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 16:55:41 -140.904240 2.092176 BFGS: 1 16:55:41 -141.129757 2.078954 BFGS: 2 16:55:41 -141.485015 2.054098 BFGS: 3 16:55:41 -141.817467 2.026343 BFGS: 4 16:55:41 -142.129534 1.996076 BFGS: 5 16:55:41 -142.423265 1.963612 BFGS: 6 16:55:41 -142.700426 1.929216 BFGS: 7 16:55:41 -142.962554 1.893111 BFGS: 8 16:55:42 -143.210992 1.855481 BFGS: 9 16:55:42 -143.446922 1.816485 BFGS: 10 16:55:42 -143.671384 1.776256 BFGS: 11 16:55:43 -143.885298 1.734910 BFGS: 12 16:55:43 -144.089472 1.692546 BFGS: 13 16:55:44 -144.284622 1.649248 BFGS: 14 16:55:44 -144.471379 1.605088 BFGS: 15 16:55:45 -144.650292 1.560134 BFGS: 16 16:55:45 -144.821843 1.514447 BFGS: 17 16:55:45 -144.986449 1.468079 BFGS: 18 16:55:45 -145.144472 1.421079 BFGS: 19 16:55:46 -145.296225 1.373489 BFGS: 20 16:55:46 -145.441974 1.325352 BFGS: 21 16:55:46 -145.581943 1.276701 BFGS: 22 16:55:46 -145.716322 1.227568 BFGS: 23 16:55:46 -145.845266 1.177979 BFGS: 24 16:55:46 -145.968900 1.127944 BFGS: 25 16:55:46 -146.087320 1.077479 BFGS: 26 16:55:46 -146.200595 1.026598 BFGS: 27 16:55:46 -146.308770 0.975310 BFGS: 28 16:55:46 -146.411865 0.923620 BFGS: 29 16:55:46 -146.509881 0.871535 BFGS: 30 16:55:46 -146.602797 0.819060 BFGS: 31 16:55:46 -146.690574 0.766200 BFGS: 32 16:55:46 -146.773155 0.712959 BFGS: 33 16:55:47 -146.850469 0.659345 BFGS: 34 16:55:47 -146.922430 0.605367 BFGS: 35 16:55:47 -146.988938 0.551041 BFGS: 36 16:55:47 -147.049887 0.496388 BFGS: 37 16:55:47 -147.105162 0.441441 BFGS: 38 16:55:48 -147.154646 0.386251 BFGS: 39 16:55:48 -147.198228 0.330893 BFGS: 40 16:55:48 -147.235815 0.275481 BFGS: 41 16:55:48 -147.267354 0.220205 BFGS: 42 16:55:48 -147.292886 0.175718 BFGS: 43 16:55:48 -147.312690 0.139993 BFGS: 44 16:55:48 -147.327773 0.115729 BFGS: 45 16:55:48 -147.338712 0.132229 BFGS: 46 16:55:48 -147.354129 0.124350 BFGS: 47 16:55:48 -147.368553 0.100593 BFGS: 48 16:55:49 -147.375255 0.150631 BFGS: 49 16:55:49 -147.378387 0.173056 BFGS: 50 16:55:49 -147.382398 0.183637 BFGS: 51 16:55:49 -147.388817 0.175692 BFGS: 52 16:55:49 -147.395018 0.140581 BFGS: 53 16:55:50 -147.398411 0.100555 BFGS: 54 16:55:50 -147.399987 0.099830 BFGS: 55 16:55:50 -147.401745 0.106142 BFGS: 56 16:55:50 -147.404875 0.104382 BFGS: 57 16:55:51 -147.409280 0.087333 BFGS: 58 16:55:51 -147.413483 0.074718 BFGS: 59 16:55:51 -147.416274 0.070277 BFGS: 60 16:55:51 -147.418324 0.071703 BFGS: 61 16:55:52 -147.420718 0.066491 BFGS: 62 16:55:52 -147.423445 0.061183 BFGS: 63 16:55:52 -147.425521 0.054095 BFGS: 64 16:55:52 -147.426686 0.036894 BFGS: 65 16:55:53 -147.427466 0.032035 BFGS: 66 16:55:53 -147.428236 0.026162 BFGS: 67 16:55:53 -147.428924 0.030680 BFGS: 68 16:55:53 -147.429339 0.024407 BFGS: 69 16:55:53 -147.429519 0.013456 BFGS: 70 16:55:54 -147.429589 0.007080 BFGS: 71 16:55:54 -147.429615 0.004703 BFGS: 72 16:55:54 -147.429624 0.003777 BFGS: 73 16:55:54 -147.429630 0.002387 BFGS: 74 16:55:55 -147.429634 0.001586 BFGS: 75 16:55:55 -147.429635 0.000920 BFGS: 76 16:55:55 -147.429635 0.000669 BFGS: 77 16:55:55 -147.429636 0.000585 BFGS: 78 16:55:56 -147.429636 0.000537 BFGS: 79 16:55:56 -147.429636 0.000449 BFGS: 80 16:55:56 -147.429636 0.000359 BFGS: 81 16:55:56 -147.429636 0.000287 BFGS: 82 16:55:56 -147.429636 0.000205 BFGS: 83 16:55:57 -147.429636 0.000150 BFGS: 84 16:55:57 -147.429636 0.000099 BFGS: 85 16:55:57 -147.429636 0.000075 BFGS: 86 16:55:57 -147.429636 0.000052 BFGS: 87 16:55:57 -147.429636 0.000028 BFGS: 88 16:55:57 -147.429636 