element(s): ['Fe', 'P'] AFLOW prototype label: A2B_oC18_38_abde_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.4853', '3.299343', '1.8097438', '0.39755953', '0.99077025', '0.73367723', '0.20883982', '0.81421604', '0.36685535', '0.61970772', '0.16362832', '0.50507275'] Parameter values for parameter set 1: ['3.6545', '2.958298', '1.7463949', '0.57737815', '0.99809863', '0.2512135', '0.30567074', '0.7073658', '0.62620974', '0.36969241', '0.33111895', '0.0095966503'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.39755953] [0.5 0. 0.73367723] [0. 0.20883982 0.81421604] [0.5 0.36685535 0.61970772] [0. 0. 0.99077025] [0.5 0.16362832 0.50507275]] spacegroup = 38 cell = [[3.4853, 0, 0], [0, 11.4992, 0], [0, 0, 6.3075]] ========================================= Step Time Energy fmax BFGS: 0 15:06:00 -55.142407 1.952696 BFGS: 1 15:06:00 -55.306171 1.924237 BFGS: 2 15:06:00 -55.576918 1.870289 BFGS: 3 15:06:00 -55.825279 1.813877 BFGS: 4 15:06:00 -56.055376 1.755628 BFGS: 5 15:06:00 -56.270358 1.696734 BFGS: 6 15:06:00 -56.472549 1.636945 BFGS: 7 15:06:00 -56.663608 1.575836 BFGS: 8 15:06:00 -56.844780 1.513448 BFGS: 9 15:06:00 -57.017078 1.449868 BFGS: 10 15:06:00 -57.181302 1.385237 BFGS: 11 15:06:00 -57.338043 1.319765 BFGS: 12 15:06:00 -57.487696 1.253457 BFGS: 13 15:06:00 -57.630511 1.219089 BFGS: 14 15:06:00 -57.766639 1.185750 BFGS: 15 15:06:00 -57.896126 1.150801 BFGS: 16 15:06:00 -58.018958 1.114186 BFGS: 17 15:06:00 -58.135069 1.075683 BFGS: 18 15:06:00 -58.244390 1.035606 BFGS: 19 15:06:00 -58.346899 0.994029 BFGS: 20 15:06:00 -58.442599 0.951042 BFGS: 21 15:06:00 -58.531519 0.906696 BFGS: 22 15:06:00 -58.613698 0.860909 BFGS: 23 15:06:01 -58.689166 0.813008 BFGS: 24 15:06:01 -58.757079 0.761460 BFGS: 25 15:06:01 -58.817098 0.707144 BFGS: 26 15:06:01 -58.869498 0.650955 BFGS: 27 15:06:01 -58.914573 0.593452 BFGS: 28 15:06:01 -58.952745 0.535051 BFGS: 29 15:06:01 -58.984695 0.476219 BFGS: 30 15:06:01 -59.011527 0.472022 BFGS: 31 15:06:01 -59.034993 0.524850 BFGS: 32 15:06:01 -59.057615 0.563307 BFGS: 33 15:06:01 -59.082408 0.581193 BFGS: 34 15:06:01 -59.111772 0.570741 BFGS: 35 15:06:01 -59.146078 0.511778 BFGS: 36 15:06:01 -59.170380 0.429904 BFGS: 37 15:06:01 -59.190864 0.348525 BFGS: 38 15:06:01 -59.209422 0.367970 BFGS: 39 15:06:01 -59.228190 0.393169 BFGS: 40 15:06:01 -59.248902 0.421759 BFGS: 41 15:06:01 -59.272040 0.432609 BFGS: 42 15:06:01 -59.297248 0.425261 BFGS: 43 15:06:01 -59.320981 0.401845 BFGS: 44 15:06:01 -59.342355 0.365820 BFGS: 45 15:06:01 -59.361508 0.318546 BFGS: 46 15:06:01 -59.378239 0.260740 BFGS: 47 15:06:01 -59.392153 