element(s): ['Fe', 'P'] AFLOW prototype label: A3B_tI32_82_3g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4505', '0.51276652', '0.42073006', '0.89643838', '0.47456702', '0.63998625', '0.45892798', '0.73273467', '0.33410507', '0.78383957', '0.021590765', '0.71116935', '0.44810548', '0.23778968'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'P'] representative atom coordinates = [[0.42073006 0.39643838 0.22456702] [0.13998625 0.45892798 0.98273467] [0.33410507 0.28383957 0.77159077] [0.21116935 0.44810548 0.48778968]] spacegroup = 82 cell = [[9.4505, 0, 0], [0, 9.4505, 0], [0, 0, 4.8459]] ========================================= Step Time Energy fmax BFGS: 0 03:35:18 -140.904240 2.0922 BFGS: 1 03:35:18 -141.129757 2.0790 BFGS: 2 03:35:18 -141.485015 2.0541 BFGS: 3 03:35:18 -141.817467 2.0263 BFGS: 4 03:35:18 -142.129534 1.9961 BFGS: 5 03:35:18 -142.423265 1.9636 BFGS: 6 03:35:18 -142.700426 1.9292 BFGS: 7 03:35:18 -142.962554 1.8931 BFGS: 8 03:35:18 -143.210992 1.8555 BFGS: 9 03:35:18 -143.446922 1.8165 BFGS: 10 03:35:18 -143.671384 1.7763 BFGS: 11 03:35:18 -143.885298 1.7349 BFGS: 12 03:35:18 -144.089472 1.6925 BFGS: 13 03:35:18 -144.284622 1.6492 BFGS: 14 03:35:18 -144.471379 1.6051 BFGS: 15 03:35:18 -144.650292 1.5601 BFGS: 16 03:35:18 -144.821843 1.5144 BFGS: 17 03:35:18 -144.986449 1.4681 BFGS: 18 03:35:18 -145.144472 1.4211 BFGS: 19 03:35:18 -145.296225 1.3735 BFGS: 20 03:35:18 -145.441974 1.3254 BFGS: 21 03:35:18 -145.581943 1.2767 BFGS: 22 03:35:18 -145.716322 1.2276 BFGS: 23 03:35:18 -145.845266 1.1780 BFGS: 24 03:35:18 -145.968900 1.1279 BFGS: 25 03:35:18 -146.087320 1.0775 BFGS: 26 03:35:18 -146.200595 1.0266 BFGS: 27 03:35:18 -146.308770 0.9753 BFGS: 28 03:35:18 -146.411865 0.9236 BFGS: 29 03:35:18 -146.509881 0.8715 BFGS: 30 03:35:18 -146.602797 0.8191 BFGS: 31 03:35:18 -146.690574 0.7662 BFGS: 32 03:35:18 -146.773155 0.7130 BFGS: 33 03:35:18 -146.850469 0.6593 BFGS: 34 03:35:18 -146.922430 0.6054 BFGS: 35 03:35:18 -146.988938 0.5510 BFGS: 36 03:35:18 -147.049887 0.4964 BFGS: 37 03:35:18 -147.105162 0.4414 BFGS: 38 03:35:18 -147.154646 0.3863 BFGS: 39 03:35:18 -147.198228 0.3309 BFGS: 40 03:35:18 -147.235815 0.2755 BFGS: 41 03:35:18 -147.267354 0.2202 BFGS: 42 03:35:18 -147.292886 0.1757 BFGS: 43 03:35:18 -147.312690 0.1400 BFGS: 44 03:35:18 -147.327773 0.1157 BFGS: 45 03:35:18 -147.338712 0.1322 BFGS: 46 03:35:18 -147.354129 0.1244 BFGS: 47 03:35:18 -147.368553 0.1006 BFGS: 48 03:35:18 -147.375255 0.1506 BFGS: 49 03:35:18 -147.378387 0.1731 BFGS: 50 03:35:18 -147.382398 0.1836 BFGS: 51 03:35:18 -147.388817 0.1757 BFGS: 52 03:35:18 -147.395018 0.1406 BFGS: 53 03:35:18 -147.398411 0.1006 BFGS: 54 03:35:18 -147.399987 0.0998 BFGS: 55 03:35:18 -147.401745 0.1061 BFGS: 56 03:35:18 -147.404875 0.1044 BFGS: 57 03:35:18 -147.409280 0.0873 BFGS: 58 03:35:18 -147.413483 0.0747 BFGS: 59 03:35:18 -147.416274 0.0703 BFGS: 60 03:35:18 -147.418324 0.0717 BFGS: 61 03:35:18 -147.420718 0.0665 BFGS: 62 03:35:18 -147.423445 0.0612 BFGS: 63 03:35:18 -147.425521 0.0541 BFGS: 64 03:35:18 -147.426686 0.0369 BFGS: 65 03:35:18 -147.427466 0.0320 BFGS: 66 03:35:18 -147.428236 0.0262 BFGS: 67 03:35:18 -147.428924 0.0307 BFGS: 68 03:35:18 -147.429339 0.0244 BFGS: 69 03:35:18 -147.429519 0.0135 BFGS: 70 03:35:18 -147.429589 0.0071 BFGS: 71 03:35:18 -147.429615 0.0047 BFGS: 72 03:35:18 -147.429624 0.0038 BFGS: 73 03:35:18 -147.429630 0.0024 BFGS: 74 03:35:18 -147.429634 0.0016 BFGS: 75 03:35:18 -147.429635 0.0009 BFGS: 76 03:35:18 -147.429635 0.0007 BFGS: 77 03:35:18 -147.429636 0.0006 BFGS: 78 03:35:18 -147.429636 0.0005 BFGS: 79 03:35:18 -147.429636 0.0004 BFGS: 80 03:35:18 -147.429636 0.0004 BFGS: 81 03:35:18 -147.429636 0.0003 BFGS: 82 03:35:18 -147.429636 0.0002 BFGS: 83 03:35:18 -147.429636 0.0001 BFGS: 84 03:35:18 -147.429636 0.0001 BFGS: 85 03:35:18 -147.429636 0.0001 BFGS: 86 03:35:18 -147.429636 0.0001 BFGS: 87 03:35:18 -147.429636 0.0000 BFGS: 88 03:35:18 -147.429636 0.0000 BFGS: 89 03:35:18 -147.429636 0.0000 BFGS: 90 03:35:18 -147.429636 0.0000 BFGS: 91 03:35:18 -147.429636 0.0000 BFGS: 92 03:35:18 -147.429636 0.0000 BFGS: 93 03:35:18 -147.429636 0.0000 BFGS: 94 03:35:18 -147.429636 0.0000 BFGS: 95 03:35:19 -147.429636 0.0000 BFGS: 96 03:35:19 -147.429636 0.0000 BFGS: 97 03:35:19 -147.429636 0.0000 BFGS: 98 03:35:19 -147.429636 0.0000 BFGS: 99 03:35:19 -147.429636 0.0000 BFGS: 100 03:35:19 -147.429636 0.0000 BFGS: 101 03:35:19 -147.429636 0.0000 BFGS: 102 03:35:19 -147.429636 0.0000 BFGS: 103 03:35:19 -147.429636 0.0000 BFGS: 104 03:35:19 -147.429636 0.0000 BFGS: 105 03:35:19 -147.429636 0.0000 BFGS: 106 03:35:19 -147.429636 0.0000 BFGS: 107 03:35:19 -147.429636 0.0000 BFGS: 108 03:35:19 -147.429636 0.0000 BFGS: 109 03:35:19 -147.429636 0.0000 BFGS: 110 03:35:19 -147.429636 0.0000 BFGS: 111 03:35:19 -147.429636 0.0000 BFGS: 112 03:35:19 -147.429636 0.0000 BFGS: 113 03:35:19 -147.429636 0.0000 BFGS: 114 03:35:19 -147.429636 0.0000 BFGS: 115 03:35:19 -147.429636 0.0000 BFGS: 116 03:35:19 -147.429636 0.0000 BFGS: 117 03:35:19 -147.429636 0.0000 BFGS: 118 03:35:19 -147.429636 0.0000 BFGS: 119 03:35:19 -147.429636 0.0000 BFGS: 120 03:35:19 -147.429636 0.0000 BFGS: 121 03:35:19 -147.429636 0.0000 Minimization converged after 121 steps. Maximum force component: 6.810240112775843e-09 eV/Angstrom Maximum stress component: 4.856528915791526e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.42275861 0.39218064 0.23596104] [0.57724139 0.60781936 0.23596104] [0.39218064 0.57724139 0.76403896] [0.60781936 0.42275861 0.76403896] [0.92275861 0.89218064 0.73596104] [0.07724139 0.10781936 0.73596104] [0.89218064 0.07724139 0.26403896] [0.10781936 0.92275861 