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 16:44:45 -323.661081 92.618862 BFGS: 1 16:44:46 -376.728434 67.734319 BFGS: 2 16:44:46 -384.257005 63.875191 BFGS: 3 16:44:47 -391.642620 60.741152 BFGS: 4 16:44:47 -398.469913 57.812859 BFGS: 5 16:44:48 -404.777552 55.073207 BFGS: 6 16:44:48 -410.597051 52.523584 BFGS: 7 16:44:49 -415.956801 50.153021 BFGS: 8 16:44:49 -420.896527 47.934659 BFGS: 9 16:44:50 -425.442764 45.860771 BFGS: 10 16:44:50 -429.625676 43.932728 BFGS: 11 16:44:51 -433.473911 42.140135 BFGS: 12 16:44:51 -437.015238 40.473851 BFGS: 13 16:44:52 -440.275975 38.925129 BFGS: 14 16:44:52 -443.280851 37.486210 BFGS: 15 16:44:53 -446.059988 36.162536 BFGS: 16 16:44:53 -448.620914 34.917789 BFGS: 17 16:44:54 -450.995765 33.755583 BFGS: 18 16:44:55 -453.202380 32.669713 BFGS: 19 16:44:55 -455.251344 31.670191 BFGS: 20 16:44:56 -457.155569 30.725635 BFGS: 21 16:44:56 -458.931146 29.842421 BFGS: 22 16:44:57 -460.590937 29.024721 BFGS: 23 16:44:57 -462.143751 28.251306 BFGS: 24 16:44:58 -463.602315 27.523510 BFGS: 25 16:44:58 -464.975874 26.837693 BFGS: 26 16:44:59 -466.272767 26.190084 BFGS: 27 16:44:59 -467.500493 25.577098 BFGS: 28 16:45:00 -468.665776 24.995406 BFGS: 29 16:45:00 -469.774903 24.453660 BFGS: 30 16:45:01 -470.832105 23.926921 BFGS: 31 16:45:01 -471.843304 23.422502 BFGS: 32 16:45:02 -472.812683 22.938392 BFGS: 33 16:45:02 -473.743995 22.472570 BFGS: 34 16:45:03 -474.640609 22.022896 BFGS: 35 16:45:03 -475.505081 21.588208 BFGS: 36 16:45:03 -476.339739 21.167804 BFGS: 37 16:45:04 -477.147082 20.760832 BFGS: 38 16:45:04 -477.929406 20.364229 BFGS: 39 16:45:05 -478.689246 19.981688 BFGS: 40 16:45:05 -479.427747 19.603025 BFGS: 41 16:45:06 -480.146649 19.231367 BFGS: 42 16:45:06 -480.847155 18.866199 BFGS: 43 16:45:07 -481.530328 18.506944 BFGS: 44 16:45:07 -482.197107 18.153064 BFGS: 45 16:45:07 -482.848313 17.804079 BFGS: 46 16:45:08 -483.484673 17.459574 BFGS: 47 16:45:08 -484.106973 17.119192 BFGS: 48 16:45:09 -484.715268 16.783264 BFGS: 49 16:45:09 -485.310464 16.450666 BFGS: 50 16:45:09 -485.892961 16.121343 BFGS: 51 16:45:10 -486.463121 15.795166 BFGS: 52 16:45:10 -487.021266 15.472006 BFGS: 53 16:45:11 -487.567678 15.151747 BFGS: 54 16:45:11 -488.102604 14.834289 BFGS: 55 16:45:12 -488.626257 14.519552 BFGS: 56 16:45:12 -489.138826 14.207465 BFGS: 57 16:45:12 -489.640473 13.897970 BFGS: 58 16:45:13 -490.131338 13.591014 BFGS: 59 16:45:13 -490.611544 13.286550 BFGS: 60 16:45:14 -491.081198 12.984532 BFGS: 61 16:45:14 -491.540393 12.684916 BFGS: 62 16:45:14 -491.989208 12.387657 BFGS: 63 16:45:15 -492.427714 12.092707 BFGS: 64 16:45:15 -492.855972 11.800019 BFGS: 65 16:45:16 -493.274035 11.509538 BFGS: 66 16:45:16 -493.681951 11.221209 BFGS: 67 16:45:17 -494.079762 10.934972 BFGS: 68 16:45:17 -494.467505 10.650763 BFGS: 69 16:45:18 -494.845214 10.368513 BFGS: 70 16:45:19 -495.212917 10.088151 BFGS: 71 16:45:19 -495.570688 9.819077 BFGS: 72 16:45:20 -495.918795 9.561473 BFGS: 73 16:45:20 -496.258171 9.295234 BFGS: 74 16:45:21 -496.587204 9.021632 BFGS: 75 16:45:21 -496.906587 8.749515 BFGS: 76 16:45:22 -497.216150 8.478843 BFGS: 77 16:45:22 -497.515878 8.209502 BFGS: 78 16:45:23 -497.806714 7.971441 BFGS: 79 16:45:23 -498.088700 7.734634 BFGS: 80 16:45:24 -498.361229 7.468291 BFGS: 81 16:45:24 -498.623969 7.203166 BFGS: 82 16:45:25 -498.876969 6.939009 BFGS: 83 16:45:25 -499.120246 6.675643 BFGS: 84 16:45:26 -499.353816 6.412923 BFGS: 85 16:45:26 -499.577699 6.150726 BFGS: 86 16:45:27 -499.791916 5.888936 BFGS: 87 16:45:27 -499.996490 5.627439 BFGS: 88 16:45:27 -500.191446 5.366121 BFGS: 89 16:45:28 -500.376810 5.104867 BFGS: 90 16:45:28 -500.552608 4.843556 BFGS: 91 16:45:29 -500.718871 4.582061 BFGS: 92 16:45:29 -500.875628 4.320247 BFGS: 93 16:45:30 -501.022913 4.057969 BFGS: 94 16:45:30 -501.160761 3.795065 BFGS: 95 16:45:31 -501.289208 3.531355 BFGS: 96 16:45:31 -501.408295 3.266634 BFGS: 