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 16:27:24 -85.638075 13.3993 BFGS: 1 16:27:24 -87.496806 13.2884 BFGS: 2 16:27:24 -89.334653 13.0938 BFGS: 3 16:27:24 -91.155490 12.8266 BFGS: 4 16:27:24 -92.949464 12.4438 BFGS: 5 16:27:24 -94.626270 11.9643 BFGS: 6 16:27:24 -96.171303 11.5883 BFGS: 7 16:27:24 -97.583712 11.3022 BFGS: 8 16:27:24 -98.858026 10.9600 BFGS: 9 16:27:24 -100.002595 10.5884 BFGS: 10 16:27:24 -101.018217 10.2032 BFGS: 11 16:27:24 -101.917514 9.8615 BFGS: 12 16:27:24 -102.711884 9.4970 BFGS: 13 16:27:24 -103.417794 9.1838 BFGS: 14 16:27:24 -104.052244 8.8923 BFGS: 15 16:27:24 -104.631841 8.6363 BFGS: 16 16:27:24 -105.171596 8.4220 BFGS: 17 16:27:24 -105.686104 8.2506 BFGS: 18 16:27:24 -106.186990 8.1161 BFGS: 19 16:27:24 -106.683128 8.0098 BFGS: 20 16:27:24 -107.179496 7.9093 BFGS: 21 16:27:24 -107.685307 7.8768 BFGS: 22 16:27:24 -108.202424 7.8799 BFGS: 23 16:27:24 -108.742046 7.9593 BFGS: 24 16:27:24 -109.311850 8.0978 BFGS: 25 16:27:24 -109.920720 8.2927 BFGS: 26 16:27:24 -110.574763 8.5465 BFGS: 27 16:27:25 -111.280374 8.8880 BFGS: 28 16:27:25 -112.039737 9.2474 BFGS: 29 16:27:25 -112.856189 9.6647 BFGS: 30 16:27:25 -113.725201 10.1241 BFGS: 31 16:27:25 -114.459714 10.3866 BFGS: 32 16:27:25 -115.463889 10.8603 BFGS: 33 16:27:25 -116.511478 11.4080 BFGS: 34 16:27:25 -117.609108 11.9239 BFGS: 35 16:27:25 -118.762365 12.4581 BFGS: 36 16:27:25 -119.967459 13.0081 BFGS: 37 16:27:25 -121.221741 13.5230 BFGS: 38 16:27:25 -122.526993 14.0345 BFGS: 39 16:27:25 -123.879596 14.5292 BFGS: 40 16:27:25 -125.276159 14.9792 BFGS: 41 16:27:25 -126.716885 15.3966 BFGS: 42 16:27:25 -128.195234 15.7622 BFGS: 43 16:27:25 -129.707832 16.0713 BFGS: 44 16:27:25 -131.246246 16.3038 BFGS: 45 16:27:25 -132.806432 16.4693 BFGS: 46 16:27:25 -134.386078 16.6267 BFGS: 47 16:27:25 -135.975863 16.6997 BFGS: 48 16:27:25 -137.573600 16.5709 BFGS: 49 16:27:25 -139.075080 15.6834 BFGS: 50 16:27:25 -140.676854 15.0086 BFGS: 51 16:27:25 -142.106778 13.5517 BFGS: 52 16:27:25 -143.608552 12.2653 BFGS: 53 16:27:25 -144.907400 10.0332 BFGS: 54 16:27:25 -146.228887 7.5489 BFGS: 55 16:27:25 -147.533131 5.4559 BFGS: 56 16:27:26 -148.633643 6.1228 BFGS: 57 16:27:26 -149.509817 5.9954 BFGS: 58 16:27:26 -150.245912 4.8715 BFGS: 59 16:27:26 -150.667716 3.9522 BFGS: 60 16:27:26 -150.743026 3.3432 BFGS: 61 16:27:26 -150.940852 2.7770 BFGS: 62 16:27:26 -151.059620 2.8948 BFGS: 63 16:27:26 -151.157760 2.9481 BFGS: 64 16:27:26 -151.246667 2.8553 BFGS: 65 16:27:26 -151.321294 2.5750 BFGS: 66 16:27:26 -151.374673 2.0361 BFGS: 67 16:27:26 -151.401362 1.3541 BFGS: 68 16:27:26 -151.413625 0.8188 BFGS: 69 16:27:26 -151.424308 0.3318 BFGS: 70 16:27:26 -151.430189 0.1635 BFGS: 71 16:27:26 -151.432359 0.1483 BFGS: 