-01] [0.00000000e+00 0.00000000e+00 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.0826991812886284, 1.0638992510273445e-18, -2.6421786591926787e-17], [-1.5413495906443142, 2.6696958032214435, -1.0075541943073403e-16], [-4.529249087220534e-16, -2.2559482356412376e-15, 52.857280172558625]]) forces = [[-6.91795152e-26 -3.44572361e-25 8.07339351e-09] [-2.37113986e-26 -1.18102773e-25 2.76716960e-09] [ 5.11947574e-26 2.55144756e-25 -5.97756200e-09] [ 4.13159970e-26 2.05636864e-25 -4.81863571e-09] [ 1.59084666e-26 7.90859233e-26 -1.85352400e-09] [ 5.47306739e-26 2.72621089e-25 -6.38756203e-09] [-7.09689102e-26 -3.53333394e-25 8.27919244e-09] [-1.82478936e-26 -9.08899082e-26 2.12956719e-09] [-1.72304045e-26 -8.57461215e-26 2.00931050e-09] [ 4.91015545e-26 2.44534874e-25 -5.72949688e-09] [-2.22533317e-26 -1.10840370e-25 2.59701016e-09] [-6.60485458e-26 -3.29129156e-25 7.71103004e-09] [ 6.24299173e-26 3.10953668e-25 -7.28570138e-09] [ 1.73470084e-26 8.62510751e-26 -2.02140482e-09] [-3.53901239e-26 -1.76264605e-25 4.12991197e-09] [-6.59745307e-26 -3.28608834e-25 7.69936515e-09] [ 8.42368980e-27 4.19191673e-26 -9.82305348e-10] [ 2.19257290e-26 1.09244529e-25 -2.55948773e-09] [ 3.91568528e-26 1.95110001e-25 -4.57119986e-09] [-2.18884945e-26 -1.09021154e-25 2.55438559e-09] [ 4.63590585e-26 2.31058895e-25 -5.41322587e-09] [-8.01635709e-26 -3.99282227e-25 9.35525568e-09] [-3.75778799e-26 -1.87201851e-25 4.38617365e-09] [ 6.12519878e-26 3.05026903e-25 -7.14709936e-09] [ 5.55849726e-26 2.76892368e-25 -6.48763887e-09] [ 4.36529710e-26 2.17580296e-25 -5.09741982e-09] [-8.04162025e-26 -4.00540546e-25 9.38473832e-09] [ 3.63842037e-26 1.81224036e-25 -4.24611235e-09] [-6.41125501e-27 -3.19415350e-26 7.48396012e-10] [ 4.23946626e-26 2.11195072e-25 -4.94820762e-09] [-4.93030382e-26 -2.45570733e-25 5.75376724e-09] [-3.60851386e-27 -1.80053038e-26 4.21735979e-10] [ 1.26938181e-26 6.32259254e-26 -1.48139501e-09] [ 6.23311692e-26 3.10461819e-25 -7.27417726e-09] [-5.39383768e-26 -2.68623743e-25 6.29403507e-09] [-2.80271726e-27 -1.38840648e-26 3.25569349e-10] [ 5.53602890e-26 2.75665122e-25 -6.45914744e-09] [-5.62003930e-26 -2.79925381e-25 6.55870291e-09] [ 1.83076969e-26 9.12636113e-26 -2.13805995e-09] [ 4.52643683e-26 2.25446674e-25 -5.28225685e-09] [-1.03578489e-26 -5.15149957e-26 1.20726895e-09] [-4.94904694e-26 -2.46504299e-25 5.77564085e-09]] stress = [-1.25924702e-12 -1.25924702e-12 -3.50035101e-12 -3.55895052e-27 5.77158941e-27 4.93852254e-28] energy per atom = -0.3400000000065705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0