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 16:20:09 0.000164 0.003042 BFGS: 1 16:20:09 0.000163 0.003037 BFGS: 2 16:20:09 0.000020 0.000749 BFGS: 3 16:20:09 0.000006 0.000331 BFGS: 4 16:20:09 0.000001 0.000119 BFGS: 5 16:20:09 0.000000 0.000046 BFGS: 6 16:20:09 0.000000 0.000018 BFGS: 7 16:20:09 0.000000 0.000007 BFGS: 8 16:20:09 0.000000 0.000003 BFGS: 9 16:20:09 0.000000 0.000001 BFGS: 10 16:20:09 0.000000 0.000000 BFGS: 11 16:20:09 0.000000 0.000000 BFGS: 12 16:20:09 0.000000 0.000000 BFGS: 13 16:20:09 0.000000 0.000000 BFGS: 14 16:20:09 0.000000 0.000000 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 16:20:10 50.147275 87.274640 BFGS: 1 16:20:10 34.118109 67.580291 BFGS: 2 16:20:10 25.356199 55.926462 BFGS: 3 16:20:10 20.090290 48.294925 BFGS: 4 16:20:10 16.220933 42.206219 BFGS: 5 16:20:10 13.162319 36.973308 BFGS: 6 16:20:10 10.661701 32.309471 BFGS: 7 16:20:10 8.584819 28.072413 BFGS: 8 16:20:10 6.850222 24.185489 BFGS: 9 16:20:10 5.403261 20.606291 BFGS: 10 16:20:10 4.204003 17.311884 BFGS: 11 16:20:10 3.221190 14.291728 BFGS: 12 16:20:10 2.428729 11.543371 BFGS: 13 16:20:10 1.803579 9.069774 BFGS: 14 16:20:10 1.324444 6.877506 BFGS: 15 16:20:10 0.970934 4.975393 BFGS: 16 16:20:10 0.723043 3.373351 BFGS: 17 16:20:10 0.560859 2.081183 BFGS: 18 16:20:10 0.464465 1.107102 BFGS: 19 16:20:10 0.414075 0.455491 BFGS: 20 16:20:10 0.390484 0.216675 BFGS: 21 16:20:10 0.376829 0.187029 BFGS: 22 16:20:10 0.363539 0.181492 BFGS: 23 16:20:10 0.350702 0.176161 BFGS: 24 16:20:10 0.338297 0.171055 BFGS: 25 16:20:10 0.326301 0.166188 BFGS: 26 16:20:10 0.314689 0.161578 BFGS: 27 16:20:10 0.303436 0.157241 BFGS: 28 16:20:10 0.292513 0.153196 BFGS: 29 16:20:10 0.281891 0.149460 BFGS: 30 16:20:10 0.271540 0.146051 BFGS: 31 16:20:10 0.261426 0.142989 BFGS: 32 16:20:10 0.251516 0.140293 BFGS: 33 16:20:10 0.241774 0.137945 BFGS: 34 16:20:10 0.232199 0.135124 BFGS: 35 16:20:10 0.222861 0.131465 BFGS: 36 16:20:10 0.213839 0.126928 BFGS: 37 16:20:10 0.205213 0.121473 BFGS: 38 16:20:10 0.197070 0.118240 BFGS: 39 16:20:10 0.189489 0.118252 BFGS: 40 16:20:10 0.182492 0.118259 BFGS: 41 16:20:10 0.176057 0.118257 BFGS: 42 16:20:10 0.170158 0.118242 BFGS: 43 16:20:10 0.164770 0.118211 BFGS: 44 16:20:10 0.159864 0.118160 BFGS: 45 16:20:10 0.155412 0.118085 BFGS: 46 16:20:10 0.151382 0.117982 BFGS: 47 16:20:10 0.147743 0.117847 BFGS: 48 16:20:10 0.144462 0.117676 BFGS: 49 16:20:10 0.141503 0.119425 BFGS: 50 16:20:10 0.138833 0.124761 BFGS: 51 16:20:10 0.136415 0.129384 BFGS: 52 16:20:10 0.134214 0.133271 BFGS: 53 16:20:10 0.132195 0.136399 BFGS: 54 16:20:10 0.130325 0.138748 BFGS: 55 16:20:10 0.128572 0.140299 BFGS: 56 16:20:10 0.126910 0.141035 BFGS: 57 16:20:10 0.125312 0.140942 BFGS: 58 16:20:10 0.123758 0.140006 BFGS: 59 16:20:10 0.122230 0.138210 BFGS: 60 16:20:10 0.120712 0.135620 BFGS: 61 16:20:10 0.119203 0.132849 BFGS: 62 16:20:10 0.117704 0.130026 BFGS: 63 16:20:10 0.116214 0.127150 BFGS: 64 16:20:10 0.114732 0.124222 BFGS: 65 16:20:10 0.113253 0.121240 BFGS: 66 16:20:10 0.111776 0.118206 BFGS: 67 16:20:10 0.110298 0.115117 BFGS: 68 16:20:10 0.108816 