element(s): ['Fe', 'P'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5253', '0.684723', '1.0915606', '0.99940693', '0.74876339', '0.74889182', '0.40797841'] Parameter values for parameter set 1: ['5.3671', '0.63397365', '1.1410259', '0.9932191', '0.81416694', '0.83122955', '0.43182403'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.99940693 0.25 0.74876339] [0.74889182 0.25 0.40797841]] spacegroup = 62 cell = [[5.5253, 0, 0], [0, 3.7833, 0], [0, 0, 6.0312]] ========================================= Step Time Energy fmax BFGS: 0 14:47:59 -85.638075 13.399291 BFGS: 1 14:47:59 -87.496806 13.288423 BFGS: 2 14:47:59 -89.334653 13.093796 BFGS: 3 14:47:59 -91.155490 12.826551 BFGS: 4 14:47:59 -92.949464 12.443813 BFGS: 5 14:47:59 -94.626270 11.964322 BFGS: 6 14:47:59 -96.171303 11.588306 BFGS: 7 14:47:59 -97.583712 11.302227 BFGS: 8 14:47:59 -98.858026 10.959967 BFGS: 9 14:48:00 -100.002595 10.588447 BFGS: 10 14:48:00 -101.018217 10.203166 BFGS: 11 14:48:00 -101.917514 9.861489 BFGS: 12 14:48:00 -102.711884 9.497028 BFGS: 13 14:48:00 -103.417794 9.183789 BFGS: 14 14:48:00 -104.052244 8.892322 BFGS: 15 14:48:00 -104.631841 8.636283 BFGS: 16 14:48:00 -105.171596 8.421991 BFGS: 17 14:48:00 -105.686104 8.250613 BFGS: 18 14:48:00 -106.186990 8.116120 BFGS: 19 14:48:00 -106.683128 8.009803 BFGS: 20 14:48:00 -107.179496 7.909345 BFGS: 21 14:48:00 -107.685307 7.876814 BFGS: 22 14:48:00 -108.202424 7.879895 BFGS: 23 14:48:00 -108.742046 7.959261 BFGS: 24 14:48:00 -109.311850 8.097779 BFGS: 25 14:48:00 -109.920720 8.292745 BFGS: 26 14:48:00 -110.574763 8.546478 BFGS: 27 14:48:00 -111.280374 8.887952 BFGS: 28 14:48:00 -112.039737 9.247433 BFGS: 29 14:48:00 -112.856189 9.664715 BFGS: 30 14:48:00 -113.725201 10.124126 BFGS: 31 14:48:00 -114.459714 10.386579 BFGS: 32 14:48:00 -115.463889 10.860315 BFGS: 33 14:48:00 -116.511478 11.407968 BFGS: 34 14:48:00 -117.609108 11.923868 BFGS: 35 14:48:00 -118.762365 12.458112 BFGS: 36 14:48:00 -119.967459 13.008054 BFGS: 37 14:48:00 -121.221741 13.522990 BFGS: 38 14:48:00 -122.526993 14.034548 BFGS: 39 14:48:00 -123.879596 14.529153 BFGS: 40 14:48:00 -125.276159 14.979172 BFGS: 41 14:48:00 -126.716885 15.396630 BFGS: 42 14:48:00 -128.195234 15.762239 BFGS: 43 14:48:00 -129.707832 16.071253 BFGS: 44 14:48:01 -131.246246 16.303780 BFGS: 45 14:48:01 -132.806432 16.469334 BFGS: 46 14:48:01 -134.386078 16.626662 BFGS: 47 14:48:01 -135.975863 16.699673 BFGS: 48 14:48:01 -137.573600 16.570895 BFGS: 49 14:48:01 -139.075080 15.683439 BFGS: 50 14:48:01 -140.676854 15.008571 BFGS: 51 14:48:01 -142.106778 13.551735 BFGS: 52 14:48:01 -143.608552 12.265283 BFGS: 53 14:48:01 -144.907400 10.033177 BFGS: 54 14:48:01 -146.228887 7.548904 BFGS: 55 14:48:01 -147.533131 5.455925 BFGS: 56 14:48:01 -148.633643 6.122780 BFGS: 57 14:48:01 -149.509817 5.995388 BFGS: 58 14:48:01 -150.245912 4.871452 BFGS: 59 14:48:01 -150.667716 3.952156 BFGS: 60 14:48:01 -150.743026 3.343188 BFGS: 61 14:48:01 -150.940852 2.777038 BFGS: 62 14:48:01 -151.059620 2.894771 BFGS: 63 14:48:01 -151.157760 2.948075 BFGS: 64 14:48:01 -151.246667 2.855341 BFGS: 65 14:48:01 -151.321294 2.575025 BFGS: 66 14:48:01 -151.374673 2.036079 BFGS: 