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_ZhouZimmermanWong_2008_PdH__MO_114797992931_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 16:20:07 -1.843078 0.708496 BFGS: 1 16:20:07 -1.864704 0.712680 BFGS: 2 16:20:07 -1.975092 0.741764 BFGS: 3 16:20:07 -2.091192 0.784399 BFGS: 4 16:20:07 -2.216444 0.949686 BFGS: 5 16:20:07 -2.358686 1.226879 BFGS: 6 16:20:07 -2.510592 1.338437 BFGS: 7 16:20:07 -2.663227 1.201094 BFGS: 8 16:20:07 -2.808961 0.999946 BFGS: 9 16:20:07 -2.959619 1.040134 BFGS: 10 16:20:07 -3.114486 1.077631 BFGS: 11 16:20:07 -3.271776 1.148147 BFGS: 12 16:20:07 -3.444486 1.358122 BFGS: 13 16:20:07 -3.631607 1.466762 BFGS: 14 16:20:07 -3.816503 1.394820 BFGS: 15 16:20:07 -3.982005 1.264722 BFGS: 16 16:20:07 -4.146292 1.439771 BFGS: 17 16:20:07 -4.324779 1.597784 BFGS: 18 16:20:07 -4.508130 1.606568 BFGS: 19 16:20:07 -4.687667 1.431197 BFGS: 20 16:20:07 -4.862353 1.419281 BFGS: 21 16:20:07 -5.026334 1.320360 BFGS: 22 16:20:07 -5.169362 1.242026 BFGS: 23 16:20:07 -5.317871 1.348861 BFGS: 24 16:20:07 -5.474544 1.307506 BFGS: 25 16:20:07 -5.626505 1.272636 BFGS: 26 16:20:07 -5.769814 1.190176 BFGS: 27 16:20:07 -5.898168 1.233775 BFGS: 28 16:20:07 -6.008061 1.414964 BFGS: 29 16:20:07 -6.119626 1.363298 BFGS: 30 16:20:07 -6.236712 1.308334 BFGS: 31 16:20:07 -6.341657 1.454697 BFGS: 32 16:20:07 -6.401223 1.726435 BFGS: 33 16:20:07 -6.452986 1.481070 BFGS: 34 16:20:07 -6.518944 1.057293 BFGS: 35 16:20:07 -6.560274 0.748897 BFGS: 36 16:20:07 -6.588257 0.551501 BFGS: 37 16:20:07 -6.609608 0.412265 BFGS: 38 16:20:07 -6.619081 0.178130 BFGS: 39 16:20:07 -6.621873 0.148411 BFGS: 40 16:20:07 -6.626641 0.039854 BFGS: 41 16:20:07 -6.626927 0.011404 BFGS: 42 16:20:07 -6.626943 0.000644 BFGS: 43 16:20:07 -6.626943 0.000060 BFGS: 44 16:20:07 -6.626943 0.000002 BFGS: 45 16:20:07 -6.626943 0.000000 BFGS: 46 16:20:07 -6.626943 0.000000 Minimization converged after 46 steps. Maximum force component: 4.200751259429009e-11 eV/Angstrom Maximum stress component: 5.1096421007651116e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61820733] [0.66666666 0.33333334 0.11820733] [0.66666666 0.33333334 0.38179267] [0.33333333 0.66666667 0.88179267]] cellpar = Cell([[2.2881665087939993, 2.6740263306812573e-16, -3.469192043402021e-32], [-1.1440832543969996, 1.981610324704352, -6.938324652552784e-32], [-5.366069455786099e-32, -1.5491899835958587e-31, 8.24885074812897]]) forces = [[ 1.88025532e-32 -7.88927312e-43 4.20075126e-11] [ 4.70063829e-33 -2.44252330e-32 4.20075126e-11] [-1.88025532e-32 7.88927312e-43 -4.20075126e-11] [ 1.41019149e-32 -8.14174435e-33 -4.20075126e-11]] stress = [ 5.05089062e-11 5.05089062e-11 -5.10964210e-11 -1.13109761e-33 -2.17679865e-34 -2.84590189e-26] energy per atom = -1.653644558453039 =============================================== ==== 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 16:20:08 117.237539 233.990246 BFGS: 1 16:20:08 76.944335 159.281243 BFGS: 2 16:20:08 66.822957 141.890481 BFGS: 3 16:20:08 59.344454 129.127346 BFGS: 4 16:20:08 53.101192 118.409949 BFGS: 5 16:20:08 47.607503 108.867370 BFGS: 6 16:20:08 42.664294 100.158977 BFGS: 7 16:20:08 38.175734 92.129794 BFGS: 8 16:20:08 34.081841 84.684084 BFGS: 9 16:20:08 30.336971 77.745938 BFGS: 10 16:20:08 26.900755 71.270288 BFGS: 11 16:20:08 23.755096 65.240634 BFGS: 12 16:20:08 20.882901 59.640940 BFGS: 13 16:20:08 18.267840 54.454764 BFGS: 14 16:20:08 15.893832 49.671265 BFGS: 15 16:20:08 13.739993 45.266979 BFGS: 16 16:20:08 11.786450 41.202952 BFGS: 17 16:20:08 9.994971 37.402073 