element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.9060262', '2.7005411', '0.65105974', '0.94598855'] Parameter values for parameter set 1: ['5.150373', '2.7010883', '0.64620856', '0.55367123'] Parameter values for parameter set 2: ['4.9554583', '2.5440558', '0.33966521', '0.56645737'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.65105974] [0.69598855 0. 0.25 ]] spacegroup = 167 cell = [[4.906, 0, 0], [-2.453, 4.2487206309665, 0], [0, 0, 13.2489]] ========================================= Step Time Energy fmax BFGS: 0 15:37:45 -272.887134 3.8844 BFGS: 1 15:37:45 -272.257606 8.5450 BFGS: 2 15:37:45 -274.974920 3.4163 BFGS: 3 15:37:45 -275.821427 3.1923 BFGS: 4 15:37:45 -276.665395 2.9964 BFGS: 5 15:37:45 -277.547847 2.9461 BFGS: 6 15:37:45 -278.534517 2.9151 BFGS: 7 15:37:45 -279.708712 2.9031 BFGS: 8 15:37:45 -281.182325 2.9299 BFGS: 9 15:37:45 -283.086251 3.0316 BFGS: 10 15:37:45 -285.508135 3.3787 BFGS: 11 15:37:45 -288.446402 3.9653 BFGS: 12 15:37:45 -291.807941 4.6779 BFGS: 13 15:37:45 -295.471108 5.4631 BFGS: 14 15:37:45 -299.354412 6.2839 BFGS: 15 15:37:45 -303.441907 7.1349 BFGS: 16 15:37:45 -307.771052 8.0044 BFGS: 17 15:37:45 -312.437309 8.9003 BFGS: 18 15:37:45 -317.579862 9.8480 BFGS: 19 15:37:45 -323.385769 10.8614 BFGS: 20 15:37:45 -330.112725 11.9500 BFGS: 21 15:37:45 -338.086951 13.1030 BFGS: 22 15:37:45 -347.659566 14.2696 BFGS: 23 15:37:45 -359.003166 15.2454 BFGS: 24 15:37:45 -371.375549 15.5510 BFGS: 25 15:37:45 -379.879379 14.6704 BFGS: 26 15:37:46 -383.047583 13.8921 BFGS: 27 15:37:46 -384.933327 13.4566 BFGS: 28 15:37:46 -386.558944 13.1747 BFGS: 29 15:37:46 -388.105597 12.9640 BFGS: 30 15:37:46 -389.624833 12.7898 BFGS: 31 15:37:46 -391.130676 12.6376 BFGS: 32 15:37:46 -392.630143 12.4990 BFGS: 33 15:37:46 -394.126543 12.3768 BFGS: 34 15:37:46 -395.620579 12.2515 BFGS: 35 15:37:46 -397.112584 12.1285 BFGS: 36 15:37:46 -398.602190 12.0112 BFGS: 37 15:37:46 -400.090564 11.8869 BFGS: 38 15:37:46 -401.574933 11.7601 BFGS: 39 15:37:46 -403.054470 11.6294 BFGS: 40 15:37:46 -404.528188 11.4937 BFGS: 41 15:37:46 -405.994994 11.3520 BFGS: 42 15:37:46 -407.453707 11.2032 BFGS: 43 15:37:46 -408.903071 11.0465 BFGS: 44 15:37:46 -410.341865 10.8817 BFGS: 45 15:37:46 -411.768370 10.7066 BFGS: 46 15:37:46 -413.181554 10.5210 BFGS: 47 15:37:46 -414.579720 10.3241 BFGS: 48 15:37:46 -415.961297 10.1216 BFGS: 49 15:37:46 -417.325669 9.9285 BFGS: 50 15:37:46 -418.668404 9.6936 BFGS: 51 15:37:46 -419.989435 9.4441 BFGS: 52 15:37:47 -421.287276 9.1892 BFGS: 53 15:37:47 -422.560978 8.9085 BFGS: 54 15:37:47 -423.805409 8.6111 BFGS: 55 15:37:47 -425.019436 8.3052 BFGS: 56 15:37:47 -426.200117 7.9726 BFGS: 57 15:37:47 -427.343391 7.6203 BFGS: 58 15:37:47 -428.434561 7.2517 BFGS: 59 15:37:47 -429.456724 6.8819 BFGS: 60 