72 16:27:26 -151.432706 0.0838 BFGS: 73 16:27:26 -151.432779 0.0151 BFGS: 74 16:27:26 -151.432783 0.0031 BFGS: 75 16:27:26 -151.432783 0.0006 BFGS: 76 16:27:26 -151.432783 0.0000 BFGS: 77 16:27:26 -151.432783 0.0000 BFGS: 78 16:27:26 -151.432783 0.0000 BFGS: 79 16:27:27 -151.432783 0.0000 BFGS: 80 16:27:27 -151.432783 0.0000 Minimization converged after 80 steps. Maximum force component: 8.65818700180657e-09 eV/Angstrom Maximum stress component: 6.850262270022129e-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] [3.61865132e-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([[4.998903764633018, 8.369668484521978e-35, 0.0], [-3.272227530429199e-35, 3.83330217503181, 0.0], [0.0, 0.0, 3.8333021749801808]]) forces = [[ 2.78761766e-09 4.66731043e-44 -8.65818700e-09] [-2.78761766e-09 -2.41915378e-29 -8.65818700e-09] [-2.78761766e-09 -4.66731043e-44 8.65818700e-09] [ 2.78761766e-09 2.41915378e-29 8.65818700e-09] [ 3.55946752e-09 -6.04788445e-30 -6.35681813e-09] [-3.55946752e-09 -6.04788445e-30 -6.35681813e-09] [-3.55946752e-09 -6.04788445e-30 6.35681813e-09] [ 3.55946752e-09 6.04788445e-30 6.35681813e-09]] stress = [-4.39541469e-10 -1.69078773e-10 -6.85026227e-10 0.00000000e+00 0.00000000e+00 -2.90336081e-45] energy per atom = -18.92909786607593 =============================================== ==== 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 16:27:28 -101.146517 15.6638 BFGS: 1 16:27:29 -103.536773 15.7508 BFGS: 2 16:27:29 -105.895975 15.8014 BFGS: 3 16:27:29 -108.229648 15.8148 BFGS: 4 16:27:29 -110.524535 15.7997 BFGS: 5 16:27:29 -112.763385 15.6876 BFGS: 6 16:27:29 -114.951912 15.4869 BFGS: 7 16:27:29 -117.084268 15.1799 BFGS: 8 16:27:29 -119.151314 14.7674 BFGS: 9 16:27:29 -121.142137 14.2125 BFGS: 10 16:27:29 -123.042195 13.5039 BFGS: 11 16:27:29 -124.832442 12.6222 BFGS: 12 16:27:29 -126.495184 11.5462 BFGS: 13 16:27:29 -128.002893 10.2477 BFGS: 14 16:27:29 -129.327293 8.7867 BFGS: 15 16:27:29 -130.411405 7.1753 BFGS: 16 16:27:29 -131.235811 5.3687 BFGS: 17 16:27:29 -131.786434 4.2317 BFGS: 18 16:27:29 -132.084046 3.1684 BFGS: 19 16:27:29 -132.171390 2.6935 BFGS: 20 16:27:29 -132.183884 3.1476 BFGS: 21 16:27:29 -132.270723 2.2967 BFGS: 22 16:27:29 -132.357088 0.9791 BFGS: 23 16:27:29 -132.401286 1.0055 BFGS: 24 16:27:29 -132.443599 1.6149 BFGS: 25 16:27:29 -132.496559 2.2409 BFGS: 26 16:27:29 -132.546502 2.8480 BFGS: 27 16:27:30 -132.596085 3.3279 BFGS: 28 16:27:30 -132.686291 4.5481 BFGS: 29 16:27:30 -132.829477 5.1976 BFGS: 30 16:27:30 -133.118818 6.4740 BFGS: 31 16:27:30 -133.400289 7.5729 BFGS: 32 16:27:30 -133.665705 8.9081 BFGS: 33 16:27:30 -134.092535 6.8779 BFGS: 34 16:27:30 -134.481814 7.4788 BFGS: 35 16:27:30 -134.873361 8.0348 BFGS: 36 16:27:30 -135.241509 