element(s): ['Fe', 'P'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9346', '1.1539132', '0.55009525', '0.82972729', '0.62927186'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.82972729 0.62927186 0. ]] spacegroup = 58 cell = [[4.9346, 0, 0], [0, 5.6941, 0], [0, 0, 2.7145]] ========================================= Step Time Energy fmax BFGS: 0 13:41:46 -78.799490 14.1678 BFGS: 1 13:41:46 -81.269123 11.6346 BFGS: 2 13:41:46 -82.348931 12.3139 BFGS: 3 13:41:46 -83.169101 12.9927 BFGS: 4 13:41:46 -83.950669 13.5348 BFGS: 5 13:41:46 -84.730663 14.0432 BFGS: 6 13:41:46 -85.509913 14.5039 BFGS: 7 13:41:46 -86.289346 14.9147 BFGS: 8 13:41:46 -87.069600 15.2858 BFGS: 9 13:41:46 -87.851504 15.6072 BFGS: 10 13:41:46 -88.634862 15.8048 BFGS: 11 13:41:46 -89.422431 15.8796 BFGS: 12 13:41:46 -90.219078 15.8377 BFGS: 13 13:41:46 -91.028019 15.6249 BFGS: 14 13:41:46 -91.849528 15.1788 BFGS: 15 13:41:46 -92.685329 14.5011 BFGS: 16 13:41:46 -93.530186 14.2720 BFGS: 17 13:41:46 -94.381072 15.1741 BFGS: 18 13:41:46 -95.230801 15.9654 BFGS: 19 13:41:46 -96.069369 16.4629 BFGS: 20 13:41:46 -96.892248 16.8542 BFGS: 21 13:41:46 -97.673773 16.7277 BFGS: 22 13:41:46 -98.426490 16.7100 BFGS: 23 13:41:46 -99.106013 15.6195 BFGS: 24 13:41:46 -99.714130 15.6757 BFGS: 25 13:41:46 -100.284157 21.6069 BFGS: 26 13:41:46 -100.884200 26.5704 BFGS: 27 13:41:46 -101.536054 30.9271 BFGS: 28 13:41:46 -102.241270 34.7526 BFGS: 29 13:41:46 -102.989955 38.1979 BFGS: 30 13:41:46 -103.773072 41.3915 BFGS: 31 13:41:46 -104.587470 44.3742 BFGS: 32 13:41:47 -105.429038 47.1882 BFGS: 33 13:41:47 -106.294151 49.8455 BFGS: 34 13:41:47 -107.182317 52.3960 BFGS: 35 13:41:47 -108.088820 54.8510 BFGS: 36 13:41:47 -109.009520 57.2550 BFGS: 37 13:41:47 -109.951381 59.5686 BFGS: 38 13:41:47 -110.908798 61.8191 BFGS: 39 13:41:47 -111.886505 64.0018 BFGS: 40 13:41:47 -112.882295 66.1309 BFGS: 41 13:41:47 -113.896664 68.2050 BFGS: 42 13:41:47 -114.928497 70.1946 BFGS: 43 13:41:47 -115.968361 72.2358 BFGS: 44 13:41:47 -117.025014 74.2576 BFGS: 45 13:41:47 -118.096763 76.2515 BFGS: 46 13:41:47 -119.185228 78.2350 BFGS: 47 13:41:47 -120.292380 80.1438 BFGS: 48 13:41:47 -121.401074 82.0856 BFGS: 49 13:41:47 -122.533860 83.9294 BFGS: 50 13:41:47 -123.674907 85.6718 BFGS: 51 13:41:47 -124.818431 87.2753 BFGS: 52 13:41:47 -125.953016 88.6848 BFGS: 53 13:41:47 -126.972568 89.7221 BFGS: 54 13:41:47 -127.892954 90.3459 BFGS: 55 13:41:47 -128.735345 90.5561 BFGS: 56 13:41:47 -129.518953 90.3970 BFGS: 57 13:41:47 -130.257177 89.8556 BFGS: 58 13:41:47 -130.965264 88.9721 BFGS: 59 13:41:47 -131.649973 87.7096 BFGS: 60 13:41:47 -132.323674 86.1408 BFGS: 61 13:41:47 -132.991866 84.2378 BFGS: 62 13:41:47 -133.658080 82.1069 BFGS: 63 13:41:47 -134.323113 79.6904 BFGS: 64 13:41:47 -134.992405 77.1033 BFGS: 65 13:41:47 -135.660715 74.2951 BFGS: 66 13:41:48 -136.329858 71.4015 BFGS: 67 13:41:48 -136.992645 68.3550 BFGS: 68 13:41:48 -137.649169 65.3139 BFGS: 69 13:41:48 -138.292038 62.1990 BFGS: 70 13:41:48 -138.924583 59.1774 BFGS: 71 13:41:48 -139.536044 56.2449 BFGS: 72 