0.26403896] [0.14232089 0.46774034 0.97430767] [0.85767911 0.53225966 0.97430767] [0.46774034 0.85767911 0.02569233] [0.53225966 0.14232089 0.02569233] [0.64232089 0.96774034 0.47430767] [0.35767911 0.03225966 0.47430767] [0.96774034 0.35767911 0.52569233] [0.03225966 0.64232089 0.52569233] [0.326667 0.28094123 0.75205425] [0.673333 0.71905877 0.75205425] [0.28094123 0.673333 0.24794575] [0.71905877 0.326667 0.24794575] [0.826667 0.78094123 0.25205425] [0.173333 0.21905877 0.25205425] [0.78094123 0.173333 0.74794575] [0.21905877 0.826667 0.74794575] [0.20447389 0.45404456 0.47741571] [0.79552611 0.54595544 0.47741571] [0.45404456 0.79552611 0.52258429] [0.54595544 0.20447389 0.52258429] [0.70447389 0.95404456 0.97741571] [0.29552611 0.04595544 0.97741571] [0.95404456 0.29552611 0.02258429] [0.04595544 0.70447389 0.02258429]] cellpar = Cell([[9.028161494530433, 2.3745957405177654e-18, 9.54590062791235e-37], [-2.37459574051776e-18, 9.028161494530424, -4.1689073729740075e-18], [-5.1878606599660716e-36, -2.2146193026867052e-18, 4.457707311292166]]) forces = [[ 2.39017501e-10 4.99819406e-09 -1.28414491e-09] [-2.39017501e-10 -4.99819406e-09 -1.28414491e-09] [ 4.99819406e-09 -2.39017501e-10 1.28414491e-09] [-4.99819406e-09 2.39017501e-10 1.28414491e-09] [ 2.39017501e-10 4.99819406e-09 -1.28414491e-09] [-2.39017501e-10 -4.99819406e-09 -1.28414491e-09] [ 4.99819406e-09 -2.39017501e-10 1.28414491e-09] [-4.99819406e-09 2.39017501e-10 1.28414491e-09] [ 2.84808150e-09 6.81024011e-09 -3.81750242e-09] [-2.84808150e-09 -6.81024011e-09 -3.81750242e-09] [ 6.81024011e-09 -2.84808150e-09 3.81750242e-09] [-6.81024011e-09 2.84808150e-09 3.81750242e-09] [ 2.84808150e-09 6.81024011e-09 -3.81750242e-09] [-2.84808150e-09 -6.81024011e-09 -3.81750242e-09] [ 6.81024011e-09 -2.84808150e-09 3.81750242e-09] [-6.81024011e-09 2.84808150e-09 3.81750242e-09] [ 5.66507596e-09 -6.01267171e-09 3.44809070e-09] [-5.66507596e-09 6.01267171e-09 3.44809070e-09] [-6.01267171e-09 -5.66507596e-09 -3.44809070e-09] [ 6.01267171e-09 5.66507596e-09 -3.44809070e-09] [ 5.66507596e-09 -6.01267171e-09 3.44809070e-09] [-5.66507596e-09 6.01267171e-09 3.44809070e-09] [-6.01267171e-09 -5.66507596e-09 -3.44809070e-09] [ 6.01267171e-09 5.66507596e-09 -3.44809070e-09] [-5.77632045e-11 -3.99274823e-09 -1.78324452e-10] [ 5.77632045e-11 3.99274823e-09 -1.78324452e-10] [-3.99274823e-09 5.77632045e-11 1.78324452e-10] [ 3.99274823e-09 -5.77632045e-11 1.78324452e-10] [-5.77632045e-11 -3.99274823e-09 -1.78324452e-10] [ 5.77632045e-11 3.99274823e-09 -1.78324452e-10] [-3.99274823e-09 5.77632045e-11 1.78324452e-10] [ 3.99274823e-09 -5.77632045e-11 1.78324452e-10]] stress = [ 4.77924575e-11 4.77924575e-11 4.85652892e-11 4.46790029e-29 4.18407115e-47 -5.90006466e-45] energy per atom = -4.607176139089297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0