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_001 ==== 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 15:23:34 -140.904240 2.092176 BFGS: 1 15:23:34 -141.129757 2.078954 BFGS: 2 15:23:34 -141.485015 2.054098 BFGS: 3 15:23:34 -141.817467 2.026343 BFGS: 4 15:23:34 -142.129534 1.996076 BFGS: 5 15:23:34 -142.423265 1.963612 BFGS: 6 15:23:34 -142.700426 1.929216 BFGS: 7 15:23:34 -142.962554 1.893111 BFGS: 8 15:23:34 -143.210992 1.855481 BFGS: 9 15:23:34 -143.446922 1.816485 BFGS: 10 15:23:34 -143.671384 1.776256 BFGS: 11 15:23:34 -143.885298 1.734910 BFGS: 12 15:23:34 -144.089472 1.692546 BFGS: 13 15:23:34 -144.284622 1.649248 BFGS: 14 15:23:34 -144.471379 1.605088 BFGS: 15 15:23:34 -144.650292 1.560134 BFGS: 16 15:23:34 -144.821843 1.514447 BFGS: 17 15:23:34 -144.986449 1.468079 BFGS: 18 15:23:34 -145.144472 1.421079 BFGS: 19 15:23:34 -145.296225 1.373489 BFGS: 20 15:23:34 -145.441974 1.325352 BFGS: 21 15:23:34 -145.581943 1.276701 BFGS: 22 15:23:34 -145.716322 1.227568 BFGS: 23 15:23:34 -145.845266 1.177979 BFGS: 24 15:23:34 -145.968900 1.127944 BFGS: 25 15:23:34 -146.087320 1.077479 BFGS: 26 15:23:34 -146.200595 1.026598 BFGS: 27 15:23:34 -146.308770 0.975310 BFGS: 28 15:23:34 -146.411865 0.923620 BFGS: 29 15:23:34 -146.509881 0.871535 BFGS: 30 15:23:34 -146.602797 0.819060 BFGS: 31 15:23:34 -146.690574 0.766200 BFGS: 32 15:23:34 -146.773155 0.712959 BFGS: 33 15:23:34 -146.850469 0.659345 BFGS: 34 15:23:34 -146.922430 0.605367 BFGS: 35 15:23:34 -146.988938 0.551041 BFGS: 36 15:23:34 -147.049887 0.496388 BFGS: 37 15:23:34 -147.105162 0.441441 BFGS: 38 15:23:34 -147.154646 0.386251 BFGS: 39 15:23:34 -147.198228 0.330893 BFGS: 40 15:23:34 -147.235815 0.275481 BFGS: 41 15:23:34 -147.267354 0.220205 BFGS: 42 15:23:34 -147.292886 0.175718 BFGS: 43 15:23:34 -147.312690 0.139993 BFGS: 44 15:23:35 -147.327773 0.115729 BFGS: 45 15:23:35 -147.338712 0.132229 BFGS: 46 15:23:35 -147.354129 0.124350 BFGS: 47 15:23:35 -147.368553 0.100593 BFGS: 48 15:23:35 -147.375255 0.150631 BFGS: 49 15:23:35 -147.378387 0.173056 BFGS: 50 15:23:35 -147.382398 0.183637 BFGS: 51 15:23:35 -147.388817 0.175692 BFGS: 52 15:23:35 -147.395018 0.140581 BFGS: 53 15:23:35 -147.398411 0.100555 BFGS: 54 15:23:35 -147.399987 0.099830 BFGS: 55 15:23:35 -147.401745 0.106142 BFGS: 56 15:23:35 -147.404875 0.104382 BFGS: 57 15:23:35 -147.409280 0.087333 BFGS: 58 15:23:35 -147.413483 0.074718 BFGS: 59 15:23:35 -147.416274 0.070277 BFGS: 60 15:23:35 -147.418324 0.071703 BFGS: 61 15:23:35 -147.420718 0.066491 BFGS: 62 15:23:35 -147.423445 0.061183 BFGS: 63 15:23:35 -147.425521 0.054095 BFGS: 64 15:23:35 -147.426686 0.036894 BFGS: 65 15:23:35 -147.427466 0.032035 BFGS: 66 15:23:35 -147.428236 0.026162 BFGS: 67 15:23:35 -147.428924 0.030680 BFGS: 68 15:23:35 -147.429339 0.024407 BFGS: 69 15:23:35 -147.429519 0.013456 BFGS: 70 15:23:35 -147.429589 0.007080 BFGS: 71 15:23:35 -147.429615 0.004703 BFGS: 72 15:23:35 -147.429624 0.003777 BFGS: 73 15:23:35 -147.429630 0.002387 BFGS: 74 15:23:35 -147.429634 0.001586 BFGS: 75 15:23:35 -147.429635 0.000920 BFGS: 76 15:23:35 -147.429635 0.000669 BFGS: 77 15:23:35 -147.429636 0.000585 BFGS: 78 15:23:35 -147.429636 0.000537 BFGS: 79 15:23:35 -147.429636 0.000449 BFGS: 80 15:23:35 -147.429636 0.000359 BFGS: 81 15:23:35 -147.429636 0.000287 BFGS: 82 15:23:35 -147.429636 0.000205 BFGS: 83 15:23:35 -147.429636 0.000150 BFGS: 84 15:23:35 -147.429636 0.000099 BFGS: 85 15:23:35 -147.429636 0.000075 BFGS: 86 15:23:35 -147.429636 0.000052 BFGS: 87 15:23:35 -147.429636 0.000028 BFGS: 88 15:23:35 -147.429636 0.000018 BFGS: 89 15:23:35 -147.429636 0.000016 BFGS: 90 15:23:35 -147.429636 0.000012 BFGS: 91 15:23:35 -147.429636 0.000008 BFGS: 92 15:23:35 -147.429636 0.000005 BFGS: 93 15:23:35 -147.429636 0.000002 BFGS: 94 15:23:35 -147.429636 0.000001 BFGS: 95 15:23:35 -147.429636 0.000001 BFGS: 96 15:23:36 -147.429636 0.000001 BFGS: 97 15:23:36 -147.429636 0.000001 BFGS: 98 15:23:36 -147.429636 0.000001 BFGS: 99 15:23:36 -147.429636 0.000001 BFGS: 100 15:23:36 -147.429636 0.000000 BFGS: 101 15:23:36 -147.429636 0.000000 BFGS: 102 15:23:36 -147.429636 0.000000 BFGS: 103 15:23:36 -147.429636 0.000000 BFGS: 104 15:23:36 -147.429636 0.000000 BFGS: 105 15:23:36 -147.429636 0.000000 BFGS: 106 15:23:36 -147.429636 0.000000 BFGS: 107 15:23:36 -147.429636 0.000000 BFGS: 108 15:23:36 -147.429636 0.000000 BFGS: 109 15:23:36 -147.429636 0.000000 BFGS: 110 15:23:36 -147.429636 0.000000 BFGS: 111 15:23:36 -147.429636 0.000000 BFGS: 112 15:23:36 -147.429636 0.000000 BFGS: 113 15:23:36 -147.429636 0.000000 BFGS: 114 15:23:36 -147.429636 0.000000 BFGS: 115 15:23:36 -147.429636 0.000000 BFGS: 116 15:23:36 -147.429636 0.000000 BFGS: 117 15:23:36 -147.429636 0.000000 BFGS: 118 15:23:36 -147.429636 0.000000 BFGS: 119 15:23:36 -147.429636 0.000000 BFGS: 120 15:23:36 -147.429636 0.000000 BFGS: 121 15:23:36 -147.429636 0.000000 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