0.192410 BFGS: 48 15:06:01 -59.402719 0.129134 BFGS: 49 15:06:01 -59.409258 0.116916 BFGS: 50 15:06:01 -59.411397 0.107678 BFGS: 51 15:06:01 -59.413614 0.082099 BFGS: 52 15:06:01 -59.415641 0.049677 BFGS: 53 15:06:01 -59.416749 0.056387 BFGS: 54 15:06:01 -59.417511 0.053279 BFGS: 55 15:06:01 -59.418169 0.039942 BFGS: 56 15:06:01 -59.418652 0.024703 BFGS: 57 15:06:01 -59.418904 0.022980 BFGS: 58 15:06:01 -59.419070 0.020362 BFGS: 59 15:06:01 -59.419239 0.023866 BFGS: 60 15:06:01 -59.419392 0.021777 BFGS: 61 15:06:01 -59.419508 0.015772 BFGS: 62 15:06:02 -59.419614 0.017900 BFGS: 63 15:06:02 -59.419738 0.021548 BFGS: 64 15:06:02 -59.419897 0.026804 BFGS: 65 15:06:02 -59.420140 0.034509 BFGS: 66 15:06:02 -59.420654 0.059028 BFGS: 67 15:06:02 -59.421782 0.120051 BFGS: 68 15:06:02 -59.423545 0.143171 BFGS: 69 15:06:02 -59.428613 0.179073 BFGS: 70 15:06:02 -59.434104 0.105369 BFGS: 71 15:06:02 -59.439047 0.049398 BFGS: 72 15:06:02 -59.439942 0.032824 BFGS: 73 15:06:02 -59.440143 0.026322 BFGS: 74 15:06:02 -59.440356 0.013325 BFGS: 75 15:06:02 -59.440419 0.008536 BFGS: 76 15:06:02 -59.440436 0.007104 BFGS: 77 15:06:02 -59.440438 0.006988 BFGS: 78 15:06:02 -59.440442 0.007608 BFGS: 79 15:06:02 -59.440452 0.008050 BFGS: 80 15:06:02 -59.440467 0.007419 BFGS: 81 15:06:02 -59.440485 0.008819 BFGS: 82 15:06:02 -59.440499 0.008313 BFGS: 83 15:06:02 -59.440508 0.006705 BFGS: 84 15:06:02 -59.440515 0.003920 BFGS: 85 15:06:02 -59.440519 0.002259 BFGS: 86 15:06:02 -59.440521 0.001462 BFGS: 87 15:06:02 -59.440521 0.000891 BFGS: 88 15:06:02 -59.440521 0.000459 BFGS: 89 15:06:02 -59.440521 0.000168 BFGS: 90 15:06:02 -59.440521 0.000051 BFGS: 91 15:06:02 -59.440521 0.000019 BFGS: 92 15:06:02 -59.440521 0.000002 BFGS: 93 15:06:02 -59.440521 0.000000 BFGS: 94 15:06:02 -59.440521 0.000000 BFGS: 95 15:06:02 -59.440521 0.000000 Minimization converged after 95 steps. Maximum force component: 2.455732168397257e-09 eV/Angstrom Maximum stress component: 8.712691977986903e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 4.11508683e-01] [0.00000000e+00 5.00000000e-01 9.11508683e-01] [5.00000000e-01 0.00000000e+00 7.39571084e-01] [5.00000000e-01 5.00000000e-01 2.39571084e-01] [1.58175232e-35 1.88718912e-01 7.92693582e-01] [1.44086441e-36 8.11281088e-01 7.92693582e-01] [1.39051410e-35 6.88718912e-01 2.92693582e-01] [0.00000000e+00 3.11281088e-01 2.92693582e-01] [5.00000000e-01 3.65730736e-01 6.32085450e-01] [5.00000000e-01 6.34269264e-01 6.32085450e-01] [5.00000000e-01 8.65730736e-01 1.32085450e-01] [5.00000000e-01 1.34269264e-01 1.32085450e-01] [0.00000000e+00 0.00000000e+00 