0.111974 BFGS: 69 16:20:10 0.107328 0.108777 BFGS: 70 16:20:10 0.105832 0.105526 BFGS: 71 16:20:10 0.104326 0.103780 BFGS: 72 16:20:10 0.102807 0.102957 BFGS: 73 16:20:10 0.101275 0.102113 BFGS: 74 16:20:10 0.099726 0.101246 BFGS: 75 16:20:10 0.098160 0.100354 BFGS: 76 16:20:10 0.096575 0.099435 BFGS: 77 16:20:10 0.094970 0.098489 BFGS: 78 16:20:10 0.093343 0.097514 BFGS: 79 16:20:10 0.091694 0.096508 BFGS: 80 16:20:10 0.090020 0.095470 BFGS: 81 16:20:10 0.088323 0.094399 BFGS: 82 16:20:10 0.086600 0.093295 BFGS: 83 16:20:10 0.084852 0.092154 BFGS: 84 16:20:10 0.083078 0.090978 BFGS: 85 16:20:10 0.081278 0.089765 BFGS: 86 16:20:10 0.079452 0.088514 BFGS: 87 16:20:10 0.077600 0.087224 BFGS: 88 16:20:10 0.075722 0.085895 BFGS: 89 16:20:10 0.073819 0.084527 BFGS: 90 16:20:10 0.071892 0.083118 BFGS: 91 16:20:10 0.069941 0.081669 BFGS: 92 16:20:10 0.067967 0.080180 BFGS: 93 16:20:10 0.065972 0.078650 BFGS: 94 16:20:10 0.063956 0.077080 BFGS: 95 16:20:10 0.061923 0.075469 BFGS: 96 16:20:10 0.059872 0.073819 BFGS: 97 16:20:10 0.057806 0.072130 BFGS: 98 16:20:10 0.055728 0.070403 BFGS: 99 16:20:10 0.053640 0.068638 BFGS: 100 16:20:10 0.051544 0.066837 BFGS: 101 16:20:10 0.049442 0.065000 BFGS: 102 16:20:10 0.047339 0.063130 BFGS: 103 16:20:10 0.045237 0.061228 BFGS: 104 16:20:10 0.043140 0.059297 BFGS: 105 16:20:10 0.041050 0.057336 BFGS: 106 16:20:10 0.038970 0.055348 BFGS: 107 16:20:10 0.036903 0.053335 BFGS: 108 16:20:10 0.034854 0.051299 BFGS: 109 16:20:10 0.032825 0.049242 BFGS: 110 16:20:10 0.030821 0.047168 BFGS: 111 16:20:10 0.028846 0.045079 BFGS: 112 16:20:10 0.026905 0.042978 BFGS: 113 16:20:11 0.025001 0.040870 BFGS: 114 16:20:11 0.023139 0.038757 BFGS: 115 16:20:11 0.021324 0.036644 BFGS: 116 16:20:11 0.019561 0.034536 BFGS: 117 16:20:11 0.017853 0.032436 BFGS: 118 16:20:11 0.016205 0.030349 BFGS: 119 16:20:11 0.014622 0.029947 BFGS: 120 16:20:11 0.013108 0.029416 BFGS: 121 16:20:11 0.011667 0.028685 BFGS: 122 16:20:11 0.010303 0.027761 BFGS: 123 16:20:11 0.009019 0.026655 BFGS: 124 16:20:11 0.007818 0.025376 BFGS: 125 16:20:11 0.006703 0.023940 BFGS: 126 16:20:11 0.005676 0.022361 BFGS: 127 16:20:11 0.004738 0.020658 BFGS: 128 16:20:11 0.003892 0.018851 BFGS: 129 16:20:11 0.003137 0.016962 BFGS: 130 16:20:11 0.002472 0.015018 BFGS: 131 16:20:11 0.001897 0.013047 BFGS: 132 16:20:11 0.001410 0.011078 BFGS: 133 16:20:11 0.001006 0.009146 BFGS: 134 16:20:11 0.000681 0.007288 BFGS: 135 16:20:11 0.000431 0.005542 BFGS: 136 16:20:11 0.000248 0.003951 BFGS: 137 16:20:11 0.000124 0.002561 BFGS: 138 16:20:11 0.000049 0.001420 BFGS: 139 16:20:11 0.000012 0.000580 BFGS: 140 16:20:11 0.000003 0.000208 BFGS: 141 16:20:11 0.000001 0.000080 BFGS: 142 16:20:11 0.000000 0.000030 BFGS: 143 16:20:11 0.000000 0.000011 BFGS: 144 16:20:11 0.000000 0.000004 BFGS: 145 16:20:11 0.000000 0.000002 BFGS: 146 16:20:11 0.000000 0.000001 BFGS: 147 16:20:11 0.000000 0.000000 BFGS: 148 16:20:11 0.000000 0.000000 BFGS: 149 16:20:11 0.000000 0.000000 BFGS: 150 16:20:11 0.000000 0.000000 BFGS: 151 16:20:11 0.000000 0.000000 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