element(s): ['H', 'V'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9333', '1.1441356', '0.50236441', '0.26726221'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25236441 0.39226221]] spacegroup = 141 cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]] ========================================= Step Time Energy fmax BFGS: 0 16:17:47 -323.661081 92.618862 BFGS: 1 16:17:47 -376.728434 67.734319 BFGS: 2 16:17:47 -384.257005 63.875191 BFGS: 3 16:17:47 -391.642620 60.741152 BFGS: 4 16:17:47 -398.469913 57.812859 BFGS: 5 16:17:47 -404.777552 55.073207 BFGS: 6 16:17:47 -410.597051 52.523584 BFGS: 7 16:17:47 -415.956801 50.153021 BFGS: 8 16:17:47 -420.896527 47.934659 BFGS: 9 16:17:47 -425.442764 45.860771 BFGS: 10 16:17:48 -429.625676 43.932728 BFGS: 11 16:17:48 -433.473911 42.140135 BFGS: 12 16:17:48 -437.015238 40.473851 BFGS: 13 16:17:48 -440.275975 38.925129 BFGS: 14 16:17:48 -443.280851 37.486210 BFGS: 15 16:17:49 -446.059988 36.162536 BFGS: 16 16:17:49 -448.620914 34.917789 BFGS: 17 16:17:49 -450.995765 33.755583 BFGS: 18 16:17:49 -453.202380 32.669713 BFGS: 19 16:17:49 -455.251344 31.670191 BFGS: 20 16:17:49 -457.155569 30.725635 BFGS: 21 16:17:49 -458.931146 29.842421 BFGS: 22 16:17:49 -460.590937 29.024721 BFGS: 23 16:17:49 -462.143751 28.251306 BFGS: 24 16:17:49 -463.602315 27.523510 BFGS: 25 16:17:49 -464.975874 26.837693 BFGS: 26 16:17:49 -466.272767 26.190084 BFGS: 27 16:17:49 -467.500493 25.577098 BFGS: 28 16:17:49 -468.665776 24.995406 BFGS: 29 16:17:49 -469.774903 24.453660 BFGS: 30 16:17:49 -470.832105 23.926921 BFGS: 31 16:17:49 -471.843304 23.422502 BFGS: 32 16:17:49 -472.812683 22.938392 BFGS: 33 16:17:49 -473.743995 22.472570 BFGS: 34 16:17:49 -474.640609 22.022896 BFGS: 35 16:17:50 -475.505081 21.588208 BFGS: 36 16:17:50 -476.339739 21.167804 BFGS: 37 16:17:50 -477.147082 20.760832 BFGS: 38 16:17:50 -477.929406 20.364229 BFGS: 39 16:17:50 -478.689246 19.981688 BFGS: 40 16:17:50 -479.427747 19.603025 BFGS: 41 16:17:50 -480.146649 19.231367 BFGS: 42 16:17:50 -480.847155 18.866199 BFGS: 43 16:17:50 -481.530328 18.506944 BFGS: 44 16:17:50 -482.197107 18.153064 BFGS: 45 16:17:50 -482.848313 17.804079 BFGS: 46 16:17:50 -483.484673 17.459574 BFGS: 47 16:17:50 -484.106973 17.119192 BFGS: 48 16:17:50 -484.715268 16.783264 BFGS: 49 16:17:50 -485.310464 16.450666 BFGS: 50 16:17:50 -485.892961 16.121343 BFGS: 51 16:17:50 -486.463121 15.795166 BFGS: 52 16:17:50 -487.021266 15.472006 BFGS: 53 16:17:50 -487.567678 15.151747 BFGS: 54 16:17:50 -488.102604 14.834289 BFGS: 55 16:17:50 -488.626257 14.519552 BFGS: 56 16:17:50 -489.138826 14.207465 BFGS: 57 16:17:50 -489.640473 13.897970 BFGS: 58 16:17:50 -490.131338 13.591014 BFGS: 59 16:17:50 -490.611544 