BFGS: 18 16:20:08 8.370138 33.891005 BFGS: 19 16:20:08 6.911927 30.684575 BFGS: 20 16:20:08 5.612789 27.772259 BFGS: 21 16:20:08 4.456447 25.138095 BFGS: 22 16:20:08 3.419779 22.738851 BFGS: 23 16:20:08 2.484893 20.549466 BFGS: 24 16:20:08 1.639785 18.546119 BFGS: 25 16:20:08 0.875521 16.697953 BFGS: 26 16:20:08 0.188743 15.000387 BFGS: 27 16:20:08 -0.429004 13.421065 BFGS: 28 16:20:08 -0.983946 11.956414 BFGS: 29 16:20:08 -1.481756 10.606290 BFGS: 30 16:20:08 -1.933754 9.356479 BFGS: 31 16:20:08 -2.342837 8.205583 BFGS: 32 16:20:08 -2.709928 7.154898 BFGS: 33 16:20:08 -3.035177 6.205361 BFGS: 34 16:20:08 -3.319516 5.354989 BFGS: 35 16:20:08 -3.566428 4.581574 BFGS: 36 16:20:08 -3.784061 3.840395 BFGS: 37 16:20:08 -3.976867 3.157862 BFGS: 38 16:20:08 -4.149927 2.551354 BFGS: 39 16:20:08 -4.311782 2.388771 BFGS: 40 16:20:08 -4.466295 2.313989 BFGS: 41 16:20:08 -4.614423 2.269022 BFGS: 42 16:20:08 -4.755906 2.241711 BFGS: 43 16:20:08 -4.890161 2.217289 BFGS: 44 16:20:08 -5.015835 2.133403 BFGS: 45 16:20:08 -5.131526 2.034233 BFGS: 46 16:20:08 -5.239294 1.933946 BFGS: 47 16:20:08 -5.341999 1.835540 BFGS: 48 16:20:08 -5.440615 1.735433 BFGS: 49 16:20:08 -5.535895 1.639546 BFGS: 50 16:20:08 -5.628358 1.544430 BFGS: 51 16:20:08 -5.719060 1.454091 BFGS: 52 16:20:08 -5.807743 1.362531 BFGS: 53 16:20:08 -5.893089 1.269161 BFGS: 54 16:20:08 -5.974124 1.323171 BFGS: 55 16:20:08 -6.049891 1.379522 BFGS: 56 16:20:08 -6.119566 1.420749 BFGS: 57 16:20:08 -6.182755 1.442418 BFGS: 58 16:20:08 -6.239595 1.440809 BFGS: 59 16:20:08 -6.290535 1.408379 BFGS: 60 16:20:08 -6.335762 1.344590 BFGS: 61 16:20:08 -6.376210 1.271019 BFGS: 62 16:20:08 -6.412454 1.184568 BFGS: 63 16:20:09 -6.444761 1.082698 BFGS: 64 16:20:09 -6.473491 0.967928 BFGS: 65 16:20:09 -6.499005 0.840856 BFGS: 66 16:20:09 -6.521593 0.703421 BFGS: 67 16:20:09 -6.541497 0.557807 BFGS: 68 16:20:09 -6.558907 0.460947 BFGS: 69 16:20:09 -6.573998 0.432254 BFGS: 70 16:20:09 -6.586923 0.395881 BFGS: 71 16:20:09 -6.597772 0.353890 BFGS: 72 16:20:09 -6.606624 0.307571 BFGS: 73 16:20:09 -6.613404 0.324776 BFGS: 74 16:20:09 -6.616598 0.450282 BFGS: 75 16:20:09 -6.617387 0.457646 BFGS: 76 16:20:09 -6.619492 0.427227 BFGS: 77 16:20:09 -6.619964 0.396214 BFGS: 78 16:20:09 -6.621575 0.275016 BFGS: 79 16:20:09 -6.623266 0.158640 BFGS: 80 16:20:09 -6.625732 0.047320 BFGS: 81 16:20:09 -6.626774 0.033543 BFGS: 82 16:20:09 -6.626936 0.013530 BFGS: 83 16:20:09 -6.626943 0.002100 BFGS: 84 16:20:09 -6.626943 0.000078 BFGS: 85 16:20:09 -6.626943 0.000002 BFGS: 86 16:20:09 -6.626943 0.000000 BFGS: 87 16:20:09 -6.626943 0.000000 Minimization converged after 87 steps. Maximum force component: 9.440323718058754e-10 eV/Angstrom Maximum stress component: 4.6179848021932945e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61820733] [0.66666666 0.33333334 0.11820733] [0.66666666 0.33333334 0.38179267] [0.33333333 0.66666667 0.88179267]] cellpar = Cell([[2.2881665087281733, -2.1469598536263076e-17, -4.317712009741184e-35], [-1.1440832543640866, 1.9816103246473513, -4.330345031174273e-34], [-5.196693828785636e-35, 3.2686786248739314e-34, 8.248850748339455]]) forces = [[ 3.76051063e-32 -3.25669774e-32 -9.44032372e-10] [-7.52102126e-32 6.51339548e-32 -9.44032372e-10] [-3.76051063e-32 3.25669774e-32 9.44032372e-10] [ 7.52102126e-32 -6.51339548e-32 9.44032372e-10]] stress = [-2.05466356e-11 -2.05466356e-11 -4.61798480e-11 -5.01208988e-44 -8.70719210e-34 5.87358215e-27] energy per atom = -1.6536445584530437 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0