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 15:27:30 -1.843078 0.7085 BFGS: 1 15:27:30 -1.864704 0.7127 BFGS: 2 15:27:30 -1.975092 0.7418 BFGS: 3 15:27:30 -2.091192 0.7844 BFGS: 4 15:27:30 -2.216444 0.9497 BFGS: 5 15:27:30 -2.358686 1.2269 BFGS: 6 15:27:30 -2.510592 1.3384 BFGS: 7 15:27:30 -2.663227 1.2011 BFGS: 8 15:27:30 -2.808961 0.9999 BFGS: 9 15:27:30 -2.959619 1.0401 BFGS: 10 15:27:30 -3.114486 1.0776 BFGS: 11 15:27:30 -3.271776 1.1481 BFGS: 12 15:27:30 -3.444486 1.3581 BFGS: 13 15:27:30 -3.631607 1.4668 BFGS: 14 15:27:30 -3.816503 1.3948 BFGS: 15 15:27:30 -3.982005 1.2647 BFGS: 16 15:27:30 -4.146292 1.4398 BFGS: 17 15:27:30 -4.324779 1.5978 BFGS: 18 15:27:30 -4.508130 1.6066 BFGS: 19 15:27:30 -4.687667 1.4312 BFGS: 20 15:27:30 -4.862353 1.4193 BFGS: 21 15:27:30 -5.026334 1.3204 BFGS: 22 15:27:30 -5.169362 1.2420 BFGS: 23 15:27:30 -5.317871 1.3489 BFGS: 24 15:27:30 -5.474544 1.3075 BFGS: 25 15:27:30 -5.626505 1.2726 BFGS: 26 15:27:30 -5.769814 1.1902 BFGS: 27 15:27:30 -5.898168 1.2338 BFGS: 28 15:27:30 -6.008061 1.4150 BFGS: 29 15:27:30 -6.119626 1.3633 BFGS: 30 15:27:30 -6.236712 1.3083 BFGS: 31 15:27:30 -6.341657 1.4547 BFGS: 32 15:27:30 -6.401223 1.7264 BFGS: 33 15:27:30 -6.452986 1.4811 BFGS: 34 15:27:30 -6.518944 1.0573 BFGS: 35 15:27:30 -6.560274 0.7489 BFGS: 36 15:27:30 -6.588257 0.5515 BFGS: 37 15:27:30 -6.609608 0.4123 BFGS: 38 15:27:30 -6.619081 0.1781 BFGS: 39 15:27:30 -6.621873 0.1484 BFGS: 40 15:27:30 -6.626641 0.0399 BFGS: 41 15:27:30 -6.626927 0.0114 BFGS: 42 15:27:30 -6.626943 0.0006 BFGS: 43 15:27:30 -6.626943 0.0001 BFGS: 44 15:27:30 -6.626943 0.0000 BFGS: 45 15:27:30 -6.626943 0.0000 BFGS: 46 15:27:30 -6.626943 0.0000 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 15:27:31 117.237539 233.9902 BFGS: 1 15:27:31 76.944335 159.2812 BFGS: 2 15:27:31 66.822957 141.8905 BFGS: 3 15:27:31 59.344454 129.1273 BFGS: 4 15:27:31 53.101192 118.4099 BFGS: 5 15:27:31 47.607503 108.8674 BFGS: 6 15:27:31 42.664294 100.1590 BFGS: 7 15:27:31 38.175734 92.1298 BFGS: 8 15:27:31 34.081841 84.6841 BFGS: 9 15:27:31 30.336971 77.7459 BFGS: 10 15:27:31 26.900755 71.2703 BFGS: 11 15:27:31 23.755096 65.2406 BFGS: 12 15:27:31 20.882901 59.6409 BFGS: 13 15:27:31 18.267840 54.4548 BFGS: 14 15:27:31 15.893832 49.6713 BFGS: 15 15:27:31 13.739993 45.2670 BFGS: 16 15:27:31 11.786450 41.2030 BFGS: 17 15:27:31 9.994971 37.4021 BFGS: 18 15:27:31 8.370138 33.8910 BFGS: 19 15:27:31 6.911927 30.6846 