13.286550 BFGS: 60 16:17:50 -491.081198 12.984532 BFGS: 61 16:17:50 -491.540393 12.684916 BFGS: 62 16:17:50 -491.989208 12.387657 BFGS: 63 16:17:51 -492.427714 12.092707 BFGS: 64 16:17:51 -492.855972 11.800019 BFGS: 65 16:17:51 -493.274035 11.509538 BFGS: 66 16:17:51 -493.681951 11.221209 BFGS: 67 16:17:51 -494.079762 10.934972 BFGS: 68 16:17:51 -494.467505 10.650763 BFGS: 69 16:17:51 -494.845214 10.368513 BFGS: 70 16:17:51 -495.212917 10.088151 BFGS: 71 16:17:51 -495.570688 9.819077 BFGS: 72 16:17:51 -495.918795 9.561473 BFGS: 73 16:17:51 -496.258171 9.295234 BFGS: 74 16:17:51 -496.587204 9.021632 BFGS: 75 16:17:51 -496.906587 8.749515 BFGS: 76 16:17:51 -497.216150 8.478843 BFGS: 77 16:17:51 -497.515878 8.209502 BFGS: 78 16:17:51 -497.806714 7.971441 BFGS: 79 16:17:51 -498.088700 7.734634 BFGS: 80 16:17:51 -498.361229 7.468291 BFGS: 81 16:17:51 -498.623969 7.203166 BFGS: 82 16:17:51 -498.876969 6.939009 BFGS: 83 16:17:51 -499.120246 6.675643 BFGS: 84 16:17:51 -499.353816 6.412923 BFGS: 85 16:17:51 -499.577699 6.150726 BFGS: 86 16:17:51 -499.791916 5.888936 BFGS: 87 16:17:51 -499.996490 5.627439 BFGS: 88 16:17:52 -500.191446 5.366121 BFGS: 89 16:17:52 -500.376810 5.104867 BFGS: 90 16:17:52 -500.552608 4.843556 BFGS: 91 16:17:52 -500.718871 4.582061 BFGS: 92 16:17:52 -500.875628 4.320247 BFGS: 93 16:17:52 -501.022913 4.057969 BFGS: 94 16:17:52 -501.160761 3.795065 BFGS: 95 16:17:52 -501.289208 3.531355 BFGS: 96 16:17:52 -501.408295 3.266634 BFGS: 97 16:17:52 -501.518065 3.000662 BFGS: 98 16:17:52 -501.618564 2.733151 BFGS: 99 16:17:52 -501.709845 2.463748 BFGS: 100 16:17:52 -501.791965 2.192006 BFGS: 101 16:17:52 -501.864994 1.966431 BFGS: 102 16:17:52 -501.929016 1.847484 BFGS: 103 16:17:52 -501.984142 1.716969 BFGS: 104 16:17:53 -502.030539 1.571204 BFGS: 105 16:17:53 -502.068487 1.404009 BFGS: 106 16:17:53 -502.098556 1.203163 BFGS: 107 16:17:53 -502.122287 0.936078 BFGS: 108 16:17:53 -502.139165 0.694990 BFGS: 109 16:17:53 -502.164644 0.351087 BFGS: 110 16:17:53 -502.192485 0.345292 BFGS: 111 16:17:53 -502.204772 0.204422 BFGS: 112 16:17:53 -502.208445 0.037185 BFGS: 113 16:17:53 -502.208555 0.008096 BFGS: 114 16:17:53 -502.208560 0.000191 BFGS: 115 16:17:53 -502.208560 0.000017 BFGS: 116 16:17:53 -502.208560 0.000001 BFGS: 117 16:17:53 -502.208560 0.000001 BFGS: 118 16:17:53 -502.208560 0.000000 BFGS: 119 16:17:53 -502.208560 0.000000 BFGS: 120 16:17:53 -502.208560 0.000000 BFGS: 121 16:17:53 -502.208560 0.000000 BFGS: 122 16:17:53 -502.208560 0.000000 BFGS: 123 16:17:53 -502.208560 0.000000 BFGS: 124 16:17:53 -502.208560 0.000000 BFGS: 125 16:17:53 -502.208560 0.000000 Minimization converged after 125 steps. Maximum force component: 4.6341468838322115e-09 eV/Angstrom