1.16171294e-02] [0.00000000e+00 5.00000000e-01 5.11617129e-01] [5.00000000e-01 1.68379498e-01 4.93872535e-01] [5.00000000e-01 8.31620502e-01 4.93872535e-01] [5.00000000e-01 6.68379498e-01 9.93872535e-01] [5.00000000e-01 3.31620502e-01 9.93872535e-01]] cellpar = Cell([3.0718323449559723, 10.769676803649492, 6.183214722971652]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.05502366e-11] [ 0.00000000e+00 0.00000000e+00 -2.05502366e-11] [ 0.00000000e+00 0.00000000e+00 2.23980795e-09] [ 0.00000000e+00 0.00000000e+00 2.23980795e-09] [ 0.00000000e+00 -3.12899275e-10 -3.51892304e-11] [ 0.00000000e+00 3.12899275e-10 -3.51892304e-11] [ 0.00000000e+00 -3.12899275e-10 -3.51892304e-11] [ 0.00000000e+00 3.12899275e-10 -3.51892304e-11] [ 0.00000000e+00 3.25080761e-10 8.40230845e-10] [ 0.00000000e+00 -3.25080761e-10 8.40230845e-10] [ 0.00000000e+00 3.25080761e-10 8.40230845e-10] [ 0.00000000e+00 -3.25080761e-10 8.40230845e-10] [ 0.00000000e+00 0.00000000e+00 -2.45573217e-09] [ 0.00000000e+00 0.00000000e+00 -2.45573217e-09] [ 0.00000000e+00 7.49269151e-10 -6.86804303e-10] [ 0.00000000e+00 -7.49269151e-10 -6.86804303e-10] [ 0.00000000e+00 7.49269151e-10 -6.86804303e-10] [ 0.00000000e+00 -7.49269151e-10 -6.86804303e-10]] stress = [ 5.08428834e-11 8.71269198e-11 -4.32176044e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.302251165129257 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.57737815] [0.5 0. 0.2512135 ] [0. 0.30567074 0.7073658 ] [0.5 0.62620974 0.36969241] [0. 0. 0.99809863] [0.5 0.33111895 0.00959665]] spacegroup = 38 cell = [[3.6545, 0, 0], [0, 10.8111, 0], [0, 0, 6.3822]] ========================================= Step Time Energy fmax BFGS: 0 15:06:05 -55.566383 1.646781 BFGS: 1 15:06:05 -55.679352 1.624284 BFGS: 2 15:06:05 -55.904623 1.573301 BFGS: 3 15:06:05 -56.113496 1.518550 BFGS: 4 15:06:05 -56.308246 1.460376 BFGS: 5 15:06:05 -56.490724 1.398961 BFGS: 6 15:06:05 -56.662385 1.334549 BFGS: 7 15:06:05 -56.824351 1.267477 BFGS: 8 15:06:05 -56.977490 1.198029 BFGS: 9 15:06:05 -57.122434 1.141807 BFGS: 10 15:06:05 -57.259630 1.113353 BFGS: 11 15:06:05 -57.389382 1.084943 BFGS: 12 15:06:05 -57.511895 1.056340 BFGS: 13 15:06:05 -57.627303 1.027428 BFGS: 14 15:06:05 -57.735704 0.998262 BFGS: 15 15:06:05 -57.837139 0.968867 BFGS: 16 15:06:05 -57.929943 0.939488 BFGS: 17 15:06:05 -58.014045 0.910001 BFGS: 18 15:06:05 -58.089680 0.880075 BFGS: 19 15:06:06 -58.157115 0.849548 BFGS: 20 15:06:06 -58.216681 0.818303 BFGS: 21 15:06:06 -58.268794 0.786172 BFGS: 22 15:06:06 -58.313970 0.753140 BFGS: 23 15:06:06 -58.352854 0.719194 BFGS: 24 15:06:06 -58.386237 0.684402 