element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] 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 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 14:57:18 -0.763187 0.6752 BFGS: 1 14:57:18 -0.778797 0.6873 BFGS: 2 14:57:18 -0.864215 0.7514 BFGS: 3 14:57:18 -0.957329 0.8166 BFGS: 4 14:57:18 -1.060595 0.9089 BFGS: 5 14:57:18 -1.194396 1.0873 BFGS: 6 14:57:18 -1.356742 1.4060 BFGS: 7 14:57:18 -1.555889 1.8979 BFGS: 8 14:57:18 -1.743297 1.6791 BFGS: 9 14:57:18 -1.906641 1.4061 BFGS: 10 14:57:18 -2.076933 1.3989 BFGS: 11 14:57:18 -2.245456 1.3230 BFGS: 12 14:57:18 -2.403918 1.1434 BFGS: 13 14:57:18 -2.547546 1.0616 BFGS: 14 14:57:18 -2.648994 0.8628 BFGS: 15 14:57:18 -2.746766 0.6341 BFGS: 16 14:57:18 -2.711297 1.6450 BFGS: 17 14:57:18 -2.759482 0.5082 BFGS: 18 14:57:18 -2.763341 0.3770 BFGS: 19 14:57:18 -2.773571 0.2533 BFGS: 20 14:57:18 -2.788151 0.3042 BFGS: 21 14:57:18 -2.806204 0.3539 BFGS: 22 14:57:18 -2.852899 0.6744 BFGS: 23 14:57:18 -2.924372 0.5797 BFGS: 24 14:57:18 -2.983066 0.7169 BFGS: 25 14:57:18 -3.049032 0.8346 BFGS: 26 14:57:18 -3.119788 0.9222 BFGS: 27 14:57:18 -3.199968 0.9652 BFGS: 28 14:57:18 -3.283523 0.7461 BFGS: 29 14:57:18 -3.334765 0.9833 BFGS: 30 14:57:18 -3.383872 1.0261 BFGS: 31 14:57:18 -3.429199 0.8369 BFGS: 32 14:57:18 -3.455717 0.6999 BFGS: 33 14:57:18 -3.470492 0.5717 BFGS: 34 14:57:18 -3.487683 0.0896 BFGS: 35 14:57:18 -3.488321 0.0122 BFGS: 36 14:57:18 -3.488331 0.0013 BFGS: 37 14:57:18 -3.488331 0.0001 BFGS: 38 14:57:18 -3.488331 0.0000 BFGS: 39 14:57:18 -3.488331 0.0000 BFGS: 40 14:57:18 -3.488331 0.0000 Minimization converged after 40 steps. Maximum force component: 9.478859688940828e-32 eV/Angstrom Maximum stress component: 1.517100057613727e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.307049377439682, 1.914893994126045e-16, 7.239795079586301e-36], [-1.153524688719841, 1.9979633686478366, -1.3013813549609223e-35], [-5.383479177785081e-36, 1.0003600030420531e-35, 3.857867236956867]]) forces = [[ 1.89577194e-32 1.57352605e-48 -6.34025133e-32] [ 9.47885969e-32 -6.56714663e-32 6.34025133e-32]] stress = [ 1.51710006e-10 1.51710006e-10 9.26208392e-11 2.66522826e-34 -4.61631076e-34 -3.92232961e-26] energy per atom = -1.7410740522173058 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 14:57:19 -1.191184 0.8947 BFGS: 1 14:57:19 -1.225918 0.9255 BFGS: 2 14:57:19 -1.374344 1.1981 BFGS: 3 14:57:19 -1.532403 1.1847 BFGS: 4 14:57:19 -1.717051 1.6844 BFGS: 5 14:57:19 -1.979763 1.9368 BFGS: 6 14:57:19 -2.203159 1.4827 BFGS: 7 14:57:19 -2.422982 1.5245 BFGS: 8 14:57:19 -2.678783 2.3374 BFGS: 9 14:57:19 -2.918999 1.6299 BFGS: 10 14:57:19 -3.157078 1.5614 BFGS: 11 14:57:19 -3.338961 1.0365 BFGS: 12 14:57:19 -3.451294 0.4526 BFGS: 13 14:57:19 -3.483499 0.2094 BFGS: 14 14:57:19 -3.483710 0.3534 BFGS: 15 14:57:19 -3.485974 0.1638 BFGS: 16 14:57:19 -3.486673 0.1309 BFGS: 17 14:57:19 -3.488325 0.0099 BFGS: 18 14:57:19 -3.488331 0.0005 BFGS: 19 14:57:19 -3.488331 0.0000 BFGS: 20 14:57:19 -3.488331 0.0000 BFGS: 21 14:57:19 -3.488331 0.0000 BFGS: 22 14:57:19 -3.488331 0.0000 Minimization converged after 22 steps. Maximum force component: 1.8957719376415403e-32 eV/Angstrom Maximum stress component: 1.7237490300593976e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.307049377261247, 7.594101163967396e-17, -2.46001543475635e-35], [-1.1535246886306234, 