element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:34:46 0.000164 0.003042 BFGS: 1 15:34:46 0.000163 0.003037 BFGS: 2 15:34:46 0.000020 0.000749 BFGS: 3 15:34:46 0.000006 0.000331 BFGS: 4 15:34:46 0.000001 0.000119 BFGS: 5 15:34:46 0.000000 0.000046 BFGS: 6 15:34:46 0.000000 0.000018 BFGS: 7 15:34:46 0.000000 0.000007 BFGS: 8 15:34:46 0.000000 0.000003 BFGS: 9 15:34:46 0.000000 0.000001 BFGS: 10 15:34:46 0.000000 0.000000 BFGS: 11 15:34:46 0.000000 0.000000 BFGS: 12 15:34:46 0.000000 0.000000 BFGS: 13 15:34:46 0.000000 0.000000 BFGS: 14 15:34:46 0.000000 0.000000 Minimization converged after 14 steps. Maximum force component: 5.884391371725968e-09 eV/Angstrom Maximum stress component: 2.817119843581109e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.60455903] [0.66666666 0.33333334 0.10455903] [0.66666666 0.33333334 0.39544097] [0.33333333 0.66666667 0.89544097]] cellpar = Cell([[3.745899999999987, -4.5594755864664673e-32, 6.29351671786173e-39], [-1.8729499999999935, 3.2440445600361167, -9.919717015853082e-38], [-1.0683336229418467e-37, -4.822006114186658e-37, 10.312784839905408]]) forces = [[-3.58334097e-42 -6.20635906e-42 -5.88439137e-09] [ 1.43336687e-41 2.75139757e-46 -5.88439137e-09] [-1.43336687e-41 -2.75139757e-46 5.88439137e-09] [ 3.58334097e-42 6.20635906e-42 5.88439137e-09]] stress = [-1.80402265e-42 -1.80402265e-42 -2.81711984e-10 5.14391838e-43 9.89516019e-44 1.79579681e-58] energy per atom = 2.6440024625962706e-13 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 15:34:48 50.147275 87.274640 BFGS: 1 15:34:48 34.118109 67.580291 BFGS: 2 15:34:48 25.356199 55.926462 BFGS: 3 15:34:48 20.090290 48.294925 BFGS: 4 15:34:48 16.220933 42.206219 BFGS: 5 15:34:48 13.162319 36.973308 BFGS: 6 15:34:48 10.661701 32.309471 BFGS: 7 15:34:48 8.584819 28.072413 BFGS: 8 15:34:48 6.850222 24.185489 BFGS: 9 15:34:48 5.403261 20.606291 BFGS: 10 15:34:48 4.204003 17.311884 BFGS: 11 15:34:48 3.221190 14.291728 BFGS: 12 15:34:48 2.428729 11.543371 BFGS: 13 15:34:48 1.803579 9.069774 BFGS: 14 15:34:48 1.324444 6.877506 BFGS: 15 15:34:48 0.970934 4.975393 BFGS: 16 15:34:48 0.723043 3.373351 BFGS: 17 15:34:48 0.560859 2.081183 BFGS: 18 15:34:48 0.464465 1.107102 BFGS: 19 15:34:48 0.414075 0.455491 BFGS: 20 15:34:48 0.390484 0.216675 BFGS: 21 15:34:48 0.376829 0.187029 BFGS: 22 15:34:48 0.363539 0.181492 BFGS: 23 15:34:48 0.350702 0.176161 BFGS: 24 15:34:48 0.338297 0.171055 BFGS: 25 15:34:48 0.326301 0.166188 BFGS: 26 15:34:48 0.314689 0.161578 BFGS: 27 15:34:48 0.303436 0.157241 BFGS: 28 15:34:48 0.292513 0.153196 BFGS: 29 15:34:48 0.281891 0.149460 BFGS: 30 15:34:49 0.271540 0.146051 BFGS: 31 15:34:49 0.261426 