15:37:47 -430.411756 6.4916 BFGS: 61 15:37:47 -431.298516 6.0909 BFGS: 62 15:37:47 -432.118295 5.6892 BFGS: 63 15:37:47 -432.871647 5.2683 BFGS: 64 15:37:47 -433.558541 4.8399 BFGS: 65 15:37:47 -434.179412 4.3997 BFGS: 66 15:37:47 -434.734617 3.9498 BFGS: 67 15:37:47 -435.224815 3.4969 BFGS: 68 15:37:47 -435.650166 3.0273 BFGS: 69 15:37:47 -436.011528 2.5488 BFGS: 70 15:37:47 -436.307062 2.0637 BFGS: 71 15:37:47 -436.537543 1.5638 BFGS: 72 15:37:47 -436.702421 1.0530 BFGS: 73 15:37:47 -436.801317 0.5320 BFGS: 74 15:37:47 -436.834456 0.1528 BFGS: 75 15:37:48 -436.834645 0.1252 BFGS: 76 15:37:48 -436.834990 0.0124 BFGS: 77 15:37:48 -436.834997 0.0104 BFGS: 78 15:37:48 -436.835002 0.0133 BFGS: 79 15:37:48 -436.835006 0.0099 BFGS: 80 15:37:48 -436.835008 0.0031 BFGS: 81 15:37:48 -436.835008 0.0003 BFGS: 82 15:37:48 -436.835008 0.0000 BFGS: 83 15:37:48 -436.835008 0.0000 BFGS: 84 15:37:48 -436.835008 0.0000 BFGS: 85 15:37:48 -436.835008 0.0000 Minimization converged after 85 steps. Maximum force component: 9.288684046610208e-10 eV/Angstrom Maximum stress component: 5.724245974874834e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.00000000e+00 6.01652177e-01] [1.00000000e+00 1.00000000e+00 8.98347823e-01] [6.66666667e-01 3.33333333e-01 9.34985510e-01] [6.66666667e-01 3.33333333e-01 2.31681157e-01] [3.33333333e-01 6.66666667e-01 2.68318843e-01] [3.33333333e-01 6.66666667e-01 5.65014490e-01] [5.86195912e-18 6.80507453e-17 3.98347823e-01] [1.88614764e-17 0.00000000e+00 1.01652177e-01] [6.66666667e-01 3.33333333e-01 7.31681157e-01] [6.66666667e-01 3.33333333e-01 4.34985510e-01] [3.33333333e-01 6.66666667e-01 6.50144900e-02] [3.33333333e-01 6.66666667e-01 7.68318843e-01] [8.26047405e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 8.26047405e-01 2.50000000e-01] [1.73952595e-01 1.73952595e-01 2.50000000e-01] [4.92714071e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.59380738e-01 5.83333333e-01] [8.40619262e-01 5.07285929e-01 5.83333333e-01] [1.59380738e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.92714071e-01 9.16666667e-01] [5.07285929e-01 8.40619262e-01 9.16666667e-01] [1.73952595e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.73952595e-01 7.50000000e-01] [8.26047405e-01 8.26047405e-01 7.50000000e-01] [8.40619262e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.07285929e-01 8.33333333e-02] [4.92714071e-01 1.59380738e-01 8.33333333e-02] [5.07285929e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.40619262e-01 4.16666667e-01] [1.59380738e-01 4.92714071e-01 4.16666667e-01]] cellpar = Cell([[4.3267590472484905, -1.452031054197909e-16, 1.0954185833188404e-15], [-2.163379523624246, 3.74708325097136, 2.9788928554085077e-15], [3.3474730677787785e-15, 1.1455273447092489e-14, 11.981062539927574]]) forces = [[-1.54152977e-25 -5.27522927e-25 -5.51737237e-10] [ 1.54165871e-25 5.27524241e-25 5.51737237e-10] [-1.54157528e-25 -5.27524241e-25 -5.51737237e-10] [ 1.54156769e-25 5.27526869e-25 5.51737237e-10] [-1.54153735e-25 -5.27524241e-25 -5.51737237e-10] [ 1.54165871e-25 5.27524241e-25 5.51737237e-10] [ 1.54162079e-25 5.27516359e-25 5.51737237e-10] [-1.54161320e-25 -5.27526869e-25 -5.51737237e-10] [ 1.54164354e-25 5.27521614e-25 5.51737237e-10] [-1.54164354e-25 -5.27526869e-25 -5.51737237e-10] [ 1.54163596e-25 5.27518986e-25 5.51737237e-10] [-1.54162837e-25 -5.27529496e-25 -5.51737237e-10] [ 9.28868405e-10 -3.11774500e-26 2.35168604e-25] [-4.64434202e-10 8.04423635e-10 6.39521163e-25] [-4.64434202e-10 -8.04423635e-10 -8.74639360e-25] [ 9.28868405e-10 -3.11774500e-26 2.35170705e-25] [-4.64434202e-10 8.04423635e-10 6.39498060e-25] [-4.64434202e-10 -8.04423635e-10 -8.74679266e-25] [ 9.28868405e-10 -3.11774500e-26 2.35172805e-25] [-4.64434202e-10 8.04423635e-10 6.39495960e-25] [-4.64434202e-10 -8.04423635e-10 -8.74630959e-25] [-9.28868405e-10 3.11774500e-26 -2.35190658e-25] [ 4.64434202e-10 -8.04423635e-10 -6.39505280e-25] [ 4.64434202e-10 8.04423635e-10 8.74693706e-25] [-9.28868405e-10 3.11721950e-26 -2.35202209e-25] [ 4.64434202e-10 -8.04423635e-10 -6.39498060e-25] [ 4.64434202e-10 8.04423635e-10 8.74731774e-25] [-9.28868405e-10 3.11748225e-26 -2.35157184e-25] [ 4.64434202e-10 -8.04423635e-10 -6.39493859e-25] [ 4.64434202e-10 8.04423635e-10 8.74705520e-25]] stress = [-5.72424597e-11 -5.72424597e-11 -1.51078830e-11 7.76765477e-26 4.70224015e-27 -2.48955026e-26] energy per atom = -14.561166942546684 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.64620856] [0.69632877 0. 0.25 ]] spacegroup = 167 cell = [[5.1504, 0, 0], [-2.5752, 4.4603772396514, 0], [0, 0, 13.9116]] ========================================= Step Time Energy fmax BFGS: 0 15:37:49 -241.297516 8.7284 BFGS: 1 15:37:49 -245.720269 8.5056 BFGS: 2 15:37:49 -248.097878 8.2802 BFGS: 3 15:37:49 -249.779560 8.2372 BFGS: 4 15:37:49 -251.185222 8.1608 BFGS: 5 15:37:49 -252.457340 8.0710 BFGS: 6 15:37:49 -253.655511 7.9755 BFGS: 7 15:37:50 -254.808149 7.8752 BFGS: 8 15:37:50 -255.929861 7.7721 BFGS: 9 15:37:50 -257.028900 7.6663 BFGS: 10 15:37:50 -258.110709 7.5645 BFGS: 11 15:37:50 -259.177190 7.4534 BFGS: 12 15:37:50 -260.230762 7.3463 BFGS: 13 15:37:50 -261.271875 7.2361 BFGS: 14 15:37:50 -262.302285 7.1229 BFGS: 15 15:37:50 -263.324141 6.9990 BFGS: 16 15:37:50 -264.334106 6.8716 BFGS: 17 15:37:50 -265.332333 6.7407 BFGS: 18 15:37:50 -266.319118 6.6065 BFGS: 19 15:37:50 -267.295010 6.4695 BFGS: 20 15:37:50 -268.260920 6.3303 BFGS: 21 15:37:50 -269.218676 6.1986 BFGS: 22 15:37:50 -270.170201 6.0582 BFGS: 23 15:37:50 -271.120187 5.9342 BFGS: 24 15:37:50 -272.070929 5.7987 BFGS: 25 15:37:50 -273.025062 