97 16:45:32 -501.518065 3.000662 BFGS: 98 16:45:32 -501.618564 2.733151 BFGS: 99 16:45:33 -501.709845 2.463748 BFGS: 100 16:45:33 -501.791965 2.192006 BFGS: 101 16:45:34 -501.864994 1.966431 BFGS: 102 16:45:34 -501.929016 1.847484 BFGS: 103 16:45:35 -501.984142 1.716969 BFGS: 104 16:45:35 -502.030539 1.571204 BFGS: 105 16:45:36 -502.068487 1.404009 BFGS: 106 16:45:36 -502.098556 1.203163 BFGS: 107 16:45:37 -502.122287 0.936078 BFGS: 108 16:45:37 -502.139165 0.694990 BFGS: 109 16:45:37 -502.164644 0.351087 BFGS: 110 16:45:38 -502.192485 0.345292 BFGS: 111 16:45:38 -502.204772 0.204422 BFGS: 112 16:45:39 -502.208445 0.037185 BFGS: 113 16:45:39 -502.208555 0.008096 BFGS: 114 16:45:40 -502.208560 0.000191 BFGS: 115 16:45:40 -502.208560 0.000017 BFGS: 116 16:45:41 -502.208560 0.000001 BFGS: 117 16:45:41 -502.208560 0.000001 BFGS: 118 16:45:42 -502.208560 0.000000 BFGS: 119 16:45:42 -502.208560 0.000000 BFGS: 120 16:45:43 -502.208560 0.000000 BFGS: 121 16:45:43 -502.208560 0.000000 BFGS: 122 16:45:44 -502.208560 0.000000 BFGS: 123 16:45:44 -502.208560 0.000000 BFGS: 124 16:45:45 -502.208560 0.000000 BFGS: 125 16:45:45 -502.208560 0.000000 Minimization converged after 125 steps. Maximum force component: 4.6342054854102575e-09 eV/Angstrom Maximum stress component: 1.0408726828932069e-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 = [[5.15786860e-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 2.10866571e-32 8.75000000e-01] [2.50000000e-01 2.53039885e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.82902408e-32 7.50000000e-01 1.25000000e-01] [0.00000000e+00 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 4.21733141e-33 1.23499695e-01] [5.00000000e-01 2.53000611e-01 3.76500305e-01] [1.98966771e-32 2.46999389e-01 8.76500305e-01] [7.53000611e-01 5.00000000e-01 1.26500305e-01] [7.46999389e-01 1.05433285e-32 6.26500305e-01] [2.53000611e-01 4.21733141e-33 6.26500305e-01] [2.46999389e-01 5.00000000e-01 1.26500305e-01] [2.46999389e-01 0.00000000e+00 1.23499695e-01] [2.53000611e-01 5.00000000e-01 6.23499695e-01] [5.00000000e-01 7.53000611e-01 8.73499695e-01] [0.00000000e+00 7.46999389e-01 3.73499695e-01] [8.09031052e-33 7.53000611e-01 8.76500305e-01] [5.00000000e-01 7.46999389e-01 3.76500305e-01]] cellpar = Cell([[5.845379670148526, 7.891168139829393e-37, -7.63216159512776e-35], [1.31499664287582e-35, 5.845379670148498, 1.0397129462917671e-16], [-3.3592860640343158e-34, 1.138436727096123e-16, 8.266615206718965]]) forces = [[ 1.62085850e-67 7.20498672e-32 1.28154515e-48] [-3.60249336e-32 -1.08074801e-31 -2.03787799e-31] [-2.16149601e-31 1.08074801e-31 2.54734748e-31] [-3.60249336e-32 3.82764919e-32 6.80820861e-49] [ 2.16149601e-31 -1.35093501e-31 -2.03787799e-31] [ 3.60249336e-32 -7.20498672e-32 -5.09469496e-32] [-7.20498672e-32 -9.72661569e-69 9.40736548e-67] [-3.60249336e-32 -2.88199469e-31 -2.03787799e-31] [-5.76398937e-31 4.63420549e-09 -4.34305479e-09] [ 1.44099734e-30 -4.63420549e-09 -4.34305479e-09] [-4.63420549e-09 -5.98022996e-26 -4.34305479e-09] [ 4.63420549e-09 -5.98109456e-26 -4.34305479e-09] [-2.30559575e-30 4.63420549e-09 4.34305479e-09] [-2.88199469e-30 -4.63420549e-09 4.34305479e-09] [ 4.63420549e-09 5.98126748e-26 4.34305479e-09] [-4.63420549e-09 5.98063344e-26 4.34305479e-09] [ 4.63420549e-09 5.98146922e-26 4.34305479e-09] [-4.63420549e-09 5.98126748e-26 4.34305479e-09] [-4.63420549e-09 -5.98184388e-26 -4.34305479e-09] [ 4.63420549e-09 -5.98057580e-26 -4.34305479e-09] [ 8.64598406e-31 4.63420549e-09 -4.34305479e-09] [ 1.66062485e-43 -4.63420549e-09 -4.34305479e-09] [-2.30559575e-30 4.63420549e-09 4.34305479e-09] [-3.74659309e-30 -4.63420549e-09 4.34305479e-09]] stress = [ 1.04087268e-10 1.04087268e-10 9.03192725e-11 5.08498971e-26 -3.11079723e-45 -1.81217944e-60] energy per atom = -20.92535665949923 =============================================== 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.