BFGS: 25 15:06:06 -58.415045 0.649037 BFGS: 26 15:06:06 -58.440322 0.613226 BFGS: 27 15:06:06 -58.463172 0.577299 BFGS: 28 15:06:06 -58.484675 0.541536 BFGS: 29 15:06:06 -58.505796 0.521228 BFGS: 30 15:06:06 -58.527323 0.550687 BFGS: 31 15:06:06 -58.549810 0.571586 BFGS: 32 15:06:06 -58.573597 0.584234 BFGS: 33 15:06:06 -58.598840 0.589263 BFGS: 34 15:06:06 -58.625544 0.587509 BFGS: 35 15:06:06 -58.653634 0.579972 BFGS: 36 15:06:06 -58.682987 0.567698 BFGS: 37 15:06:06 -58.713409 0.551904 BFGS: 38 15:06:06 -58.744538 0.538170 BFGS: 39 15:06:06 -58.776198 0.524035 BFGS: 40 15:06:06 -58.808278 0.519440 BFGS: 41 15:06:06 -58.840626 0.560428 BFGS: 42 15:06:06 -58.873095 0.593745 BFGS: 43 15:06:06 -58.905588 0.619395 BFGS: 44 15:06:06 -58.938030 0.637678 BFGS: 45 15:06:06 -58.970445 0.649102 BFGS: 46 15:06:06 -59.002841 0.654015 BFGS: 47 15:06:06 -59.035261 0.652592 BFGS: 48 15:06:06 -59.067774 0.644956 BFGS: 49 15:06:06 -59.100477 0.630825 BFGS: 50 15:06:06 -59.133441 0.609704 BFGS: 51 15:06:06 -59.166705 0.581161 BFGS: 52 15:06:06 -59.200226 0.544650 BFGS: 53 15:06:06 -59.233919 0.535257 BFGS: 54 15:06:06 -59.267680 0.524438 BFGS: 55 15:06:06 -59.301162 0.501700 BFGS: 56 15:06:06 -59.333745 0.464092 BFGS: 57 15:06:07 -59.361870 0.413275 BFGS: 58 15:06:07 -59.385281 0.348759 BFGS: 59 15:06:07 -59.403779 0.265643 BFGS: 60 15:06:07 -59.416508 0.160304 BFGS: 61 15:06:07 -59.422820 0.144670 BFGS: 62 15:06:07 -59.428605 0.138331 BFGS: 63 15:06:07 -59.432944 0.105592 BFGS: 64 15:06:07 -59.434332 0.079232 BFGS: 65 15:06:07 -59.434954 0.083138 BFGS: 66 15:06:07 -59.435701 0.088141 BFGS: 67 15:06:07 -59.436488 0.083913 BFGS: 68 15:06:07 -59.437218 0.072060 BFGS: 69 15:06:07 -59.438043 0.062431 BFGS: 70 15:06:07 -59.439349 0.097381 BFGS: 71 15:06:07 -59.441249 0.116745 BFGS: 72 15:06:07 -59.443003 0.098268 BFGS: 73 15:06:07 -59.443867 0.056084 BFGS: 74 15:06:07 -59.444191 0.027040 BFGS: 75 15:06:07 -59.444421 0.032009 BFGS: 76 15:06:07 -59.444774 0.037201 BFGS: 77 15:06:07 -59.445165 0.045802 BFGS: 78 15:06:07 -59.445467 0.051839 BFGS: 79 15:06:07 -59.445657 0.041737 BFGS: 80 15:06:07 -59.445838 0.023214 BFGS: 81 15:06:07 -59.446035 0.028231 BFGS: 82 15:06:07 -59.446196 0.029091 BFGS: 83 15:06:07 -59.446300 0.018955 BFGS: 84 15:06:07 -59.446368 0.012104 BFGS: 85 15:06:07 -59.446412 0.006951 BFGS: 86 15:06:07 -59.446433 0.006266 BFGS: 87 15:06:07 -59.446441 0.006746 BFGS: 88 15:06:07 -59.446447 0.005585 BFGS: 89 15:06:07 -59.446455 0.003072 BFGS: 90 15:06:07 -59.446462 0.002979 BFGS: 91 15:06:07 -59.446465 0.002857 BFGS: 92 15:06:07 -59.446467 0.002368 BFGS: 93 15:06:07 -59.446468 0.001737 BFGS: 94 15:06:07 -59.446469 0.001160 BFGS: 95 15:06:07 -59.446469 0.000336 BFGS: 96 15:06:07 -59.446469 0.000049 BFGS: 97 15:06:07 -59.446469 0.000021 BFGS: 98 15:06:07 -59.446469 0.000018 BFGS: 99 15:06:07 -59.446469 0.000010 BFGS: 100 15:06:07 -59.446469 0.000004 BFGS: 101 15:06:07 -59.446469 0.000001 BFGS: 102 15:06:07 -59.446469 0.000000 BFGS: 103 15:06:07 -59.446469 0.000000 BFGS: 104 15:06:07 -59.446469 0.000000 Minimization converged after 104 steps. Maximum force component: 1.5214135258697847e-09 eV/Angstrom Maximum stress component: 8.712069366212076e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 6.21257551e-01] [0.00000000e+00 5.00000000e-01 1.21257551e-01] [5.00000000e-01 0.00000000e+00 2.70025620e-01] [5.00000000e-01 5.00000000e-01 7.70025620e-01] [0.00000000e+00 2.92818779e-01 6.88645870e-01] [7.24329517e-37 7.07181221e-01 6.88645870e-01] [0.00000000e+00 7.92818779e-01 1.88645870e-01] [2.20405191e-37 2.07181221e-01 1.88645870e-01] [5.00000000e-01 6.30124039e-01 3.66231373e-01] [5.00000000e-01 3.69875961e-01 3.66231373e-01] [5.00000000e-01 1.30124039e-01 8.66231373e-01] [5.00000000e-01 8.69875961e-01 8.66231373e-01] [0.00000000e+00 0.00000000e+00 1.21865592e-02] [0.00000000e+00 5.00000000e-01 5.12186559e-01] [5.00000000e-01 3.33824028e-01 9.93387893e-01] [5.00000000e-01 6.66175972e-01 9.93387893e-01] [5.00000000e-01 8.33824028e-01 4.93387893e-01] [5.00000000e-01 1.66175972e-01 4.93387893e-01]] cellpar = Cell([3.0759963279987574, 10.637817001647488, 6.231174429430601]) forces = [[ 0.00000000e+00 0.00000000e+00 5.43912124e-10] [ 0.00000000e+00 0.00000000e+00 5.43912124e-10] [ 0.00000000e+00 0.00000000e+00 -5.22691928e-10] [ 0.00000000e+00 0.00000000e+00 -5.22691928e-10] [ 0.00000000e+00 -1.03754423e-10 4.54065923e-10] [ 0.00000000e+00 1.03754423e-10 4.54065923e-10] [ 0.00000000e+00 -1.03754423e-10 4.54065923e-10] [-4.73932275e-33 1.03754423e-10 4.54065923e-10] [ 0.00000000e+00 3.10600727e-10 9.84293864e-10] [ 0.00000000e+00 -3.10600727e-10 9.84293864e-10] [ 0.00000000e+00 3.10600727e-10 9.84293864e-10] [ 0.00000000e+00 -3.10600727e-10 9.84293864e-10] [ 0.00000000e+00 0.00000000e+00 -9.81387607e-10] [ 0.00000000e+00 0.00000000e+00 -9.81387607e-10] [ 0.00000000e+00 -1.52141353e-09 -9.58276053e-10] [-1.89572910e-32 1.52141353e-09 -9.58276053e-10] [ 0.00000000e+00 -1.52141353e-09 -9.58276053e-10] [-9.47864550e-33 1.52141353e-09 -9.58276053e-10]] stress = [-5.34682987e-12 -8.71206937e-12 -2.64059734e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.30258161167476 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0