67 14:48:01 -151.401362 1.354098 BFGS: 68 14:48:01 -151.413625 0.818817 BFGS: 69 14:48:01 -151.424308 0.331840 BFGS: 70 14:48:01 -151.430189 0.163499 BFGS: 71 14:48:01 -151.432359 0.148260 BFGS: 72 14:48:01 -151.432706 0.083825 BFGS: 73 14:48:01 -151.432779 0.015135 BFGS: 74 14:48:01 -151.432783 0.003097 BFGS: 75 14:48:01 -151.432783 0.000634 BFGS: 76 14:48:02 -151.432783 0.000013 BFGS: 77 14:48:02 -151.432783 0.000001 BFGS: 78 14:48:02 -151.432783 0.000000 BFGS: 79 14:48:02 -151.432783 0.000000 BFGS: 80 14:48:02 -151.432783 0.000000 Minimization converged after 80 steps. Maximum force component: 8.658136612361257e-09 eV/Angstrom Maximum stress component: 6.850210741440086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[1.00000000e+00 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [3.61862676e-12 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[4.998903764633017, -1.0573850843035489e-35, 0.0], [2.008975138216928e-35, 3.83330217503181, 0.0], [0.0, 0.0, 3.8333021749801817]]) forces = [[ 2.78763641e-09 -5.89650310e-45 -8.65813661e-09] [-2.78763641e-09 -1.20957689e-29 -8.65813661e-09] [-2.78763641e-09 2.41915378e-29 8.65813661e-09] [ 2.78763641e-09 1.20957689e-29 8.65813661e-09] [ 3.55947713e-09 -1.20957689e-29 -6.35682196e-09] [-3.55947713e-09 1.20957689e-29 -6.35682196e-09] [-3.55947713e-09 -1.20957689e-29 6.35682196e-09] [ 3.55947713e-09 -3.62873067e-29 6.35682196e-09]] stress = [-4.39539979e-10 -1.69079398e-10 -6.85021074e-10 0.00000000e+00 0.00000000e+00 -2.57295754e-33] energy per atom = -18.929097866075942 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.9932191 0.25 0.81416694] [0.83122955 0.25 0.43182403]] spacegroup = 62 cell = [[5.3671, 0, 0], [0, 3.4026, 0], [0, 0, 6.124]] ========================================= Step Time Energy fmax BFGS: 0 14:48:04 -101.146517 15.663784 BFGS: 1 14:48:04 -103.536773 15.750771 BFGS: 2 14:48:04 -105.895975 15.801438 BFGS: 3 14:48:04 -108.229648 15.814818 BFGS: 4 14:48:04 -110.524535 15.799695 BFGS: 5 14:48:04 -112.763385 15.687620 BFGS: 6 14:48:04 -114.951912 15.486943 BFGS: 7 14:48:04 -117.084268 15.179883 BFGS: 8 14:48:04 -119.151314 14.767436 BFGS: 9 14:48:04 -121.142137 14.212509 BFGS: 10 14:48:04 -123.042195 13.503893 BFGS: 11 14:48:04 -124.832442 12.622188 BFGS: 12 14:48:04 -126.495184 11.546190 BFGS: 13 14:48:04 -128.002893 10.247746 BFGS: 14 14:48:04 -129.327293 8.786653 BFGS: 15 14:48:04 -130.411405 7.175293 BFGS: 16 14:48:04 -131.235811 5.368668 BFGS: 17 14:48:05 -131.786434 4.231705 BFGS: 18 14:48:05 -132.084046 3.168371 BFGS: 19 14:48:05 -132.171390 2.693541 BFGS: 20 14:48:05 -132.183884 3.147596 BFGS: 21 14:48:05 -132.270723 2.296671 BFGS: 22 14:48:05 -132.357088 0.979135 BFGS: 23 14:48:05 -132.401286 1.005545 BFGS: 24 14:48:05 -132.443599 1.614936 BFGS: 25 14:48:05 -132.496559 2.240922 BFGS: 26 14:48:05 -132.546502 2.848001 BFGS: 27 14:48:05 -132.596085 3.327936 BFGS: 28 14:48:06 -132.686291 4.548143 BFGS: 29 14:48:06 -132.829477 5.197617 BFGS: 30 14:48:06 -133.118818 6.474036 BFGS: 31 14:48:06 -133.400289 7.572906 BFGS: 32 14:48:06 -133.665705 8.908097 BFGS: 33 14:48:06 -134.092535 6.877876 BFGS: 34 14:48:06 -134.481814 7.478821 BFGS: 35 