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 13:43:41 -323.661081 92.6189 BFGS: 1 13:43:41 -376.728434 67.7343 BFGS: 2 13:43:41 -384.257005 63.8752 BFGS: 3 13:43:41 -391.642620 60.7412 BFGS: 4 13:43:41 -398.469913 57.8129 BFGS: 5 13:43:41 -404.777552 55.0732 BFGS: 6 13:43:41 -410.597051 52.5236 BFGS: 7 13:43:41 -415.956801 50.1530 BFGS: 8 13:43:41 -420.896527 47.9347 BFGS: 9 13:43:41 -425.442764 45.8608 BFGS: 10 13:43:42 -429.625676 43.9327 BFGS: 11 13:43:42 -433.473911 42.1401 BFGS: 12 13:43:42 -437.015238 40.4739 BFGS: 13 13:43:42 -440.275975 38.9251 BFGS: 14 13:43:42 -443.280851 37.4862 BFGS: 15 13:43:42 -446.059988 36.1625 BFGS: 16 13:43:42 -448.620914 34.9178 BFGS: 17 13:43:42 -450.995765 33.7556 BFGS: 18 13:43:42 -453.202380 32.6697 BFGS: 19 13:43:42 -455.251344 31.6702 BFGS: 20 13:43:42 -457.155569 30.7256 BFGS: 21 13:43:42 -458.931146 29.8424 BFGS: 22 13:43:42 -460.590937 29.0247 BFGS: 23 13:43:42 -462.143751 28.2513 BFGS: 24 13:43:42 -463.602315 27.5235 BFGS: 25 13:43:42 -464.975874 26.8377 BFGS: 26 13:43:42 -466.272767 26.1901 BFGS: 27 13:43:42 -467.500493 25.5771 BFGS: 28 13:43:42 -468.665776 24.9954 BFGS: 29 13:43:42 -469.774903 24.4537 BFGS: 30 13:43:42 -470.832105 23.9269 BFGS: 31 13:43:42 -471.843304 23.4225 BFGS: 32 13:43:42 -472.812683 22.9384 BFGS: 33 13:43:42 -473.743995 22.4726 BFGS: 34 13:43:42 -474.640609 22.0229 BFGS: 35 13:43:42 -475.505081 21.5882 BFGS: 36 13:43:42 -476.339739 21.1678 BFGS: 37 13:43:42 -477.147082 20.7608 BFGS: 38 13:43:43 -477.929406 20.3642 BFGS: 39 13:43:43 -478.689246 19.9817 BFGS: 40 13:43:43 -479.427747 19.6030 BFGS: 41 13:43:43 -480.146649 19.2314 BFGS: 42 13:43:43 -480.847155 18.8662 BFGS: 43 13:43:43 -481.530328 18.5069 BFGS: 44 13:43:43 -482.197107 18.1531 BFGS: 45 13:43:43 -482.848313 17.8041 BFGS: 46 13:43:43 -483.484673 17.4596 BFGS: 47 13:43:43 -484.106973 17.1192 BFGS: 48 13:43:43 -484.715268 16.7833 BFGS: 49 13:43:43 -485.310464 16.4507 BFGS: 50 13:43:43 -485.892961 16.1213 BFGS: 51 13:43:43 -486.463121 15.7952 BFGS: 52 13:43:43 -487.021266 15.4720 BFGS: 53 13:43:43 -487.567678 15.1517 BFGS: 54 13:43:43 -488.102604 14.8343 BFGS: 55 13:43:43 -488.626257 14.5196 BFGS: 56 13:43:43 -489.138826 14.2075 BFGS: 57 13:43:43 -489.640473 13.8980 BFGS: 58 13:43:43 -490.131338 13.5910 BFGS: 59 13:43:43 -490.611544 13.2866 BFGS: 60 13:43:44 -491.081198 12.9845 BFGS: 61 13:43:44 -491.540393 12.6849 BFGS: 62 13:43:44 -491.989208 