0.142989 BFGS: 32 15:34:49 0.251516 0.140293 BFGS: 33 15:34:49 0.241774 0.137945 BFGS: 34 15:34:49 0.232199 0.135124 BFGS: 35 15:34:49 0.222861 0.131465 BFGS: 36 15:34:49 0.213839 0.126928 BFGS: 37 15:34:49 0.205213 0.121473 BFGS: 38 15:34:49 0.197070 0.118240 BFGS: 39 15:34:49 0.189489 0.118252 BFGS: 40 15:34:49 0.182492 0.118259 BFGS: 41 15:34:49 0.176057 0.118257 BFGS: 42 15:34:49 0.170158 0.118242 BFGS: 43 15:34:49 0.164770 0.118211 BFGS: 44 15:34:49 0.159864 0.118160 BFGS: 45 15:34:49 0.155412 0.118085 BFGS: 46 15:34:49 0.151382 0.117982 BFGS: 47 15:34:49 0.147743 0.117847 BFGS: 48 15:34:49 0.144462 0.117676 BFGS: 49 15:34:49 0.141503 0.119425 BFGS: 50 15:34:49 0.138833 0.124761 BFGS: 51 15:34:49 0.136415 0.129384 BFGS: 52 15:34:49 0.134214 0.133271 BFGS: 53 15:34:49 0.132195 0.136399 BFGS: 54 15:34:49 0.130325 0.138748 BFGS: 55 15:34:49 0.128572 0.140299 BFGS: 56 15:34:49 0.126910 0.141035 BFGS: 57 15:34:49 0.125312 0.140942 BFGS: 58 15:34:49 0.123758 0.140006 BFGS: 59 15:34:49 0.122230 0.138210 BFGS: 60 15:34:49 0.120712 0.135620 BFGS: 61 15:34:49 0.119203 0.132849 BFGS: 62 15:34:49 0.117704 0.130026 BFGS: 63 15:34:49 0.116214 0.127150 BFGS: 64 15:34:49 0.114732 0.124222 BFGS: 65 15:34:49 0.113253 0.121240 BFGS: 66 15:34:49 0.111776 0.118206 BFGS: 67 15:34:49 0.110298 0.115117 BFGS: 68 15:34:49 0.108816 0.111974 BFGS: 69 15:34:49 0.107328 0.108777 BFGS: 70 15:34:49 0.105832 0.105526 BFGS: 71 15:34:49 0.104326 0.103780 BFGS: 72 15:34:49 0.102807 0.102957 BFGS: 73 15:34:49 0.101275 0.102113 BFGS: 74 15:34:49 0.099726 0.101246 BFGS: 75 15:34:49 0.098160 0.100354 BFGS: 76 15:34:49 0.096575 0.099435 BFGS: 77 15:34:49 0.094970 0.098489 BFGS: 78 15:34:49 0.093343 0.097514 BFGS: 79 15:34:49 0.091694 0.096508 BFGS: 80 15:34:49 0.090020 0.095470 BFGS: 81 15:34:49 0.088323 0.094399 BFGS: 82 15:34:49 0.086600 0.093295 BFGS: 83 15:34:49 0.084852 0.092154 BFGS: 84 15:34:49 0.083078 0.090978 BFGS: 85 15:34:49 0.081278 0.089765 BFGS: 86 15:34:49 0.079452 0.088514 BFGS: 87 15:34:49 0.077600 0.087224 BFGS: 88 15:34:49 0.075722 0.085895 BFGS: 89 15:34:49 0.073819 0.084527 BFGS: 90 15:34:49 0.071892 0.083118 BFGS: 91 15:34:49 0.069941 0.081669 BFGS: 92 15:34:49 0.067967 0.080180 BFGS: 93 15:34:49 0.065972 0.078650 BFGS: 94 15:34:49 0.063956 0.077080 BFGS: 95 15:34:49 0.061923 0.075469 BFGS: 96 15:34:49 0.059872 0.073819 BFGS: 97 15:34:49 0.057806 0.072130 BFGS: 98 15:34:49 0.055728 0.070403 BFGS: 99 15:34:49 0.053640 0.068638 BFGS: 100 15:34:49 0.051544 0.066837 BFGS: 101 15:34:49 0.049442 0.065000 BFGS: 102 15:34:49 0.047339 0.063130 BFGS: 103 15:34:49 0.045237 0.061228 BFGS: 104 15:34:49 0.043140 0.059297 BFGS: 105 15:34:49 