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 15:27:31 0.000164 0.0030 BFGS: 1 15:27:31 0.000163 0.0030 BFGS: 2 15:27:31 0.000020 0.0007 BFGS: 3 15:27:31 0.000006 0.0003 BFGS: 4 15:27:31 0.000001 0.0001 BFGS: 5 15:27:31 0.000000 0.0000 BFGS: 6 15:27:31 0.000000 0.0000 BFGS: 7 15:27:31 0.000000 0.0000 BFGS: 8 15:27:31 0.000000 0.0000 BFGS: 9 15:27:31 0.000000 0.0000 BFGS: 10 15:27:31 0.000000 0.0000 BFGS: 11 15:27:31 0.000000 0.0000 BFGS: 12 15:27:31 0.000000 0.0000 BFGS: 13 15:27:31 0.000000 0.0000 BFGS: 14 15:27:31 0.000000 0.0000 Minimization converged after 14 steps. Maximum force component: 5.884391371789291e-09 eV/Angstrom Maximum stress component: 2.817119843611421e-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, -1.8237902345865815e-31, 1.2908713628551386e-39], [-1.8729499999999935, 3.2440445600361167, 8.73107902869246e-39], [-4.784419728893588e-39, 9.971441031177962e-40, 10.312784839905424]]) forces = [[-1.43336050e-41 -1.24132690e-41 -5.88439137e-09] [-1.43336050e-41 -6.20663477e-42 -5.88439137e-09] [ 1.43336050e-41 6.20663477e-42 5.88439137e-09] [ 1.43336050e-41 1.24132690e-41 5.88439137e-09]] stress = [-1.80402265e-42 -1.80402265e-42 -2.81711984e-10 -5.14726566e-43 -9.90643772e-44 9.73613838e-58] energy per atom = 2.644002462632764e-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 15:27:32 50.147275 87.2746 BFGS: 1 15:27:32 34.118109 67.5803 BFGS: 2 15:27:32 25.356199 55.9265 BFGS: 3 15:27:32 20.090290 48.2949 BFGS: 4 15:27:32 16.220933 42.2062 BFGS: 5 15:27:32 13.162319 36.9733 BFGS: 6 15:27:32 10.661701 32.3095 BFGS: 7 15:27:32 8.584819 28.0724 BFGS: 8 15:27:32 6.850222 24.1855 BFGS: 9 15:27:32 5.403261 20.6063 BFGS: 10 15:27:32 4.204003 17.3119 BFGS: 11 15:27:32 3.221190 14.2917 BFGS: 12 15:27:32 2.428729 11.5434 BFGS: 13 15:27:32 1.803579 9.0698 BFGS: 14 15:27:32 1.324444 6.8775 BFGS: 15 15:27:32 0.970934 4.9754 BFGS: 16 15:27:32 0.723043 3.3734 BFGS: 17 15:27:32 0.560859 2.0812 BFGS: 18 15:27:32 0.464465 1.1071 BFGS: 19 15:27:32 0.414075 0.4555 BFGS: 20 15:27:32 0.390484 0.2167 BFGS: 21 15:27:32 0.376829 0.1870 BFGS: 22 15:27:32 0.363539 0.1815 BFGS: 23 15:27:32 0.350702 0.1762 BFGS: 24 15:27:32 0.338297 0.1711 BFGS: 25 15:27:32 0.326301 0.1662 BFGS: 26 15:27:32 0.314689 0.1616 BFGS: 27 15:27:32 0.303436 0.1572 BFGS: 28 15:27:32 0.292513 0.1532 BFGS: 29 15:27:32 0.281891 0.1495 BFGS: 30 15:27:32 0.271540 0.1461 BFGS: 31 15:27:32 0.261426 0.1430 BFGS: 32 15:27:32 0.251516 