1.9979633684933105, -5.991658874942602e-35], [-8.279380218251938e-35, -2.6255611015272505e-34, 3.857867236946378]]) forces = [[ 1.89577194e-32 6.24030158e-49 1.58506283e-32] [-1.89577194e-32 1.64178666e-32 -1.58506283e-32]] stress = [-1.72374903e-11 -1.72374903e-11 1.36654496e-11 5.33045652e-34 2.47815465e-46 -6.22243634e-27] energy per atom = -1.741074052217307 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 14:57:20 -0.977049 0.7882 BFGS: 1 14:57:20 -1.003954 0.8072 BFGS: 2 14:57:20 -1.131385 0.8944 BFGS: 3 14:57:20 -1.273121 1.0788 BFGS: 4 14:57:20 -1.433566 1.2896 BFGS: 5 14:57:20 -1.600178 1.2284 BFGS: 6 14:57:20 -1.836319 2.0709 BFGS: 7 14:57:20 -2.099485 1.5554 BFGS: 8 14:57:20 -2.324630 1.5770 BFGS: 9 14:57:20 -2.568816 2.1801 BFGS: 10 14:57:20 -2.837697 2.1223 BFGS: 11 14:57:20 -3.071522 1.7646 BFGS: 12 14:57:20 -3.287483 1.2042 BFGS: 13 14:57:20 -3.429838 0.6544 BFGS: 14 14:57:20 -3.482405 0.2018 BFGS: 15 14:57:20 -3.483880 0.3056 BFGS: 16 14:57:20 -3.485350 0.2342 BFGS: 17 14:57:20 -3.488315 0.0183 BFGS: 18 14:57:20 -3.488330 0.0027 BFGS: 19 14:57:20 -3.488331 0.0000 BFGS: 20 14:57:20 -3.488331 0.0000 BFGS: 21 14:57:20 -3.488331 0.0000 Minimization converged after 21 steps. Maximum force component: 2.014257683772707e-32 eV/Angstrom Maximum stress component: 4.0158833104255264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.30704937729397, 1.0308511134820354e-17, -5.0724086354094895e-36], [-1.153524688646985, 1.997963368521648, -8.377398555660872e-36], [-2.6336452863680274e-35, -6.782641270019275e-35, 3.8578672367672393]]) forces = [[ 2.01425768e-32 -1.84700999e-32 1.58506283e-32] [-2.01425768e-32 1.84700999e-32 -1.58506283e-32]] stress = [-9.01013685e-12 -9.01013685e-12 -4.01588331e-11 -3.03583584e-45 -1.07058508e-45 2.09934261e-27] energy per atom = -1.7410740522173047 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 14:57:21 -0.828251 0.7017 BFGS: 1 14:57:21 -0.849591 0.7180 BFGS: 2 14:57:21 -0.963675 0.8044 BFGS: 3 14:57:21 -1.091168 0.8965 BFGS: 4 14:57:21 -1.232812 0.9988 BFGS: 5 14:57:21 -1.395009 1.3089 BFGS: 6 14:57:21 -1.567195 1.2586 BFGS: 7 14:57:21 -1.794731 2.0738 BFGS: 8 14:57:21 -2.071659 1.7233 BFGS: 9 14:57:21 -2.302793 1.6236 BFGS: 10 14:57:21 -2.548859 2.1035 BFGS: 11 14:57:21 -2.831535 2.3171 BFGS: 12 14:57:21 -3.074978 1.8181 BFGS: 13 14:57:21 -3.293943 1.2489 BFGS: 14 14:57:21 -3.436357 0.6436 BFGS: 15 14:57:21 -3.484802 0.2224 BFGS: 16 14:57:21 -3.485681 0.1941 BFGS: 17 14:57:21 -3.488296 0.0282 BFGS: 18 14:57:21 -3.488297 0.0252 BFGS: 19 14:57:21 -3.488331 0.0008 BFGS: 20 14:57:21 -3.488331 0.0001 BFGS: 21 14:57:21 -3.488331 0.0000 BFGS: 22 14:57:21 -3.488331 0.0000 Minimization converged after 22 steps. Maximum force component: 4.265486859787011e-32 eV/Angstrom Maximum stress component: 3.007034309516839e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.307049377311842, 8.1286852349862e-17, -2.3924124084664355e-35], [-1.153524688655921, 1.9979633685371232, -3.904071170381833e-35], [-7.440707363928367e-35, -1.9841960006172922e-34, 3.8578672369334943]]) forces = [[ 2.36971492e-32 8.20893329e-33 -4.55292238e-67] [ 4.26548686e-32 -2.46267999e-32 1.86326328e-67]] stress = [ 2.86728804e-11 2.86728804e-11 3.00703431e-11 -5.33045652e-34 2.69493844e-45 9.83183332e-27] energy per atom = -1.7410740522173056 =============================================== Parameter sets [0, 1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0