BFGS: 20 15:27:31 5.612789 27.7723 BFGS: 21 15:27:31 4.456447 25.1381 BFGS: 22 15:27:31 3.419779 22.7389 BFGS: 23 15:27:31 2.484893 20.5495 BFGS: 24 15:27:31 1.639785 18.5461 BFGS: 25 15:27:31 0.875521 16.6980 BFGS: 26 15:27:31 0.188743 15.0004 BFGS: 27 15:27:31 -0.429004 13.4211 BFGS: 28 15:27:31 -0.983946 11.9564 BFGS: 29 15:27:31 -1.481756 10.6063 BFGS: 30 15:27:31 -1.933754 9.3565 BFGS: 31 15:27:31 -2.342837 8.2056 BFGS: 32 15:27:31 -2.709928 7.1549 BFGS: 33 15:27:31 -3.035177 6.2054 BFGS: 34 15:27:31 -3.319516 5.3550 BFGS: 35 15:27:31 -3.566428 4.5816 BFGS: 36 15:27:31 -3.784061 3.8404 BFGS: 37 15:27:31 -3.976867 3.1579 BFGS: 38 15:27:31 -4.149927 2.5514 BFGS: 39 15:27:31 -4.311782 2.3888 BFGS: 40 15:27:31 -4.466295 2.3140 BFGS: 41 15:27:31 -4.614423 2.2690 BFGS: 42 15:27:31 -4.755906 2.2417 BFGS: 43 15:27:31 -4.890161 2.2173 BFGS: 44 15:27:31 -5.015835 2.1334 BFGS: 45 15:27:31 -5.131526 2.0342 BFGS: 46 15:27:31 -5.239294 1.9339 BFGS: 47 15:27:31 -5.341999 1.8355 BFGS: 48 15:27:31 -5.440615 1.7354 BFGS: 49 15:27:31 -5.535895 1.6395 BFGS: 50 15:27:31 -5.628358 1.5444 BFGS: 51 15:27:31 -5.719060 1.4541 BFGS: 52 15:27:31 -5.807743 1.3625 BFGS: 53 15:27:31 -5.893089 1.2692 BFGS: 54 15:27:31 -5.974124 1.3232 BFGS: 55 15:27:31 -6.049891 1.3795 BFGS: 56 15:27:31 -6.119566 1.4207 BFGS: 57 15:27:31 -6.182755 1.4424 BFGS: 58 15:27:31 -6.239595 1.4408 BFGS: 59 15:27:31 -6.290535 1.4084 BFGS: 60 15:27:31 -6.335762 1.3446 BFGS: 61 15:27:31 -6.376210 1.2710 BFGS: 62 15:27:31 -6.412454 1.1846 BFGS: 63 15:27:31 -6.444761 1.0827 BFGS: 64 15:27:31 -6.473491 0.9679 BFGS: 65 15:27:31 -6.499005 0.8409 BFGS: 66 15:27:31 -6.521593 0.7034 BFGS: 67 15:27:31 -6.541497 0.5578 BFGS: 68 15:27:31 -6.558907 0.4609 BFGS: 69 15:27:31 -6.573998 0.4323 BFGS: 70 15:27:31 -6.586923 0.3959 BFGS: 71 15:27:31 -6.597772 0.3539 BFGS: 72 15:27:31 -6.606624 0.3076 BFGS: 73 15:27:31 -6.613404 0.3248 BFGS: 74 15:27:31 -6.616598 0.4503 BFGS: 75 15:27:31 -6.617387 0.4576 BFGS: 76 15:27:31 -6.619492 0.4272 BFGS: 77 15:27:31 -6.619964 0.3962 BFGS: 78 15:27:31 -6.621575 0.2750 BFGS: 79 15:27:31 -6.623266 0.1586 BFGS: 80 15:27:31 -6.625732 0.0473 BFGS: 81 15:27:31 -6.626774 0.0335 BFGS: 82 15:27:31 -6.626936 0.0135 BFGS: 83 15:27:31 -6.626943 0.0021 BFGS: 84 15:27:31 -6.626943 0.0001 BFGS: 85 15:27:31 -6.626943 0.0000 BFGS: 86 15:27:31 -6.626943 0.0000 BFGS: 87 15:27:31 -6.626943 0.0000 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