0.1403 BFGS: 33 15:27:32 0.241774 0.1379 BFGS: 34 15:27:32 0.232199 0.1351 BFGS: 35 15:27:32 0.222861 0.1315 BFGS: 36 15:27:32 0.213839 0.1269 BFGS: 37 15:27:32 0.205213 0.1215 BFGS: 38 15:27:32 0.197070 0.1182 BFGS: 39 15:27:32 0.189489 0.1183 BFGS: 40 15:27:32 0.182492 0.1183 BFGS: 41 15:27:32 0.176057 0.1183 BFGS: 42 15:27:32 0.170158 0.1182 BFGS: 43 15:27:32 0.164770 0.1182 BFGS: 44 15:27:32 0.159864 0.1182 BFGS: 45 15:27:32 0.155412 0.1181 BFGS: 46 15:27:32 0.151382 0.1180 BFGS: 47 15:27:32 0.147743 0.1178 BFGS: 48 15:27:32 0.144462 0.1177 BFGS: 49 15:27:32 0.141503 0.1194 BFGS: 50 15:27:32 0.138833 0.1248 BFGS: 51 15:27:32 0.136415 0.1294 BFGS: 52 15:27:32 0.134214 0.1333 BFGS: 53 15:27:32 0.132195 0.1364 BFGS: 54 15:27:32 0.130325 0.1387 BFGS: 55 15:27:32 0.128572 0.1403 BFGS: 56 15:27:32 0.126910 0.1410 BFGS: 57 15:27:32 0.125312 0.1409 BFGS: 58 15:27:32 0.123758 0.1400 BFGS: 59 15:27:32 0.122230 0.1382 BFGS: 60 15:27:32 0.120712 0.1356 BFGS: 61 15:27:32 0.119203 0.1328 BFGS: 62 15:27:32 0.117704 0.1300 BFGS: 63 15:27:32 0.116214 0.1271 BFGS: 64 15:27:32 0.114732 0.1242 BFGS: 65 15:27:32 0.113253 0.1212 BFGS: 66 15:27:32 0.111776 0.1182 BFGS: 67 15:27:32 0.110298 0.1151 BFGS: 68 15:27:32 0.108816 0.1120 BFGS: 69 15:27:32 0.107328 0.1088 BFGS: 70 15:27:32 0.105832 0.1055 BFGS: 71 15:27:32 0.104326 0.1038 BFGS: 72 15:27:32 0.102807 0.1030 BFGS: 73 15:27:32 0.101275 0.1021 BFGS: 74 15:27:32 0.099726 0.1012 BFGS: 75 15:27:32 0.098160 0.1004 BFGS: 76 15:27:32 0.096575 0.0994 BFGS: 77 15:27:32 0.094970 0.0985 BFGS: 78 15:27:32 0.093343 0.0975 BFGS: 79 15:27:32 0.091694 0.0965 BFGS: 80 15:27:32 0.090020 0.0955 BFGS: 81 15:27:32 0.088323 0.0944 BFGS: 82 15:27:32 0.086600 0.0933 BFGS: 83 15:27:32 0.084852 0.0922 BFGS: 84 15:27:32 0.083078 0.0910 BFGS: 85 15:27:32 0.081278 0.0898 BFGS: 86 15:27:32 0.079452 0.0885 BFGS: 87 15:27:32 0.077600 0.0872 BFGS: 88 15:27:32 0.075722 0.0859 BFGS: 89 15:27:32 0.073819 0.0845 BFGS: 90 15:27:32 0.071892 0.0831 BFGS: 91 15:27:32 0.069941 0.0817 BFGS: 92 15:27:32 0.067967 0.0802 BFGS: 93 15:27:32 0.065972 0.0786 BFGS: 94 15:27:32 0.063956 0.0771 BFGS: 95 15:27:32 0.061923 0.0755 BFGS: 96 15:27:32 0.059872 0.0738 BFGS: 97 15:27:32 0.057806 0.0721 BFGS: 98 15:27:32 0.055728 0.0704 BFGS: 99 15:27:32 0.053640 0.0686 BFGS: 100 15:27:33 0.051544 0.0668 BFGS: 101 15:27:33 0.049442 0.0650 BFGS: 102 15:27:33 0.047339 0.0631 BFGS: 103 15:27:33 0.045237 0.0612 BFGS: 104 15:27:33 0.043140 