5.6713 BFGS: 26 15:37:50 -273.985841 5.5464 BFGS: 27 15:37:50 -274.954263 5.4273 BFGS: 28 15:37:50 -275.953727 5.3260 BFGS: 29 15:37:50 -277.015219 5.2574 BFGS: 30 15:37:50 -278.178669 5.2389 BFGS: 31 15:37:50 -279.486115 5.2858 BFGS: 32 15:37:50 -280.970853 5.4063 BFGS: 33 15:37:50 -282.652999 5.6007 BFGS: 34 15:37:50 -284.543186 5.8655 BFGS: 35 15:37:51 -286.647975 6.1987 BFGS: 36 15:37:51 -288.969649 6.5894 BFGS: 37 15:37:51 -291.514232 7.0368 BFGS: 38 15:37:51 -294.289850 7.5375 BFGS: 39 15:37:51 -297.312541 8.0898 BFGS: 40 15:37:51 -300.610419 8.6932 BFGS: 41 15:37:51 -304.228558 9.3604 BFGS: 42 15:37:51 -308.227906 10.0784 BFGS: 43 15:37:51 -312.699983 10.8689 BFGS: 44 15:37:51 -317.751871 11.7152 BFGS: 45 15:37:51 -323.538990 12.6269 BFGS: 46 15:37:51 -330.228607 13.5901 BFGS: 47 15:37:51 -338.004765 14.5713 BFGS: 48 15:37:51 -347.053558 15.4984 BFGS: 49 15:37:51 -357.512368 16.2155 BFGS: 50 15:37:51 -368.799944 16.2231 BFGS: 51 15:37:51 -375.085298 15.5298 BFGS: 52 15:37:51 -377.978065 15.0925 BFGS: 53 15:37:51 -380.109678 14.8596 BFGS: 54 15:37:51 -382.009453 14.6684 BFGS: 55 15:37:51 -383.813314 14.5141 BFGS: 56 15:37:51 -385.567045 14.3803 BFGS: 57 15:37:51 -387.291106 14.2581 BFGS: 58 15:37:51 -388.995897 14.1422 BFGS: 59 15:37:51 -390.687150 14.0290 BFGS: 60 15:37:51 -392.368418 13.9243 BFGS: 61 15:37:51 -394.041301 13.8096 BFGS: 62 15:37:52 -395.707638 13.6920 BFGS: 63 15:37:52 -397.369877 13.5684 BFGS: 64 15:37:52 -399.025434 13.4383 BFGS: 65 15:37:52 -400.673961 13.3005 BFGS: 66 15:37:52 -402.315558 13.1597 BFGS: 67 15:37:52 -403.950090 13.0033 BFGS: 68 15:37:52 -405.575370 12.8361 BFGS: 69 15:37:52 -407.190345 12.6572 BFGS: 70 15:37:52 -408.793802 12.4655 BFGS: 71 15:37:52 -410.384463 12.2610 BFGS: 72 15:37:52 -411.960554 12.0413 BFGS: 73 15:37:52 -413.520677 11.8060 BFGS: 74 15:37:52 -415.062846 11.5543 BFGS: 75 15:37:52 -416.586189 11.3176 BFGS: 76 15:37:52 -418.084306 11.0360 BFGS: 77 15:37:52 -419.525988 10.7376 BFGS: 78 15:37:52 -420.910604 10.4361 BFGS: 79 15:37:52 -422.237811 10.1157 BFGS: 80 15:37:52 -423.502509 9.7843 BFGS: 81 15:37:52 -424.710288 9.4514 BFGS: 82 15:37:52 -425.853887 9.1021 BFGS: 83 15:37:52 -426.942390 8.7418 BFGS: 84 15:37:52 -427.975538 8.3709 BFGS: 85 15:37:52 -428.953454 7.9894 BFGS: 86 15:37:52 -429.876947 7.6074 BFGS: 87 15:37:53 -430.746981 7.2037 BFGS: 88 15:37:53 -431.562764 6.7975 BFGS: 89 15:37:53 -432.325237 6.3695 BFGS: 90 15:37:53 -433.033215 5.9279 BFGS: 91 15:37:53 -433.686431 5.4742 BFGS: 92 15:37:53 -434.283603 5.0028 BFGS: 93 15:37:53 -434.824037 4.5136 BFGS: 94 15:37:53 -435.306878 4.0118 BFGS: 95 15:37:53 -435.730122 3.4830 BFGS: 96 15:37:53 -436.090212 2.9284 BFGS: 97 15:37:53 -436.385213 2.3470 BFGS: 98 15:37:53 -436.611006 1.7235 BFGS: 99 15:37:53 -436.761735 1.0497 