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: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== 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 15:00:13 -0.006879 0.012781 BFGS: 1 15:00:13 -0.006886 0.012793 BFGS: 2 15:00:13 -0.009021 0.016599 BFGS: 3 15:00:13 -0.011787 0.021453 BFGS: 4 15:00:13 -0.015353 0.027604 BFGS: 5 15:00:13 -0.019930 0.035338 BFGS: 6 15:00:13 -0.025775 0.044971 BFGS: 7 15:00:13 -0.033189 0.056837 BFGS: 8 15:00:13 -0.042524 0.071247 BFGS: 9 15:00:13 -0.054175 0.088432 BFGS: 10 15:00:13 -0.068555 0.108434 BFGS: 11 15:00:13 -0.086067 0.130939 BFGS: 12 15:00:13 -0.107020 0.154989 BFGS: 13 15:00:13 -0.131516 0.178554 BFGS: 14 15:00:13 -0.159238 0.197849 BFGS: 15 15:00:13 -0.189124 0.206299 BFGS: 16 15:00:13 -0.218848 0.192989 BFGS: 17 15:00:13 -0.244012 0.140328 BFGS: 18 15:00:13 -0.256922 0.020602 BFGS: 19 15:00:13 -0.257070 0.009799 BFGS: 20 15:00:13 -0.257107 0.000590 BFGS: 21 15:00:13 -0.257107 0.000232 BFGS: 22 15:00:13 -0.257107 0.000222 BFGS: 23 15:00:13 -0.257107 0.000242 BFGS: 24 15:00:13 -0.257107 0.000372 BFGS: 25 15:00:14 -0.257107 0.000584 BFGS: 26 15:00:14 -0.257108 0.000773 BFGS: 27 15:00:14 -0.257108 0.000768 BFGS: 28 15:00:14 -0.257108 0.000440 BFGS: 29 15:00:14 -0.257108 0.000126 BFGS: 30 15:00:14 -0.257108 0.000010 BFGS: 31 15:00:14 -0.257108 0.000001 BFGS: 32 15:00:14 -0.257108 0.000000 BFGS: 33 15:00:14 -0.257108 0.000000 Minimization converged after 33 steps. Maximum force component: 1.0957365017292468e-32 eV/Angstrom Maximum stress component: 1.516291351645743e-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([[2.6669011854893956, -4.8644251989811536e-17, 8.527088214477907e-37], [-1.3334505927446978, 2.3096041760166535, -7.128565986980983e-37], [7.099827692684622e-37, -2.7433528797610226e-36, 2.1775157082522556]]) forces = [[ 1.09573650e-32 -1.99862233e-49 3.50348257e-69] [-1.09573650e-32 1.99862233e-49 -3.50348257e-69]] stress = [ 1.36885420e-10 1.36885420e-10 1.51629135e-10 6.12719378e-34 -3.53753698e-34 4.90975041e-26] energy per atom = -0.12855416149102733 =============================================== ==== 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 15:00:15 -0.008927 0.015675 BFGS: 1 15:00:15 -0.008938 0.015692 BFGS: 2 15:00:15 -0.011515 0.019891 BFGS: 3 15:00:15 -0.014758 0.024998 BFGS: 4 15:00:15 -0.018797 0.031091 BFGS: 5 15:00:15 -0.023768 0.038174 BFGS: 6 15:00:15 -0.029793 0.046106 BFGS: 7 15:00:15 -0.036952 0.054497 BFGS: 8 15:00:15 -0.045231 0.062530 BFGS: 9 15:00:15 -0.054443 0.068694 BFGS: 10 15:00:15 -0.064096 0.070378 BFGS: 11 15:00:15 -0.073186 0.063249 BFGS: 12 15:00:15 -0.079886 0.040341 BFGS: 13 15:00:15 -0.081081 0.026622 BFGS: 14 15:00:15 -0.081537 0.014836 BFGS: 15 15:00:15 -0.081562 0.011430 BFGS: 16 15:00:15 -0.081565 0.010926 BFGS: 17 15:00:15 -0.081579 0.010223 BFGS: 18 15:00:15 -0.081623 0.013854 BFGS: 19 15:00:15 -0.081892 0.043077 BFGS: 20 15:00:16 -0.083239 0.120278 BFGS: 21 15:00:16 -0.098788 0.595269 BFGS: 22 15:00:16 -0.153092 1.168916 BFGS: 23 15:00:16 -0.203478 0.544480 BFGS: 24 15:00:16 -0.219132 0.349238 BFGS: 25 15:00:16 -0.235380 0.291815 BFGS: 26 15:00:16 -0.247924 0.200316 BFGS: 27 15:00:16 -0.254851 0.067490 BFGS: 28 15:00:16 -0.255509 0.017907 BFGS: 29 15:00:16 -0.255557 0.007981 BFGS: 30 15:00:16 -0.255559 0.008215 BFGS: 31 15:00:16 -0.255631 0.012768 BFGS: 32 15:00:16 -0.255751 0.023744 BFGS: 33 15:00:16 -0.256131 0.039632 BFGS: 34 15:00:16 -0.256603 