0.0593 BFGS: 105 15:27:33 0.041050 0.0573 BFGS: 106 15:27:33 0.038970 0.0553 BFGS: 107 15:27:33 0.036903 0.0533 BFGS: 108 15:27:33 0.034854 0.0513 BFGS: 109 15:27:33 0.032825 0.0492 BFGS: 110 15:27:33 0.030821 0.0472 BFGS: 111 15:27:33 0.028846 0.0451 BFGS: 112 15:27:33 0.026905 0.0430 BFGS: 113 15:27:33 0.025001 0.0409 BFGS: 114 15:27:33 0.023139 0.0388 BFGS: 115 15:27:33 0.021324 0.0366 BFGS: 116 15:27:33 0.019561 0.0345 BFGS: 117 15:27:33 0.017853 0.0324 BFGS: 118 15:27:33 0.016205 0.0303 BFGS: 119 15:27:33 0.014622 0.0299 BFGS: 120 15:27:33 0.013108 0.0294 BFGS: 121 15:27:33 0.011667 0.0287 BFGS: 122 15:27:33 0.010303 0.0278 BFGS: 123 15:27:33 0.009019 0.0267 BFGS: 124 15:27:33 0.007818 0.0254 BFGS: 125 15:27:33 0.006703 0.0239 BFGS: 126 15:27:33 0.005676 0.0224 BFGS: 127 15:27:33 0.004738 0.0207 BFGS: 128 15:27:33 0.003892 0.0189 BFGS: 129 15:27:33 0.003137 0.0170 BFGS: 130 15:27:33 0.002472 0.0150 BFGS: 131 15:27:33 0.001897 0.0130 BFGS: 132 15:27:33 0.001410 0.0111 BFGS: 133 15:27:33 0.001006 0.0091 BFGS: 134 15:27:33 0.000681 0.0073 BFGS: 135 15:27:33 0.000431 0.0055 BFGS: 136 15:27:33 0.000248 0.0040 BFGS: 137 15:27:33 0.000124 0.0026 BFGS: 138 15:27:33 0.000049 0.0014 BFGS: 139 15:27:33 0.000012 0.0006 BFGS: 140 15:27:33 0.000003 0.0002 BFGS: 141 15:27:33 0.000001 0.0001 BFGS: 142 15:27:33 0.000000 0.0000 BFGS: 143 15:27:33 0.000000 0.0000 BFGS: 144 15:27:33 0.000000 0.0000 BFGS: 145 15:27:33 0.000000 0.0000 BFGS: 146 15:27:33 0.000000 0.0000 BFGS: 147 15:27:33 0.000000 0.0000 BFGS: 148 15:27:33 0.000000 0.0000 BFGS: 149 15:27:33 0.000000 0.0000 BFGS: 150 15:27:33 0.000000 0.0000 BFGS: 151 15:27:33 0.000000 0.0000 Minimization converged after 151 steps. Maximum force component: 2.9601908916635445e-09 eV/Angstrom Maximum stress component: 7.88856603518007e-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([[4.7420107739027, -3.5845354278149825e-17, 4.361564759393719e-35], [-2.37100538695135, 4.106701795219244, 7.875216149851058e-35], [1.6442267430306535e-35, 2.1916405424624388e-34, 11.777708039786603]]) forces = [[ 1.18916413e-36 -2.05969275e-36 -2.96019089e-09] [-2.37832827e-36 1.02984629e-36 -2.96019089e-09] [-2.67561930e-36 2.57461593e-36 2.96019089e-09] [ 5.94582071e-37 5.50843538e-44 2.96019089e-09]] stress = [-7.88856604e-11 -7.88856604e-11 -3.16549919e-11 -9.07325842e-39 2.14588473e-46 4.06447435e-26] energy per atom = 1.8597450762252252e-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