12.3877 BFGS: 63 13:43:44 -492.427714 12.0927 BFGS: 64 13:43:44 -492.855972 11.8000 BFGS: 65 13:43:44 -493.274035 11.5095 BFGS: 66 13:43:44 -493.681951 11.2212 BFGS: 67 13:43:44 -494.079762 10.9350 BFGS: 68 13:43:44 -494.467505 10.6508 BFGS: 69 13:43:44 -494.845214 10.3685 BFGS: 70 13:43:44 -495.212917 10.0882 BFGS: 71 13:43:44 -495.570688 9.8191 BFGS: 72 13:43:44 -495.918795 9.5615 BFGS: 73 13:43:44 -496.258171 9.2952 BFGS: 74 13:43:44 -496.587204 9.0216 BFGS: 75 13:43:44 -496.906587 8.7495 BFGS: 76 13:43:44 -497.216150 8.4788 BFGS: 77 13:43:44 -497.515878 8.2095 BFGS: 78 13:43:44 -497.806714 7.9714 BFGS: 79 13:43:44 -498.088700 7.7346 BFGS: 80 13:43:44 -498.361229 7.4683 BFGS: 81 13:43:44 -498.623969 7.2032 BFGS: 82 13:43:44 -498.876969 6.9390 BFGS: 83 13:43:44 -499.120246 6.6756 BFGS: 84 13:43:44 -499.353816 6.4129 BFGS: 85 13:43:44 -499.577699 6.1507 BFGS: 86 13:43:44 -499.791916 5.8889 BFGS: 87 13:43:44 -499.996490 5.6274 BFGS: 88 13:43:44 -500.191446 5.3661 BFGS: 89 13:43:44 -500.376810 5.1049 BFGS: 90 13:43:44 -500.552608 4.8436 BFGS: 91 13:43:45 -500.718871 4.5821 BFGS: 92 13:43:45 -500.875628 4.3202 BFGS: 93 13:43:45 -501.022913 4.0580 BFGS: 94 13:43:45 -501.160761 3.7951 BFGS: 95 13:43:45 -501.289208 3.5314 BFGS: 96 13:43:45 -501.408295 3.2666 BFGS: 97 13:43:45 -501.518065 3.0007 BFGS: 98 13:43:45 -501.618564 2.7332 BFGS: 99 13:43:45 -501.709845 2.4637 BFGS: 100 13:43:45 -501.791965 2.1920 BFGS: 101 13:43:45 -501.864994 1.9664 BFGS: 102 13:43:45 -501.929016 1.8475 BFGS: 103 13:43:45 -501.984142 1.7170 BFGS: 104 13:43:45 -502.030539 1.5712 BFGS: 105 13:43:45 -502.068487 1.4040 BFGS: 106 13:43:45 -502.098556 1.2032 BFGS: 107 13:43:45 -502.122287 0.9361 BFGS: 108 13:43:45 -502.139165 0.6950 BFGS: 109 13:43:45 -502.164644 0.3511 BFGS: 110 13:43:45 -502.192485 0.3453 BFGS: 111 13:43:45 -502.204772 0.2044 BFGS: 112 13:43:45 -502.208445 0.0372 BFGS: 113 13:43:46 -502.208555 0.0081 BFGS: 114 13:43:46 -502.208560 0.0002 BFGS: 115 13:43:46 -502.208560 0.0000 BFGS: 116 13:43:46 -502.208560 0.0000 BFGS: 117 13:43:46 -502.208560 0.0000 BFGS: 118 13:43:46 -502.208560 0.0000 BFGS: 119 13:43:46 -502.208560 0.0000 BFGS: 120 13:43:46 -502.208560 0.0000 BFGS: 121 13:43:46 -502.208560 0.0000 BFGS: 122 13:43:46 -502.208560 0.0000 BFGS: 123 13:43:46 -502.208560 0.0000 BFGS: 124 13:43:46 -502.208560 0.0000 BFGS: 125 13:43:46 -502.208560 0.0000 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.