0.038926 BFGS: 35 15:00:16 -0.256964 0.025930 BFGS: 36 15:00:16 -0.228203 2.219694 BFGS: 37 15:00:16 -0.257049 0.015483 BFGS: 38 15:00:16 -0.257081 0.009234 BFGS: 39 15:00:16 -0.257101 0.000728 BFGS: 40 15:00:16 -0.257101 0.000926 BFGS: 41 15:00:16 -0.257102 0.001203 BFGS: 42 15:00:16 -0.257102 0.001641 BFGS: 43 15:00:16 -0.257102 0.002256 BFGS: 44 15:00:16 -0.257103 0.002961 BFGS: 45 15:00:16 -0.257105 0.003297 BFGS: 46 15:00:16 -0.257107 0.002555 BFGS: 47 15:00:16 -0.257108 0.000981 BFGS: 48 15:00:16 -0.257108 0.000107 BFGS: 49 15:00:16 -0.257108 0.000004 BFGS: 50 15:00:16 -0.257108 0.000002 BFGS: 51 15:00:16 -0.257108 0.000000 BFGS: 52 15:00:16 -0.257108 0.000000 Minimization converged after 52 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.033435978856965e-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([[2.6669011844543555, 1.3574637871759337e-17, -4.057410138664823e-36], [-1.3334505922271778, 2.3096041751202816, -8.143789959928011e-36], [-5.554607539188097e-35, -1.2536569472912552e-34, 2.1775157061658432]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.03343598e-11 -7.03343598e-11 -5.77117992e-11 5.10599482e-35 -4.05936460e-46 -2.56162732e-26] energy per atom = -0.1285541614910271 =============================================== ==== 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 15:00:18 -0.005657 0.010701 BFGS: 1 15:00:18 -0.005661 0.010710 BFGS: 2 15:00:18 -0.007426 0.013884 BFGS: 3 15:00:18 -0.009695 0.017876 BFGS: 4 15:00:18 -0.012593 0.022832 BFGS: 5 15:00:18 -0.016259 0.028877 BFGS: 6 15:00:18 -0.020843 0.036088 BFGS: 7 15:00:18 -0.026493 0.044422 BFGS: 8 15:00:18 -0.033329 0.053616 BFGS: 9 15:00:18 -0.041399 0.063012 BFGS: 10 15:00:18 -0.050596 0.071291 BFGS: 11 15:00:18 -0.060536 0.076046 BFGS: 12 15:00:18 -0.070353 0.073122 BFGS: 13 15:00:18 -0.078376 0.055631 BFGS: 14 15:00:18 -0.081646 0.012599 BFGS: 15 15:00:18 -0.081665 0.017583 BFGS: 16 15:00:18 -0.081673 0.017050 BFGS: 17 15:00:18 -0.081730 0.015801 BFGS: 18 15:00:18 -0.081911 0.027674 BFGS: 19 15:00:18 -0.082890 0.088396 BFGS: 20 15:00:18 -0.097333 0.526813 BFGS: 21 15:00:18 -0.155174 1.048829 BFGS: 22 15:00:18 -0.195340 0.432454 BFGS: 23 15:00:18 -0.213654 0.374141 BFGS: 24 15:00:18 -0.233601 0.312850 BFGS: 25 15:00:18 -0.248641 0.199584 BFGS: 26 15:00:18 -0.255143 0.016670 BFGS: 27 15:00:18 -0.255169 0.009376 BFGS: 28 15:00:18 -0.255177 0.008792 BFGS: 29 15:00:18 -0.255320 0.020276 BFGS: 30 15:00:18 -0.255540 0.036412 BFGS: 31 15:00:18 -0.255930 0.052631 BFGS: 32 15:00:18 -0.256331 0.052158 BFGS: 33 15:00:18 -0.256864 0.031272 BFGS: 34 15:00:18 -0.257086 0.004341 BFGS: 35 15:00:18 -0.257107 0.001490 BFGS: 36 15:00:18 -0.257108 0.000122 BFGS: 37 15:00:18 -0.257108 0.000002 BFGS: 38 15:00:18 -0.257108 0.000000 BFGS: 39 15:00:18 -0.257108 0.000000 BFGS: 40 15:00:18 -0.257108 0.000000 Minimization converged after 40 steps. Maximum force component: 4.3829460158141515e-32 eV/Angstrom Maximum stress component: 1.140290612507808e-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([[2.666901190903073, -1.3787607611942173e-16, 4.0211028338269276e-36], [-1.3334505954515365, 2.3096041807050356, 1.0678000348891812e-35], [6.580550323392863e-36, -5.6288338906779376e-36, 2.177515698853642]]) forces = [[ 4.38294602e-32 3.79574259e-32 2.74616526e-67] [-2.19147301e-32 -3.79574259e-32 -2.41573913e-67]] stress = [ 1.14029061e-10 1.14029061e-10 1.05158978e-10 -4.08479586e-34 -3.79497256e-46 -1.35830089e-26] energy per atom = -0.1285541614910271 =============================================== ==== 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 15:00:19 -0.003864 0.007564 BFGS: 1 15:00:19 -0.003867 0.007568 BFGS: 2 15:00:19 -0.005173 0.009989 BFGS: 3 15:00:19 -0.006890 0.013102 BFGS: 4 15:00:19 -0.009133 0.017056 BFGS: 5 15:00:19 -0.012039 0.022006 BFGS: 6 15:00:19 -0.015767 0.028085 BFGS: 7 15:00:19 -0.020490 0.035358 BFGS: 8 15:00:19 -0.026383 0.043746 BFGS: 9 15:00:19 -0.033586 0.052882 BFGS: 10 15:00:19 -0.042153 0.061894 BFGS: 11 15:00:19 -0.051942 0.069028 BFGS: 12 15:00:20 -0.062450 0.071072 BFGS: 13 15:00:20 -0.072526 0.062422 BFGS: 14 15:00:20 -0.079916 0.033645 BFGS: 15 15:00:20 -0.080531 0.034719 BFGS: 16 15:00:20 -0.081428 0.006943 BFGS: 17 15:00:20 -0.081466 0.002037 BFGS: 18 15:00:20 -0.081467 0.002562 BFGS: 19 15:00:20 -0.081467 0.002655 BFGS: 20 15:00:20 -0.081505 0.019216 BFGS: 21 15:00:20 -0.081542 0.062200 BFGS: 22 15:00:20 -0.081699 0.020048 BFGS: 23 15:00:20 -0.081791 0.034744 BFGS: 24 15:00:20 -0.081871 0.047863 BFGS: 25 15:00:20 -0.082332 0.119701 BFGS: 26 15:00:20 -0.082869 0.245291 BFGS: 27 15:00:20 -0.084975 0.429482 BFGS: 28 15:00:20 -0.107562 0.620948 BFGS: 29 15:00:20 -0.139728 0.668221 BFGS: 30 15:00:20 -0.163250 0.573954 BFGS: 31 15:00:20 -0.171747 0.441578 BFGS: 32 15:00:20 -0.186656 0.362351 BFGS: 33 15:00:20 -0.209280 0.251923 BFGS: 34 15:00:20 -0.223594 0.173635 BFGS: 35 15:00:20 -0.232628 0.118431 BFGS: 36 15:00:20 -0.238266 0.079798 BFGS: 37 15:00:20 -0.241769 0.053043 BFGS: 38 15:00:20 -0.243958 0.034759 BFGS: 39 15:00:20 -0.245345 0.022456 BFGS: 40 15:00:20 -0.246238 0.014320 BFGS: 41 15:00:20 -0.246814 0.009566 BFGS: 42 15:00:20 -0.247180 0.006206 BFGS: 43 15:00:20 -0.247409 0.003510 BFGS: 44 15:00:20 -0.247549 0.002172 BFGS: 45 15:00:20 -0.247636 0.001341 BFGS: 46 15:00:20 -0.247689 0.000826 BFGS: 47 15:00:20 -0.247721 0.000651 BFGS: 48 15:00:20 -0.247742 0.000319 BFGS: 49 15:00:20 -0.247754 0.000191 BFGS: 50 15:00:20 -0.247762 0.000148 BFGS: 51 15:00:20 -0.247766 0.000198 BFGS: 52 15:00:20 -0.247769 0.000167 BFGS: 53 15:00:20 -0.247771 0.000103 BFGS: 54 15:00:20 -0.247772 0.000042 BFGS: 55 15:00:20 -0.247773 0.000010 BFGS: 56 15:00:20 -0.247773 0.000020 BFGS: 57 15:00:20 -0.247773 0.000023 BFGS: 58 15:00:20 -0.247773 0.000016 BFGS: 59 15:00:20 -0.247773 0.000008 BFGS: 60 15:00:20 -0.247773 0.000001 BFGS: 61 15:00:20 -0.247774 0.000003 BFGS: 62 15:00:20 -0.247774 0.000004 BFGS: 63 15:00:20 -0.247774 0.000003 BFGS: 64 15:00:21 -0.247774 0.000002 BFGS: 65 15:00:21 -0.247774 0.000001 BFGS: 66 15:00:21 -0.247774 0.000000 BFGS: 67 15:00:21 -0.247774 0.000001 BFGS: 68 15:00:21 -0.247774 0.000000 BFGS: 69 15:00:21 -0.247774 0.000000 Minimization converged after 69 steps. Maximum force component: 5.580106649587846e-53 eV/Angstrom Maximum stress component: 5.4545449531097705e-15 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([[1.8903507112628428, 1.926796065471064e-16, -1.9212475584631526e-19], [-0.9451753556314213, 1.637091738015605, -3.8424951169264415e-19], [-9.799193545553691e-19, -2.8287835156833343e-18, 9.763323931175973]]) forces = [[-1.93300565e-53 5.58010665e-53 -1.44070642e-71] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.45454495e-15 -5.45454495e-15 -6.06203903e-49 -1.58037641e-33 -5.47458448e-34 1.19577174e-30] energy per atom = -0.1238867878371756 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3