element(s): ['Se'] AFLOW prototype label: A_mP4_4_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0534', '1.6130328', '0.54317885', '91.2844', '0.89878826', '0.0038225316', '0.99460651', '0.60075739', '0.22617747', '0.97196596'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se'] representative atom coordinates = [[0.00539349 0.00382253 0.89878826] [0.02803404 0.22617747 0.60075739]] spacegroup = 4 cell = [[2.7449, 0, 0], [0, 8.1513, 0], [0.11327262527963, 0, 5.0521303301045]] ========================================= Step Time Energy fmax BFGS: 0 16:24:54 -27.103325 14.2796 BFGS: 1 16:24:54 -28.140173 14.7203 BFGS: 2 16:24:54 -29.149448 14.9974 BFGS: 3 16:24:54 -30.254004 15.2768 BFGS: 4 16:24:54 -31.415531 15.3858 BFGS: 5 16:24:54 -32.669380 15.2906 BFGS: 6 16:24:54 -34.088021 14.9228 BFGS: 7 16:24:54 -35.740444 14.3003 BFGS: 8 16:24:54 -37.153942 13.0494 BFGS: 9 16:24:54 -38.658926 11.1715 BFGS: 10 16:24:54 -40.249290 11.6887 BFGS: 11 16:24:54 -41.864664 12.6706 BFGS: 12 16:24:54 -43.376844 13.6605 BFGS: 13 16:24:54 -44.807559 14.6652 BFGS: 14 16:24:54 -46.182093 15.6395 BFGS: 15 16:24:54 -47.520566 16.5862 BFGS: 16 16:24:54 -48.827375 20.6069 BFGS: 17 16:24:54 -50.112594 26.5929 BFGS: 18 16:24:54 -51.381266 32.7625 BFGS: 19 16:24:54 -52.629566 38.8894 BFGS: 20 16:24:54 -53.869579 45.0171 BFGS: 21 16:24:54 -55.128435 51.0431 BFGS: 22 16:24:54 -56.285138 56.1783 BFGS: 23 16:24:54 -57.340001 60.2173 BFGS: 24 16:24:54 -58.344861 63.6180 BFGS: 25 16:24:54 -59.320135 66.7669 BFGS: 26 16:24:54 -60.282255 69.9072 BFGS: 27 16:24:54 -61.222646 72.9427 BFGS: 28 16:24:54 -62.139549 75.9513 BFGS: 29 16:24:54 -63.013485 78.6261 BFGS: 30 16:24:54 -63.855491 81.2980 BFGS: 31 16:24:54 -64.638109 83.3058 BFGS: 32 16:24:54 -65.413718 85.6785 BFGS: 33 16:24:54 -66.139992 87.1105 BFGS: 34 16:24:54 -66.877616 88.8582 BFGS: 35 16:24:54 -67.605878 89.9778 BFGS: 36 16:24:54 -68.359640 91.0156 BFGS: 37 16:24:54 -69.151318 91.5375 BFGS: 38 16:24:54 -69.987990 91.6258 BFGS: 39 16:24:54 -70.923762 91.4048 BFGS: 40 16:24:54 -72.102438 90.5381 BFGS: 41 16:24:54 -73.442289 89.8467 BFGS: 42 16:24:54 -74.890925 89.5217 BFGS: 43 16:24:54 -76.391152 89.5153 BFGS: 44 16:24:54 -78.069252 89.5558 BFGS: 45 16:24:54 -79.753997 100.2758 BFGS: 46 16:24:54 -81.385274 117.6937 BFGS: 47 16:24:54 -82.975961 133.6524 BFGS: 48 16:24:55 -84.623155 147.6899 BFGS: 49 16:24:55 -86.548631 159.4672 BFGS: 50 16:24:55 -89.172593 166.8634 BFGS: 51 16:24:55 -92.852223 163.7807 BFGS: 52 16:24:55 -96.856592 146.6616 BFGS: 53 16:24:55 -100.251180 124.3102 BFGS: 54 16:24:55 -102.999053 100.9485 BFGS: 55 16:24:55 -104.942123 80.5393 BFGS: 56 16:24:55 -106.336389 62.9305 BFGS: 57 16:24:55 -107.385044 47.4453 BFGS: 58 16:24:55 -108.152482 33.6040 BFGS: 59 16:24:55 -108.726155 21.5188 BFGS: 60 16:24:55 -109.092115 12.3349 BFGS: 61 16:24:55 -109.292141 10.1320 BFGS: 62 16:24:55 -109.518819 9.7591 BFGS: 63 16:24:55 -109.743257 11.9668 BFGS: 64 16:24:55 -109.984333 14.6510 BFGS: 65 16:24:55 -110.240339 17.6781 BFGS: 66 16:24:55 -110.492729 20.9377 BFGS: 67 16:24:55 -110.726218 24.5391 BFGS: 68 16:24:55 -111.025567 26.5001 BFGS: 69 16:24:55 -111.489615 25.1587 BFGS: 70 16:24:55 -111.787088 19.3759 BFGS: 71 16:24:55 -111.881538 14.5277 BFGS: 72 16:24:55 -111.968052 9.5373 BFGS: 73 16:24:55 -112.055904 8.4121 BFGS: 74 16:24:55 -112.253604 8.6141 BFGS: 75 16:24:55 -112.444805 7.5385 BFGS: 76 16:24:55 -112.609195 5.6604 BFGS: 77 16:24:55 -112.734554 3.7786 BFGS: 78 16:24:55 -112.796104 1.8190 BFGS: 79 16:24:55 -112.804705 0.7370 BFGS: 80 16:24:55 -112.806402 0.3882 BFGS: 81 16:24:55 -112.806437 0.3840 BFGS: 82 16:24:55 -112.806479 0.3531 BFGS: 83 16:24:55 -112.806509 0.3371 BFGS: 84 16:24:55 -112.806639 0.2581 BFGS: 85 16:24:55 -112.806850 0.1535 BFGS: 86 16:24:55 -112.807176 0.1305 BFGS: 87 16:24:55 -112.807434 0.0861 BFGS: 88 16:24:55 -112.807539 0.0434 BFGS: 89 16:24:55 -112.807551 0.0094 BFGS: 90 16:24:55 -112.807552 0.0040 BFGS: 91 16:24:55 -112.807552 0.0012 BFGS: 92 16:24:55 -112.807552 0.0001 BFGS: 93 16:24:55 -112.807552 0.0000 BFGS: 94 16:24:56 -112.807552 0.0000 BFGS: 95 16:24:56 -112.807552 0.0000 BFGS: 96 16:24:56 -112.807552 0.0000 BFGS: 97 16:24:56 -112.807552 0.0000 BFGS: 98 16:24:56 -112.807552 0.0000 Minimization converged after 98 steps. Maximum force component: 3.3316455873419124e-09 eV/Angstrom Maximum stress component: 3.063364467494785e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se'] basis = [[2.50000000e-01 9.48333334e-01 1.00000000e+00] [7.50000000e-01 4.48333334e-01 9.00825964e-13] [2.50000000e-01 2.81666667e-01 5.00000000e-01] [7.50000000e-01 7.81666667e-01 5.00000000e-01]] cellpar = Cell([[2.3242995433035887, 2.786012379470109e-18, -0.2142684720023215], [1.071420618545601e-17, 4.042874971533707, 1.68691657980103e-16], [0.3499059294163266, 8.776124794521171e-17, 3.795640974551867]]) forces = [[-2.04694583e-10 4.95586035e-10 1.33065314e-11] [ 2.04694583e-10 4.95586035e-10 -1.33065314e-11] [-3.33164559e-09 -4.95586881e-10 -1.87050038e-09] [ 3.33164559e-09 -4.95586881e-10 1.87050038e-09]] stress = [ 1.32327972e-10 3.06336447e-10 8.92019973e-11 6.62342153e-27 7.10167350e-11 -4.08235834e-27] energy per atom = -28.20188812207894 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_4_2a, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.