13:41:48 -140.124454 53.3914 BFGS: 73 13:41:48 -140.688117 50.6225 BFGS: 74 13:41:48 -141.230393 48.0855 BFGS: 75 13:41:48 -141.744855 45.6139 BFGS: 76 13:41:48 -142.240941 43.4636 BFGS: 77 13:41:48 -142.714881 41.3002 BFGS: 78 13:41:48 -143.182331 39.4152 BFGS: 79 13:41:48 -143.638081 37.5764 BFGS: 80 13:41:48 -144.103407 35.9812 BFGS: 81 13:41:48 -144.575621 34.3959 BFGS: 82 13:41:48 -145.066467 32.9955 BFGS: 83 13:41:48 -145.561836 31.5222 BFGS: 84 13:41:48 -146.082383 30.3250 BFGS: 85 13:41:48 -146.577860 28.5936 BFGS: 86 13:41:48 -147.084227 27.0403 BFGS: 87 13:41:48 -147.585764 25.4846 BFGS: 88 13:41:48 -148.068559 23.8574 BFGS: 89 13:41:48 -148.514908 22.0409 BFGS: 90 13:41:48 -148.920993 19.9618 BFGS: 91 13:41:48 -149.387124 18.9560 BFGS: 92 13:41:48 -149.920206 20.6320 BFGS: 93 13:41:48 -150.547308 21.0998 BFGS: 94 13:41:48 -151.253445 20.1157 BFGS: 95 13:41:48 -151.980994 17.2421 BFGS: 96 13:41:48 -152.609003 12.4427 BFGS: 97 13:41:48 -153.002361 6.3777 BFGS: 98 13:41:48 -153.130262 1.8816 BFGS: 99 13:41:48 -153.139580 1.8646 BFGS: 100 13:41:48 -153.145049 1.9126 BFGS: 101 13:41:49 -153.146167 1.9235 BFGS: 102 13:41:49 -153.159288 2.0330 BFGS: 103 13:41:49 -153.186033 2.6831 BFGS: 104 13:41:49 -153.252572 4.9718 BFGS: 105 13:41:49 -153.372956 6.9627 BFGS: 106 13:41:49 -153.518496 6.8064 BFGS: 107 13:41:49 -153.615578 3.7356 BFGS: 108 13:41:49 -153.643553 1.7053 BFGS: 109 13:41:49 -153.645241 1.4766 BFGS: 110 13:41:49 -153.645360 1.4185 BFGS: 111 13:41:49 -153.645410 1.4054 BFGS: 112 13:41:49 -153.645721 1.3526 BFGS: 113 13:41:49 -153.646354 1.2837 BFGS: 114 13:41:49 -153.648169 1.1512 BFGS: 115 13:41:49 -153.652572 1.0621 BFGS: 116 13:41:49 -153.662549 1.4545 BFGS: 117 13:41:49 -153.683210 1.7938 BFGS: 118 13:41:49 -153.709486 1.5987 BFGS: 119 13:41:49 -153.728157 0.7760 BFGS: 120 13:41:49 -153.733667 0.1049 BFGS: 121 13:41:49 -153.733884 0.0260 BFGS: 122 13:41:49 -153.733892 0.0042 BFGS: 123 13:41:49 -153.733892 0.0001 BFGS: 124 13:41:49 -153.733892 0.0000 BFGS: 125 13:41:49 -153.733892 0.0000 BFGS: 126 13:41:49 -153.733892 0.0000 BFGS: 127 13:41:49 -153.733892 0.0000 Minimization converged after 127 steps. Maximum force component: 1.9035597498230296e-09 eV/Angstrom Maximum stress component: 1.404368206824875e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.78201918e-01 2.13313433e-33] [3.80450282e-13 3.21798082e-01 8.44287063e-34] [5.00000000e-01 1.78201918e-01 5.00000000e-01] [5.00000000e-01 8.21798082e-01 5.00000000e-01]] cellpar = Cell([[2.294720915525561, 4.6639346208656356e-32, 0.0], [9.615635582100546e-32, 9.213042683582616, 0.0], [0.0, 0.0, 2.2947209155427064]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.75033822e-11 1.90355975e-09 0.00000000e+00] [-4.75033822e-11 -1.90355975e-09 0.00000000e+00] [-4.75033822e-11 1.90355975e-09 0.00000000e+00] [ 4.75033822e-11 -1.90355975e-09 0.00000000e+00]] stress = [-1.40436821e-10 5.82815436e-11 1.02302602e-10 0.00000000e+00 0.00000000e+00 -9.32840696e-33] energy per atom = -25.622315369290387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.