BFGS: 100 15:37:53 -436.828565 0.2955 BFGS: 101 15:37:53 -436.831580 0.1833 BFGS: 102 15:37:53 -436.832953 0.1303 BFGS: 103 15:37:53 -436.834643 0.0852 BFGS: 104 15:37:53 -436.834897 0.0514 BFGS: 105 15:37:53 -436.834963 0.0378 BFGS: 106 15:37:53 -436.834992 0.0193 BFGS: 107 15:37:53 -436.835006 0.0041 BFGS: 108 15:37:53 -436.835008 0.0009 BFGS: 109 15:37:54 -436.835008 0.0001 BFGS: 110 15:37:54 -436.835008 0.0000 BFGS: 111 15:37:54 -436.835008 0.0000 BFGS: 112 15:37:54 -436.835008 0.0000 BFGS: 113 15:37:54 -436.835008 0.0000 BFGS: 114 15:37:54 -436.835008 0.0000 BFGS: 115 15:37:54 -436.835008 0.0000 Minimization converged after 115 steps. Maximum force component: 8.207366526389017e-09 eV/Angstrom Maximum stress component: 7.07330438648224e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.10203998e-31 2.52231800e-31 6.01652177e-01] [1.58347171e-31 3.12537580e-31 8.98347823e-01] [6.66666667e-01 3.33333333e-01 9.34985510e-01] [6.66666667e-01 3.33333333e-01 2.31681157e-01] [3.33333333e-01 6.66666667e-01 2.68318843e-01] [3.33333333e-01 6.66666667e-01 5.65014490e-01] [0.00000000e+00 9.95631504e-17 3.98347823e-01] [0.00000000e+00 6.82450539e-32 1.01652177e-01] [6.66666667e-01 3.33333333e-01 7.31681157e-01] [6.66666667e-01 3.33333333e-01 4.34985510e-01] [3.33333333e-01 6.66666667e-01 6.50144900e-02] [3.33333333e-01 6.66666667e-01 7.68318843e-01] [8.26047405e-01 7.85931280e-32 2.50000000e-01] [1.00000000e+00 8.26047405e-01 2.50000000e-01] [1.73952595e-01 1.73952595e-01 2.50000000e-01] [4.92714071e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.59380738e-01 5.83333333e-01] [8.40619262e-01 5.07285929e-01 5.83333333e-01] [1.59380738e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.92714071e-01 9.16666667e-01] [5.07285929e-01 8.40619262e-01 9.16666667e-01] [1.73952595e-01 2.85943939e-31 7.50000000e-01] [1.00000000e+00 1.73952595e-01 7.50000000e-01] [8.26047405e-01 8.26047405e-01 7.50000000e-01] [8.40619262e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.07285929e-01 8.33333333e-02] [4.92714071e-01 1.59380738e-01 8.33333333e-02] [5.07285929e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.40619262e-01 4.16666667e-01] [1.59380738e-01 4.92714071e-01 4.16666667e-01]] cellpar = Cell([[4.326759047263858, -2.1179079210770727e-17, 1.0585673213826056e-28], [-2.163379523631929, 3.7470832509846725, 2.116276116285782e-28], [2.939335402991228e-28, 8.469337748002063e-28, 11.981062539922972]]) forces = [[-3.79245667e-30 -3.94123648e-30 2.33675938e-09] [-5.73281339e-38 -2.62749126e-30 -2.33675938e-09] [-3.03396533e-30 -5.25498203e-30 2.33675938e-09] [ 1.04292554e-30 -8.21091133e-31 -2.33675938e-09] [ 3.03396544e-30 -5.25498203e-30 2.33675938e-09] [-5.73281339e-38 -1.65184051e-37 -2.33675938e-09] [ 9.10189610e-30 -5.25498236e-30 -2.33675938e-09] [ 1.94363413e-30 -2.62749093e-30 2.33675938e-09] [-3.79245679e-30 3.94123648e-30 -2.33675938e-09] [ 5.73281339e-38 2.62749126e-30 2.33675938e-09] [ 3.41321100e-30 -5.25498236e-30 -2.33675938e-09] [ 5.73281339e-38 1.65184051e-37 2.33675938e-09] [-8.20736653e-09 4.01742884e-26 -2.00798101e-37] [ 4.10368326e-09 -7.10778791e-09 -8.40123759e-30] [ 4.10368326e-09 7.10778791e-09 2.52037122e-29] [-8.20736653e-09 4.01742884e-26 1.05015445e-30] [ 4.10368326e-09 -7.10778791e-09 -6.30092830e-30] [ 4.10368326e-09 7.10778791e-09 -5.25077264e-30] [-8.20736653e-09 4.01742884e-26 -4.20061880e-30] [ 4.10368326e-09 -7.10778791e-09 -1.05015469e-29] [ 4.10368326e-09 7.10778791e-09 2.94043308e-29] [ 8.20736653e-09 -4.01742884e-26 -1.57523195e-29] [-4.10368326e-09 7.10778791e-09 -2.62538261e-31] [-4.10368326e-09 -7.10778791e-09 -3.15046455e-30] [ 8.20736653e-09 -4.01742884e-26 6.30092809e-30] [-4.10368326e-09 7.10778791e-09 -1.05015461e-29] [-4.10368326e-09 -7.10778791e-09 -6.30092850e-30] [ 8.20736653e-09 -4.01742884e-26 -1.49647035e-29] [-4.10368326e-09 7.10778791e-09 -5.77585017e-30] [-4.10368326e-09 -7.10778791e-09 -1.10266244e-29]] stress = [-5.85595880e-11 -5.85595880e-11 7.07330439e-11 -3.12387185e-32 -5.41066509e-32 -3.07945993e-26] energy per atom = -14.561166942546333 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.83966521] [0.68354263 0. 0.25 ]] spacegroup = 167 cell = [[4.9555, 0, 0], [-2.47775, 4.2915888884538, 0], [0, 0, 12.607]] ========================================= Step Time Energy fmax BFGS: 0 15:37:55 -258.021354 28.4396 BFGS: 1 15:37:55 -268.899236 8.9213 BFGS: 2 15:37:55 -273.662263 5.7634 BFGS: 3 15:37:55 -276.344798 4.2842 BFGS: 4 15:37:55 -278.152741 3.5925 BFGS: 5 15:37:55 -279.723396 3.4496 BFGS: 6 15:37:55 -281.224594 3.6351 BFGS: 7 15:37:55 -282.867380 3.8200 BFGS: 8 15:37:55 -284.799518 3.9641 BFGS: 9 15:37:55 -287.145197 4.0989 BFGS: 10 15:37:55 -290.018104 4.2193 BFGS: 11 15:37:55 -293.497757 4.3063 BFGS: 12 15:37:55 -297.244620 4.8840 BFGS: 13 15:37:56 -301.127392 5.7666 BFGS: 14 15:37:56 -305.076427 6.6490 BFGS: 15 15:37:56 -309.085830 7.5297 BFGS: 16 15:37:56 -313.202128 8.3992 BFGS: 17 15:37:56 -317.509259 9.2802 BFGS: 18 15:37:56 -322.136176 10.2029 BFGS: 19 15:37:56 -327.268156 11.1676 BFGS: 20 15:37:56 -333.157913 12.2032 BFGS: 21 15:37:56 -340.159477 13.3129 BFGS: 22 15:37:56 -348.697420 14.4553 BFGS: 23 15:37:56 -359.099317 15.4752 BFGS: 24 15:37:56 -370.971499 15.9264 BFGS: 25 15:37:56 -380.117234 15.0945 BFGS: 26 15:37:56 -383.298637 14.3928 BFGS: 27 15:37:56 -385.180647 14.0953 BFGS: 28 15:37:56 -386.783810 13.9249 BFGS: 29 15:37:56 -388.284674 13.8013 BFGS: 30 15:37:56 -389.735519 13.7000 BFGS: 31 15:37:56 -391.156994 13.6105 BFGS: 32 15:37:56 -392.558790 13.5274 BFGS: 33 15:37:56 -393.948708 