0.041050 0.057336 BFGS: 106 15:34:49 0.038970 0.055348 BFGS: 107 15:34:49 0.036903 0.053335 BFGS: 108 15:34:49 0.034854 0.051299 BFGS: 109 15:34:49 0.032825 0.049242 BFGS: 110 15:34:49 0.030821 0.047168 BFGS: 111 15:34:49 0.028846 0.045079 BFGS: 112 15:34:49 0.026905 0.042978 BFGS: 113 15:34:49 0.025001 0.040870 BFGS: 114 15:34:49 0.023139 0.038757 BFGS: 115 15:34:49 0.021324 0.036644 BFGS: 116 15:34:49 0.019561 0.034536 BFGS: 117 15:34:49 0.017853 0.032436 BFGS: 118 15:34:49 0.016205 0.030349 BFGS: 119 15:34:49 0.014622 0.029947 BFGS: 120 15:34:49 0.013108 0.029416 BFGS: 121 15:34:49 0.011667 0.028685 BFGS: 122 15:34:49 0.010303 0.027761 BFGS: 123 15:34:49 0.009019 0.026655 BFGS: 124 15:34:50 0.007818 0.025376 BFGS: 125 15:34:50 0.006703 0.023940 BFGS: 126 15:34:50 0.005676 0.022361 BFGS: 127 15:34:50 0.004738 0.020658 BFGS: 128 15:34:50 0.003892 0.018851 BFGS: 129 15:34:50 0.003137 0.016962 BFGS: 130 15:34:50 0.002472 0.015018 BFGS: 131 15:34:50 0.001897 0.013047 BFGS: 132 15:34:50 0.001410 0.011078 BFGS: 133 15:34:50 0.001006 0.009146 BFGS: 134 15:34:50 0.000681 0.007288 BFGS: 135 15:34:50 0.000431 0.005542 BFGS: 136 15:34:50 0.000248 0.003951 BFGS: 137 15:34:50 0.000124 0.002561 BFGS: 138 15:34:50 0.000049 0.001420 BFGS: 139 15:34:50 0.000012 0.000580 BFGS: 140 15:34:50 0.000003 0.000208 BFGS: 141 15:34:50 0.000001 0.000080 BFGS: 142 15:34:50 0.000000 0.000030 BFGS: 143 15:34:50 0.000000 0.000011 BFGS: 144 15:34:50 0.000000 0.000004 BFGS: 145 15:34:50 0.000000 0.000002 BFGS: 146 15:34:50 0.000000 0.000001 BFGS: 147 15:34:50 0.000000 0.000000 BFGS: 148 15:34:50 0.000000 0.000000 BFGS: 149 15:34:50 0.000000 0.000000 BFGS: 150 15:34:50 0.000000 0.000000 BFGS: 151 15:34:50 0.000000 0.000000 Minimization converged after 151 steps. Maximum force component: 2.9601908917644692e-09 eV/Angstrom Maximum stress component: 7.888566035461579e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.44793832] [0.66666666 0.33333334 0.94793832] [0.66666666 0.33333334 0.55206168] [0.33333333 0.66666667 0.05206168]] cellpar = Cell([[4.742010773904906, -2.090236126273522e-17, -1.6622272971270705e-35], [-2.371005386952453, 4.106701795221155, 1.7868122372571742e-35], [-5.951060457583312e-36, -2.2806747707294554e-34, 11.77770803979531]]) forces = [[-2.37832827e-36 1.54476958e-36 -2.96019089e-09] [ 5.94582068e-37 -1.02984629e-36 -2.96019089e-09] [ 2.97291033e-36 -5.14923232e-37 2.96019089e-09] [-1.78374620e-36 1.02984629e-36 2.96019089e-09]] stress = [-7.88856604e-11 -7.88856604e-11 -3.16549919e-11 -6.48090103e-39 2.72271622e-47 2.49043834e-26] energy per atom = 1.8597450764423707e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1