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 15:34:45 -1.843078 0.708496 BFGS: 1 15:34:45 -1.864704 0.712680 BFGS: 2 15:34:45 -1.975092 0.741764 BFGS: 3 15:34:45 -2.091192 0.784399 BFGS: 4 15:34:45 -2.216444 0.949686 BFGS: 5 15:34:45 -2.358686 1.226879 BFGS: 6 15:34:45 -2.510592 1.338437 BFGS: 7 15:34:45 -2.663227 1.201094 BFGS: 8 15:34:45 -2.808961 0.999946 BFGS: 9 15:34:45 -2.959619 1.040134 BFGS: 10 15:34:45 -3.114486 1.077631 BFGS: 11 15:34:45 -3.271776 1.148147 BFGS: 12 15:34:45 -3.444486 1.358122 BFGS: 13 15:34:45 -3.631607 1.466762 BFGS: 14 15:34:45 -3.816503 1.394820 BFGS: 15 15:34:45 -3.982005 1.264722 BFGS: 16 15:34:45 -4.146292 1.439771 BFGS: 17 15:34:45 -4.324779 1.597784 BFGS: 18 15:34:45 -4.508130 1.606568 BFGS: 19 15:34:45 -4.687667 1.431197 BFGS: 20 15:34:45 -4.862353 1.419281 BFGS: 21 15:34:45 -5.026334 1.320360 BFGS: 22 15:34:45 -5.169362 1.242026 BFGS: 23 15:34:45 -5.317871 1.348861 BFGS: 24 15:34:45 -5.474544 1.307506 BFGS: 25 15:34:45 -5.626505 1.272636 BFGS: 26 15:34:45 -5.769814 1.190176 BFGS: 27 15:34:45 -5.898168 1.233775 BFGS: 28 15:34:45 -6.008061 1.414964 BFGS: 29 15:34:45 -6.119626 1.363298 BFGS: 30 15:34:45 -6.236712 1.308334 BFGS: 31 15:34:45 -6.341657 1.454697 BFGS: 32 15:34:45 -6.401223 1.726435 BFGS: 33 15:34:45 -6.452986 1.481070 BFGS: 34 15:34:45 -6.518944 1.057293 BFGS: 35 15:34:45 -6.560274 0.748897 BFGS: 36 15:34:45 -6.588257 0.551501 BFGS: 37 15:34:45 -6.609608 0.412265 BFGS: 38 15:34:45 -6.619081 0.178130 BFGS: 39 15:34:45 -6.621873 0.148411 BFGS: 40 15:34:45 -6.626641 0.039854 BFGS: 41 15:34:45 -6.626927 0.011404 BFGS: 42 15:34:45 -6.626943 0.000644 BFGS: 43 15:34:45 -6.626943 0.000060 BFGS: 44 15:34:45 -6.626943 0.000002 BFGS: 45 15:34:45 -6.626943 0.000000 BFGS: 46 15:34:45 -6.626943 0.000000 Minimization converged after 46 steps. Maximum force component: 4.201111637389121e-11 eV/Angstrom Maximum stress component: 5.109688406576817e-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, 2.424309400346766e-16, 4.1705492611671114e-32], [-1.1440832543969996, 1.981610324704351, 8.340041644467105e-32], [6.447645295459003e-32, 1.861467135133803e-31, 8.248850748128968]]) forces = [[-7.93232711e-33 1.52657707e-33 4.20111164e-11] [ 1.05764362e-32 -2.03543609e-33 4.20111164e-11] [ 8.81369679e-34 -1.52657707e-33 -4.20111164e-11] [-1.41019149e-32 8.14174435e-33 -4.20111164e-11]] stress = [ 5.05080376e-11 5.05080376e-11 -5.10968841e-11 -9.11161602e-34 -5.44198749e-35 -1.44296883e-27] energy per atom = -1.6536445584530381 =============================================== ==== 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 15:34:47 117.237539 233.990246 BFGS: 1 15:34:47 76.944335 159.281243 BFGS: 2 15:34:47 66.822957 141.890481 BFGS: 3 15:34:47 59.344454 129.127346 BFGS: 4 15:34:47 53.101192 118.409949 BFGS: 5 15:34:47 47.607503 108.867370 BFGS: 6 15:34:47 42.664294 100.158977 BFGS: 7 15:34:47 38.175734 92.129794 BFGS: 8 15:34:47 34.081841 84.684084 BFGS: 9 15:34:47 30.336971 77.745938 BFGS: 10 15:34:47 26.900755 71.270288 BFGS: 11 15:34:47 23.755096 65.240634 BFGS: 12 15:34:47 20.882901 59.640940 BFGS: 13 15:34:47 18.267840 54.454764 BFGS: 14 15:34:47 15.893832 49.671265 BFGS: 15 15:34:47 13.739993 45.266979 BFGS: 16 15:34:47 11.786450 41.202952 BFGS: 17 15:34:47 9.994971 37.402073 BFGS: 18 15:34:47 8.370138 33.891005 BFGS: 19 15:34:47 