13.4805 BFGS: 34 15:37:56 -395.326750 13.4011 BFGS: 35 15:37:56 -396.695445 13.3301 BFGS: 36 15:37:56 -398.055797 13.2484 BFGS: 37 15:37:56 -399.407382 13.1634 BFGS: 38 15:37:56 -400.750327 13.0746 BFGS: 39 15:37:57 -402.084945 12.9860 BFGS: 40 15:37:57 -403.412702 12.8876 BFGS: 41 15:37:57 -404.730778 12.7833 BFGS: 42 15:37:57 -406.038736 12.6725 BFGS: 43 15:37:57 -407.335980 12.5548 BFGS: 44 15:37:57 -408.621841 12.4296 BFGS: 45 15:37:57 -409.895578 12.2964 BFGS: 46 15:37:57 -411.156383 12.1546 BFGS: 47 15:37:57 -412.403390 12.0039 BFGS: 48 15:37:57 -413.635673 11.8436 BFGS: 49 15:37:57 -414.852252 11.6733 BFGS: 50 15:37:57 -416.052091 11.4926 BFGS: 51 15:37:57 -417.234100 11.3009 BFGS: 52 15:37:57 -418.397338 11.1043 BFGS: 53 15:37:57 -419.540895 10.8927 BFGS: 54 15:37:57 -420.663577 10.6654 BFGS: 55 15:37:57 -421.763454 10.4248 BFGS: 56 15:37:57 -422.841683 10.2038 BFGS: 57 15:37:57 -423.894480 9.9353 BFGS: 58 15:37:57 -424.920556 9.6531 BFGS: 59 15:37:57 -425.918114 9.3554 BFGS: 60 15:37:57 -426.885583 9.0420 BFGS: 61 15:37:57 -427.821261 8.7122 BFGS: 62 15:37:57 -428.723385 8.3654 BFGS: 63 15:37:58 -429.590505 8.0054 BFGS: 64 15:37:58 -430.420242 7.6226 BFGS: 65 15:37:58 -431.210826 7.2233 BFGS: 66 15:37:58 -431.961097 6.8119 BFGS: 67 15:37:58 -432.667788 6.3696 BFGS: 68 15:37:58 -433.329340 5.9155 BFGS: 69 15:37:58 -433.942730 5.4323 BFGS: 70 15:37:58 -434.506525 4.9246 BFGS: 71 15:37:58 -435.016624 4.3921 BFGS: 72 15:37:58 -435.470675 3.8422 BFGS: 73 15:37:58 -435.865876 3.2593 BFGS: 74 15:37:58 -436.198551 2.6497 BFGS: 75 15:37:58 -436.465351 2.0157 BFGS: 76 15:37:58 -436.662639 1.3477 BFGS: 77 15:37:58 -436.785939 0.6481 BFGS: 78 15:37:58 -436.829943 0.2544 BFGS: 79 15:37:58 -436.831232 0.2199 BFGS: 80 15:37:58 -436.834911 0.0525 BFGS: 81 15:37:58 -436.834946 0.0509 BFGS: 82 15:37:58 -436.834995 0.0279 BFGS: 83 15:37:58 -436.835008 0.0029 BFGS: 84 15:37:58 -436.835008 0.0003 BFGS: 85 15:37:59 -436.835008 0.0000 BFGS: 86 15:37:59 -436.835008 0.0000 BFGS: 87 15:37:59 -436.835008 0.0000 BFGS: 88 15:37:59 -436.835008 0.0000 Minimization converged after 88 steps. Maximum force component: 4.4733027251069893e-10 eV/Angstrom Maximum stress component: 9.033262892113584e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.02289410e-31 2.24599063e-31 8.98347823e-01] [8.32887963e-32 1.88149850e-31 6.01652177e-01] [6.66666667e-01 3.33333333e-01 2.31681157e-01] [6.66666667e-01 3.33333333e-01 9.34985510e-01] [3.33333333e-01 6.66666667e-01 5.65014490e-01] [3.33333333e-01 6.66666667e-01 2.68318843e-01] [3.72162722e-32 4.06022174e-32 1.01652177e-01] [0.00000000e+00 1.03478973e-16 3.98347823e-01] [6.66666667e-01 3.33333333e-01 4.34985510e-01] [6.66666667e-01 3.33333333e-01 7.31681157e-01] [3.33333333e-01 6.66666667e-01 7.68318843e-01] [3.33333333e-01 