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 09:38:44 -27.103325 14.279572 BFGS: 1 09:38:44 -28.140173 14.720253 BFGS: 2 09:38:44 -29.149448 14.997367 BFGS: 3 09:38:44 -30.254004 15.276760 BFGS: 4 09:38:45 -31.415531 15.385787 BFGS: 5 09:38:45 -32.669380 15.290555 BFGS: 6 09:38:45 -34.088021 14.922773 BFGS: 7 09:38:45 -35.740444 14.300319 BFGS: 8 09:38:45 -37.153942 13.049387 BFGS: 9 09:38:45 -38.658926 11.171484 BFGS: 10 09:38:45 -40.249290 11.688741 BFGS: 11 09:38:45 -41.864664 12.670636 BFGS: 12 09:38:45 -43.376844 13.660450 BFGS: 13 09:38:45 -44.807559 14.665151 BFGS: 14 09:38:45 -46.182093 15.639482 BFGS: 15 09:38:45 -47.520566 16.586212 BFGS: 16 09:38:45 -48.827375 20.606894 BFGS: 17 09:38:45 -50.112594 26.592887 BFGS: 18 09:38:45 -51.381266 32.762527 BFGS: 19 09:38:45 -52.629566 38.889394 BFGS: 20 09:38:45 -53.869579 45.017134 BFGS: 21 09:38:45 -55.128435 51.043146 BFGS: 22 09:38:45 -56.285138 56.178261 BFGS: 23 09:38:45 -57.340001 60.217295 BFGS: 24 09:38:45 -58.344861 63.618037 BFGS: 25 09:38:45 -59.320135 66.766919 BFGS: 26 09:38:45 -60.282255 69.907200 BFGS: 27 09:38:45 -61.222646 72.942712 BFGS: 28 09:38:45 -62.139549 75.951335 BFGS: 29 09:38:45 -63.013485 78.626134 BFGS: 30 09:38:45 -63.855491 81.297977 BFGS: 31 09:38:45 -64.638109 83.305821 BFGS: 32 09:38:45 -65.413718 85.678474 BFGS: 33 09:38:45 -66.139992 87.110526 BFGS: 34 09:38:45 -66.877616 88.858178 BFGS: 35 09:38:45 -67.605878 89.977754 BFGS: 36 09:38:45 -68.359640 91.015609 BFGS: 37 09:38:46 -69.151318 91.537517 BFGS: 38 09:38:46 -69.987990 91.625812 BFGS: 39 09:38:46 -70.923762 91.404782 BFGS: 40 09:38:46 -72.102438 90.538066 BFGS: 41 09:38:46 -73.442289 89.846673 BFGS: 42 09:38:46 -74.890925 89.521653 BFGS: 43 09:38:46 -76.391152 89.515328 BFGS: 44 09:38:46 -78.069252 89.555765 BFGS: 45 09:38:46 -79.753997 100.275772 BFGS: 46 09:38:46 -81.385274 117.693664 BFGS: 47 09:38:47 -82.975961 133.652378 BFGS: 48 09:38:47 -84.623155 147.689869 BFGS: 49 09:38:47 -86.548631 159.467247 BFGS: 50 09:38:47 -89.172593 166.863396 BFGS: 51 09:38:47 -92.852223 163.780732 BFGS: 52 09:38:47 -96.856592 146.661636 BFGS: 53 09:38:47 -100.251180 124.310236 BFGS: 54 09:38:47 -102.999053 100.948487 BFGS: 55 09:38:47 -104.942123 80.539299 BFGS: 56 09:38:47 -106.336389 62.930492 BFGS: 57 09:38:47 -107.385044 47.445286 BFGS: 58 09:38:47 -108.152482 33.603984 BFGS: 59 09:38:47 -108.726155 21.518795 BFGS: 60 09:38:47 -109.092115 12.334876 BFGS: 61 09:38:47 -109.292141 10.131998 BFGS: 62 09:38:48 -109.518819 9.759073 BFGS: 63 09:38:48 -109.743257 11.966775 BFGS: 64 09:38:48 -109.984333 14.650996 BFGS: 65 09:38:48 -110.240339 17.678103 BFGS: 66 09:38:48 -110.492729 20.937745 BFGS: 67 09:38:48 -110.726218 24.539148 BFGS: 68 09:38:48 -111.025567 26.500106 BFGS: 69 09:38:48 -111.489615 25.158729 BFGS: 70 09:38:48 -111.787088 19.375916 BFGS: 71 09:38:48 -111.881538 14.527657 BFGS: 72 09:38:48 -111.968052 9.537295 BFGS: 73 09:38:48 -112.055904 8.412073 BFGS: 74 09:38:48 -112.253604 8.614075 BFGS: 75 09:38:49 -112.444805 7.538476 BFGS: 76 09:38:49 -112.609195 5.660359 BFGS: 77 09:38:49 -112.734554 3.778633 BFGS: 78 09:38:49 -112.796104 1.819036 BFGS: 79 09:38:49 -112.804705 0.736991 BFGS: 80 09:38:49 -112.806402 0.388176 BFGS: 81 09:38:49 -112.806437 0.384007 BFGS: 82 09:38:49 -112.806479 0.353139 BFGS: 83 09:38:50 -112.806509 0.337074 BFGS: 84 09:38:50 -112.806639 0.258134 BFGS: 85 09:38:50 -112.806850 0.153491 BFGS: 86 09:38:50 -112.807176 0.130535 BFGS: 87 09:38:50 -112.807434 0.086143 BFGS: 88 09:38:50 -112.807539 0.043439 BFGS: 89 09:38:51 -112.807551 0.009364 BFGS: 90 09:38:51 -112.807552 0.004034 BFGS: 91 09:38:51 -112.807552 0.001219 BFGS: 92 09:38:51 -112.807552 0.000148 BFGS: 93 09:38:51 -112.807552 0.000027 BFGS: 94 09:38:51 -112.807552 0.000008 BFGS: 95 09:38:51 -112.807552 0.000002 BFGS: 96 09:38:51 -112.807552 0.000000 BFGS: 97 09:38:51 -112.807552 0.000000 BFGS: 98 09:38:52 -112.807552 0.000000 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.