0.000018 BFGS: 89 16:55:57 -147.429636 0.000016 BFGS: 90 16:55:57 -147.429636 0.000012 BFGS: 91 16:55:57 -147.429636 0.000008 BFGS: 92 16:55:57 -147.429636 0.000005 BFGS: 93 16:55:57 -147.429636 0.000002 BFGS: 94 16:55:57 -147.429636 0.000001 BFGS: 95 16:55:57 -147.429636 0.000001 BFGS: 96 16:55:57 -147.429636 0.000001 BFGS: 97 16:55:57 -147.429636 0.000001 BFGS: 98 16:55:57 -147.429636 0.000001 BFGS: 99 16:55:57 -147.429636 0.000001 BFGS: 100 16:55:57 -147.429636 0.000000 BFGS: 101 16:55:58 -147.429636 0.000000 BFGS: 102 16:55:58 -147.429636 0.000000 BFGS: 103 16:55:58 -147.429636 0.000000 BFGS: 104 16:55:58 -147.429636 0.000000 BFGS: 105 16:55:58 -147.429636 0.000000 BFGS: 106 16:55:58 -147.429636 0.000000 BFGS: 107 16:55:58 -147.429636 0.000000 BFGS: 108 16:55:58 -147.429636 0.000000 BFGS: 109 16:55:59 -147.429636 0.000000 BFGS: 110 16:55:59 -147.429636 0.000000 BFGS: 111 16:55:59 -147.429636 0.000000 BFGS: 112 16:56:00 -147.429636 0.000000 BFGS: 113 16:56:00 -147.429636 0.000000 BFGS: 114 16:56:00 -147.429636 0.000000 BFGS: 115 16:56:00 -147.429636 0.000000 BFGS: 116 16:56:00 -147.429636 0.000000 BFGS: 117 16:56:00 -147.429636 0.000000 BFGS: 118 16:56:00 -147.429636 0.000000 BFGS: 119 16:56:01 -147.429636 0.000000 BFGS: 120 16:56:01 -147.429636 0.000000 BFGS: 121 16:56:01 -147.429636 0.000000 Minimization converged after 121 steps. Maximum force component: 6.810230301923346e-09 eV/Angstrom Maximum stress component: 4.856454860459293e-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([[9.028161494530432, -2.6636746685970256e-18, 6.782384125735483e-37], [2.663674668597018e-18, 9.028161494530417, 2.8538096970530876e-20], [6.4552768830385835e-37, 1.5139972554398633e-20, 4.457707311292166]]) forces = [[ 2.39007386e-10 4.99818585e-09 -1.28414776e-09] [-2.39007386e-10 -4.99818585e-09 -1.28414776e-09] [ 4.99818585e-09 -2.39007386e-10 1.28414776e-09] [-4.99818585e-09 2.39007386e-10 1.28414776e-09] [ 2.39007386e-10 4.99818585e-09 -1.28414776e-09] [-2.39007386e-10 -4.99818585e-09 -1.28414776e-09] [ 4.99818585e-09 -2.39007386e-10 1.28414776e-09] [-4.99818585e-09 2.39007386e-10 1.28414776e-09] [ 2.84809365e-09 6.81023030e-09 -3.81750001e-09] [-2.84809365e-09 -6.81023030e-09 -3.81750001e-09] [ 6.81023030e-09 -2.84809365e-09 3.81750001e-09] [-6.81023030e-09 2.84809365e-09 3.81750001e-09] [ 2.84809365e-09 6.81023030e-09 -3.81750001e-09] [-2.84809365e-09 -6.81023030e-09 -3.81750001e-09] [ 6.81023030e-09 -2.84809365e-09 3.81750001e-09] [-6.81023030e-09 2.84809365e-09 3.81750001e-09] [ 5.66506225e-09 -6.01267141e-09 3.44809061e-09] [-5.66506225e-09 6.01267141e-09 3.44809061e-09] [-6.01267141e-09 -5.66506225e-09 -3.44809061e-09] [ 6.01267141e-09 5.66506225e-09 -3.44809061e-09] [ 5.66506225e-09 -6.01267141e-09 3.44809061e-09] [-5.66506225e-09 6.01267141e-09 3.44809061e-09] [-6.01267141e-09 -5.66506225e-09 -3.44809061e-09] [ 6.01267141e-09 5.66506225e-09 -3.44809061e-09] [-5.77555586e-11 -3.99276309e-09 -1.78326485e-10] [ 5.77555586e-11 3.99276309e-09 -1.78326485e-10] [-3.99276309e-09 5.77555586e-11 1.78326485e-10] [ 3.99276309e-09 -5.77555586e-11 1.78326485e-10] [-5.77555586e-11 -3.99276309e-09 -1.78326485e-10] [ 5.77555586e-11 3.99276309e-09 -1.78326485e-10] [-3.99276309e-09 5.77555586e-11 1.78326485e-10] [ 3.99276309e-09 -5.77555586e-11 1.78326485e-10]] stress = [ 4.77908781e-11 4.77908781e-11 4.85645486e-11 -4.16899824e-30 -5.20577353e-48 8.46168942e-46] energy per atom = -4.607176139089298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0