6.66666667e-01 6.50144900e-02] [8.26047405e-01 5.98643974e-32 2.50000000e-01] [1.00000000e+00 8.26047405e-01 2.50000000e-01] [1.73952595e-01 1.73952595e-01 2.50000000e-01] [4.92714071e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.59380738e-01 5.83333333e-01] [8.40619262e-01 5.07285929e-01 5.83333333e-01] [1.59380738e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.92714071e-01 9.16666667e-01] [5.07285929e-01 8.40619262e-01 9.16666667e-01] [1.73952595e-01 1.87816890e-31 7.50000000e-01] [1.15467572e-16 1.73952595e-01 7.50000000e-01] [8.26047405e-01 8.26047405e-01 7.50000000e-01] [8.40619262e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.07285929e-01 8.33333333e-02] [4.92714071e-01 1.59380738e-01 8.33333333e-02] [5.07285929e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.40619262e-01 4.16666667e-01] [1.59380738e-01 4.92714071e-01 4.16666667e-01]] cellpar = Cell([[4.3267590472552895, 4.532901288883104e-17, 3.613010657471406e-31], [-2.1633795236276447, 3.747083250977225, 6.732536153640751e-31], [9.548007834006177e-31, 1.6418785149675538e-30, 11.981062539921203]]) forces = [[ 1.89622837e-31 1.33099294e-41 9.71247698e-11] [-9.10189616e-30 -1.33100228e-41 -9.71247698e-11] [-1.51698269e-30 1.33099115e-41 9.71247698e-11] [-6.06793077e-30 -1.33099910e-41 -9.71247698e-11] [-1.32735986e-30 3.28436387e-30 9.71247698e-11] [-6.06793077e-30 -1.33099910e-41 -9.71247698e-11] [ 7.58491346e-31 -1.33099195e-41 -9.71247698e-11] [ 1.51698269e-30 -2.62749110e-30 9.71247698e-11] [-3.03396539e-30 -1.33099592e-41 -9.71247698e-11] [-2.27547404e-30 1.33099036e-41 9.71247698e-11] [-7.74004388e-42 -2.62749110e-30 -9.71247698e-11] [ 1.06188788e-29 -2.62749110e-30 9.71247698e-11] [ 4.47330273e-10 4.68642683e-27 -1.26018558e-29] [-2.23665136e-10 3.87399380e-10 -8.40123719e-30] [-2.23665136e-10 -3.87399380e-10 -1.68024744e-29] [ 4.47330273e-10 4.68379934e-27 3.15046395e-30] [-2.23665136e-10 3.87399380e-10 2.10030930e-30] [-2.23665136e-10 -3.87399380e-10 1.68024744e-29] [ 4.47330273e-10 4.68642683e-27 -1.26018558e-29] [-2.23665136e-10 3.87399380e-10 -1.05015465e-29] [-2.23665136e-10 -3.87399380e-10 -1.68024744e-29] [-4.47330273e-10 -4.67591687e-27 9.45139184e-30] [ 2.23665136e-10 -3.87399380e-10 6.82600522e-30] [ 2.23665136e-10 3.87399380e-10 -2.62538662e-30] [-4.47330273e-10 -4.68642683e-27 6.95727455e-30] [ 2.23665136e-10 -3.87399380e-10 -2.31034023e-29] [ 2.23665136e-10 3.87399380e-10 -8.40123719e-30] [-4.47330273e-10 -4.67591687e-27 8.40123719e-30] [ 2.23665136e-10 -3.87399380e-10 8.40123719e-30] [ 2.23665136e-10 3.87399380e-10 1.06959418e-40]] stress = [ 9.03326289e-12 9.03326289e-12 -8.82896744e-12 -4.68576482e-32 -8.11598276e-32 -1.61920538e-27] energy per atom = -14.561166942546452 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0