6.911927 30.684575 BFGS: 20 15:34:47 5.612789 27.772259 BFGS: 21 15:34:47 4.456447 25.138095 BFGS: 22 15:34:47 3.419779 22.738851 BFGS: 23 15:34:47 2.484893 20.549466 BFGS: 24 15:34:47 1.639785 18.546119 BFGS: 25 15:34:47 0.875521 16.697953 BFGS: 26 15:34:47 0.188743 15.000387 BFGS: 27 15:34:47 -0.429004 13.421065 BFGS: 28 15:34:47 -0.983946 11.956414 BFGS: 29 15:34:47 -1.481756 10.606290 BFGS: 30 15:34:47 -1.933754 9.356479 BFGS: 31 15:34:47 -2.342837 8.205583 BFGS: 32 15:34:47 -2.709928 7.154898 BFGS: 33 15:34:47 -3.035177 6.205361 BFGS: 34 15:34:47 -3.319516 5.354989 BFGS: 35 15:34:47 -3.566428 4.581574 BFGS: 36 15:34:47 -3.784061 3.840395 BFGS: 37 15:34:47 -3.976867 3.157862 BFGS: 38 15:34:47 -4.149927 2.551354 BFGS: 39 15:34:47 -4.311782 2.388771 BFGS: 40 15:34:47 -4.466295 2.313989 BFGS: 41 15:34:47 -4.614423 2.269022 BFGS: 42 15:34:47 -4.755906 2.241711 BFGS: 43 15:34:47 -4.890161 2.217289 BFGS: 44 15:34:47 -5.015835 2.133403 BFGS: 45 15:34:47 -5.131526 2.034233 BFGS: 46 15:34:47 -5.239294 1.933946 BFGS: 47 15:34:47 -5.341999 1.835540 BFGS: 48 15:34:47 -5.440615 1.735433 BFGS: 49 15:34:47 -5.535895 1.639546 BFGS: 50 15:34:47 -5.628358 1.544430 BFGS: 51 15:34:47 -5.719060 1.454091 BFGS: 52 15:34:47 -5.807743 1.362531 BFGS: 53 15:34:47 -5.893089 1.269161 BFGS: 54 15:34:47 -5.974124 1.323171 BFGS: 55 15:34:47 -6.049891 1.379522 BFGS: 56 15:34:47 -6.119566 1.420749 BFGS: 57 15:34:47 -6.182755 1.442418 BFGS: 58 15:34:47 -6.239595 1.440809 BFGS: 59 15:34:47 -6.290535 1.408379 BFGS: 60 15:34:47 -6.335762 1.344590 BFGS: 61 15:34:47 -6.376210 1.271019 BFGS: 62 15:34:47 -6.412454 1.184568 BFGS: 63 15:34:47 -6.444761 1.082698 BFGS: 64 15:34:47 -6.473491 0.967928 BFGS: 65 15:34:47 -6.499005 0.840856 BFGS: 66 15:34:47 -6.521593 0.703421 BFGS: 67 15:34:47 -6.541497 0.557807 BFGS: 68 15:34:47 -6.558907 0.460947 BFGS: 69 15:34:47 -6.573998 0.432254 BFGS: 70 15:34:47 -6.586923 0.395881 BFGS: 71 15:34:47 -6.597772 0.353890 BFGS: 72 15:34:47 -6.606624 0.307571 BFGS: 73 15:34:47 -6.613404 0.324776 BFGS: 74 15:34:47 -6.616598 0.450282 BFGS: 75 15:34:47 -6.617387 0.457646 BFGS: 76 15:34:47 -6.619492 0.427227 BFGS: 77 15:34:47 -6.619964 0.396214 BFGS: 78 15:34:47 -6.621575 0.275016 BFGS: 79 15:34:47 -6.623266 0.158640 BFGS: 80 15:34:47 -6.625732 0.047320 BFGS: 81 15:34:47 -6.626774 0.033543 BFGS: 82 15:34:47 -6.626936 0.013530 BFGS: 83 15:34:48 -6.626943 0.002100 BFGS: 84 15:34:48 -6.626943 0.000078 BFGS: 85 15:34:48 -6.626943 0.000002 BFGS: 86 15:34:48 -6.626943 0.000000 BFGS: 87 15:34:48 -6.626943 0.000000 Minimization converged after 87 steps. Maximum force component: 9.440413753459762e-10 eV/Angstrom Maximum stress component: 4.6179812402077765e-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([[2.2881665087281764, 1.1623032968475278e-17, 1.6191237364891473e-34], [-1.1440832543640882, 1.9816103246473482, 3.355606525735761e-34], [1.5169817484481885e-35, 3.7967485696062296e-34, 8.248850748339455]]) forces = [[-4.70063829e-33 8.14174435e-33 -9.44041375e-10] [-1.76273936e-32 -2.03543609e-33 -9.44041375e-10] [ 2.35031915e-32 -4.07087217e-32 9.44041375e-10] [ 1.76273936e-32 2.03543609e-33 9.44041375e-10]] stress = [-2.05470498e-11 -2.05470498e-11 -4.61798124e-11 8.16903701e-34 2.17679802e-34 -4.20598712e-27] energy per atom = -1.6536445584530448 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0