14:48:06 -134.873361 8.034836 BFGS: 36 14:48:06 -135.241509 8.647944 BFGS: 37 14:48:06 -135.749599 8.858409 BFGS: 38 14:48:06 -136.266173 9.033415 BFGS: 39 14:48:06 -136.785232 8.932882 BFGS: 40 14:48:06 -137.441561 9.675041 BFGS: 41 14:48:06 -138.103398 10.878595 BFGS: 42 14:48:06 -138.724611 10.912694 BFGS: 43 14:48:06 -139.344084 10.893532 BFGS: 44 14:48:06 -139.957649 10.812307 BFGS: 45 14:48:06 -140.558933 10.639065 BFGS: 46 14:48:07 -141.144295 10.354720 BFGS: 47 14:48:07 -141.710704 9.969333 BFGS: 48 14:48:07 -142.244003 9.387498 BFGS: 49 14:48:07 -142.741319 8.652417 BFGS: 50 14:48:07 -143.187914 7.702686 BFGS: 51 14:48:07 -143.574335 7.131882 BFGS: 52 14:48:07 -143.884268 7.438192 BFGS: 53 14:48:07 -144.100239 7.692345 BFGS: 54 14:48:07 -144.202559 7.861225 BFGS: 55 14:48:07 -144.217444 7.978887 BFGS: 56 14:48:07 -144.249785 8.251584 BFGS: 57 14:48:07 -144.276223 8.623789 BFGS: 58 14:48:07 -144.284944 8.369575 BFGS: 59 14:48:07 -144.290230 8.335513 BFGS: 60 14:48:07 -144.291774 8.263546 BFGS: 61 14:48:07 -144.301633 7.920853 BFGS: 62 14:48:07 -144.317896 7.596534 BFGS: 63 14:48:07 -144.366281 7.479164 BFGS: 64 14:48:07 -144.469933 7.067032 BFGS: 65 14:48:07 -144.664742 6.128720 BFGS: 66 14:48:08 -144.993231 4.269773 BFGS: 67 14:48:08 -145.259208 3.802604 BFGS: 68 14:48:08 -145.425889 3.200895 BFGS: 69 14:48:08 -145.542958 2.427556 BFGS: 70 14:48:08 -145.614448 1.404589 BFGS: 71 14:48:08 -145.632245 0.494743 BFGS: 72 14:48:08 -145.636151 0.371832 BFGS: 73 14:48:08 -145.639857 0.199224 BFGS: 74 14:48:08 -145.640299 0.094610 BFGS: 75 14:48:08 -145.640405 0.014951 BFGS: 76 14:48:08 -145.640409 0.002814 BFGS: 77 14:48:08 -145.640409 0.000428 BFGS: 78 14:48:08 -145.640409 0.000053 BFGS: 79 14:48:08 -145.640409 0.000002 BFGS: 80 14:48:09 -145.640409 0.000000 BFGS: 81 14:48:09 -145.640409 0.000000 BFGS: 82 14:48:09 -145.640409 0.000000 BFGS: 83 14:48:09 -145.640409 0.000000 Minimization converged after 83 steps. Maximum force component: 2.5042684245204193e-09 eV/Angstrom Maximum stress component: 2.35281006434367e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.99076406 0.25 0.81397113] [0.50923594 0.75 0.31397113] [0.00923594 0.75 0.18602887] [0.49076406 0.25 0.68602887] [0.83780868 0.25 0.4711492 ] [0.66219132 0.75 0.9711492 ] [0.16219132 0.75 0.5288508 ] [0.33780868 0.25 0.0288508 ]] cellpar = Cell([[5.276084406820238, 6.837611719318934e-36, 0.0], [-1.860148918856128e-34, 2.3472758192679333, 0.0], [0.0, 0.0, 6.292436372086157]]) forces = [[ 3.09196404e-11 4.00707190e-47 -6.38478257e-10] [-3.09196404e-11 -1.85167413e-30 -6.38478257e-10] [-3.09196404e-11 -1.85167413e-30 6.38478257e-10] [ 3.09196404e-11 1.85167413e-30 6.38478257e-10] [ 2.50426842e-09 -3.70334826e-30 -1.58117666e-09] [-2.50426842e-09 -1.85167413e-30 -1.58117666e-09] [-2.50426842e-09 7.40669651e-30 1.58117666e-09] [ 2.50426842e-09 1.85167413e-30 1.58117666e-09]] stress = [-1.54405825e-11 -2.35281006e-10 -1.77661740e-11 0.00000000e+00 0.00000000e+00 2.46679329e-45] energy per atom = -18.205051128613007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP8_62_c_c, while relaxed is AB_tP2_123_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1