Maximum stress component: 1.0407732725642499e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.84198766e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.26519942e-32 8.75000000e-01] [2.50000000e-01 5.48253083e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [2.26423237e-32 2.53000611e-01 3.73499695e-01] [5.00000000e-01 2.46999389e-01 8.73499695e-01] [7.46999389e-01 5.00000000e-01 6.23499695e-01] [7.53000611e-01 0.00000000e+00 1.23499695e-01] [5.00000000e-01 2.53000611e-01 3.76500305e-01] [1.96813021e-32 2.46999389e-01 8.76500305e-01] [7.53000611e-01 5.00000000e-01 1.26500305e-01] [7.46999389e-01 0.00000000e+00 6.26500305e-01] [2.53000611e-01 1.05433285e-32 6.26500305e-01] [2.46999389e-01 5.00000000e-01 1.26500305e-01] [2.46999389e-01 4.61270623e-32 1.23499695e-01] [2.53000611e-01 5.00000000e-01 6.23499695e-01] [5.00000000e-01 7.53000611e-01 8.73499695e-01] [6.28799089e-33 7.46999389e-01 3.73499695e-01] [2.54285953e-32 7.53000611e-01 8.76500305e-01] [5.00000000e-01 7.46999389e-01 3.76500305e-01]] cellpar = Cell([[5.8453796701485015, -2.2697228719339294e-35, 2.070402819808555e-35], [7.91377100439257e-36, 5.845379670148521, 5.58083921643593e-17], [8.710691199301381e-35, 6.40887856391337e-17, 8.266615206718962]]) forces = [[-3.60249336e-32 3.60249336e-32 2.03787799e-31] [-7.20498672e-32 4.95342837e-32 2.03787799e-31] [ 9.00623339e-33 -1.26087268e-31 7.13257295e-31] [-1.44099734e-31 7.20498672e-32 6.87891543e-49] [ 2.24489593e-66 7.20498672e-32 2.03787799e-31] [ 1.44099734e-31 -1.17081034e-31 -1.11782376e-48] [-3.60249336e-32 1.39882472e-67 -1.27598425e-67] [-7.20498672e-32 7.20498672e-32 3.94838860e-31] [-4.61119150e-30 4.63414688e-09 -4.34304616e-09] [-4.61119150e-30 -4.63414688e-09 -4.34304616e-09] [-4.63414688e-09 -3.36554516e-26 -4.34304616e-09] [ 4.63414688e-09 -3.36681324e-26 -4.34304616e-09] [ 6.05218884e-30 4.63414688e-09 4.34304616e-09] [ 2.88199469e-31 -4.63414688e-09 4.34304616e-09] [ 4.63414688e-09 3.36566044e-26 4.34304616e-09] [-4.63414688e-09 3.36704380e-26 4.34304616e-09] [ 4.63414688e-09 3.36658268e-26 4.34304616e-09] [-4.63414688e-09 3.36819659e-26 4.34304616e-09] [-4.63414688e-09 -3.36773547e-26 -4.34304616e-09] [ 4.63414688e-09 -3.36658268e-26 -4.34304616e-09] [-8.93418353e-30 4.63414688e-09 -4.34304616e-09] [ 8.35778459e-30 -4.63414688e-09 -4.34304616e-09] [ 1.12397793e-29 4.63414688e-09 4.34304616e-09] [-2.01739628e-30 -4.63414688e-09 4.34304616e-09]] stress = [ 1.04077327e-10 1.04077327e-10 9.03087030e-11 -2.14544053e-26 8.06517508e-46 -1.57665478e-61] energy per atom = -20.92535665949924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tI24_141_c_h, while relaxed is AB2_cF48_227_c_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.