8.6479 BFGS: 37 16:27:30 -135.749599 8.8584 BFGS: 38 16:27:31 -136.266173 9.0334 BFGS: 39 16:27:31 -136.785226 8.9329 BFGS: 40 16:27:31 -137.441556 9.6750 BFGS: 41 16:27:31 -138.103402 10.8786 BFGS: 42 16:27:31 -138.724616 10.9127 BFGS: 43 16:27:31 -139.344089 10.8935 BFGS: 44 16:27:31 -139.957661 10.8123 BFGS: 45 16:27:31 -140.558960 10.6391 BFGS: 46 16:27:31 -141.144351 10.3549 BFGS: 47 16:27:31 -141.710807 9.9696 BFGS: 48 16:27:31 -142.244177 9.3879 BFGS: 49 16:27:31 -142.741588 8.6530 BFGS: 50 16:27:32 -143.188306 7.7035 BFGS: 51 16:27:32 -143.574874 7.1297 BFGS: 52 16:27:32 -143.884967 7.4356 BFGS: 53 16:27:32 -144.101075 7.6894 BFGS: 54 16:27:32 -144.203395 7.8583 BFGS: 55 16:27:32 -144.217998 7.9778 BFGS: 56 16:27:32 -144.249035 8.2451 BFGS: 57 16:27:32 -144.274723 8.6190 BFGS: 58 16:27:32 -144.283011 8.3647 BFGS: 59 16:27:32 -144.288046 8.3292 BFGS: 60 16:27:32 -144.289490 8.2634 BFGS: 61 16:27:32 -144.300501 7.9009 BFGS: 62 16:27:32 -144.318931 7.6348 BFGS: 63 16:27:32 -144.372939 7.5164 BFGS: 64 16:27:32 -144.487267 7.0716 BFGS: 65 16:27:32 -144.698962 6.0365 BFGS: 66 16:27:32 -145.069903 4.4303 BFGS: 67 16:27:32 -145.285005 4.0162 BFGS: 68 16:27:32 -145.440142 3.3581 BFGS: 69 16:27:32 -145.553418 2.4366 BFGS: 70 16:27:32 -145.619028 1.0943 BFGS: 71 16:27:32 -145.630394 0.5709 BFGS: 72 16:27:32 -145.636971 0.3791 BFGS: 73 16:27:32 -145.639840 0.1766 BFGS: 74 16:27:32 -145.640355 0.0529 BFGS: 75 16:27:32 -145.640406 0.0105 BFGS: 76 16:27:33 -145.640409 0.0030 BFGS: 77 16:27:33 -145.640409 0.0005 BFGS: 78 16:27:33 -145.640409 0.0001 BFGS: 79 16:27:33 -145.640409 0.0000 BFGS: 80 16:27:33 -145.640409 0.0000 BFGS: 81 16:27:33 -145.640409 0.0000 BFGS: 82 16:27:33 -145.640409 0.0000 BFGS: 83 16:27:33 -145.640409 0.0000 Minimization converged after 83 steps. Maximum force component: 2.6788373879988846e-09 eV/Angstrom Maximum stress component: 4.1665808362409055e-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([[5.276084406798754, 1.0767995216243986e-34, 0.0], [-1.5646190438159668e-34, 2.347275819342543, 0.0], [0.0, 0.0, 6.292436372023053]]) forces = [[ 3.81079123e-12 7.77746877e-47 8.73656681e-10] [-3.81079123e-12 -4.62918532e-31 8.73656681e-10] [-3.81079123e-12 9.25837064e-31 -8.73656681e-10] [ 3.81079123e-12 4.62918532e-31 -8.73656681e-10] [-2.67883739e-09 -2.77751119e-30 1.09887208e-09] [ 2.67883739e-09 1.85167413e-30 1.09887208e-09] [ 2.67883739e-09 9.25837064e-31 -1.09887208e-09] [-2.67883739e-09 1.85167413e-30 -1.09887208e-09]] stress = [-2.88393402e-11 4.16658084e-10 -3.79677919e-11 0.00000000e+00 0.00000000e+00 -3.18489103e-32] energy per atom = -18.20505112861307 =============================================== 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