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: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:34:58 -0.024687 0.046128 BFGS: 1 15:34:58 -0.024721 0.046205 BFGS: 2 15:34:58 -0.027438 0.052553 BFGS: 3 15:34:58 -0.030582 0.059961 BFGS: 4 15:34:58 -0.034226 0.068603 BFGS: 5 15:34:58 -0.038459 0.078688 BFGS: 6 15:34:58 -0.043388 0.090456 BFGS: 7 15:34:58 -0.049138 0.104191 BFGS: 8 15:34:58 -0.055862 0.120228 BFGS: 9 15:34:58 -0.063742 0.138961 BFGS: 10 15:34:58 -0.073001 0.160859 BFGS: 11 15:34:58 -0.083909 0.186479 BFGS: 12 15:34:58 -0.096795 0.216486 BFGS: 13 15:34:58 -0.112068 0.251676 BFGS: 14 15:34:58 -0.130228 0.293005 BFGS: 15 15:34:58 -0.151899 0.341621 BFGS: 16 15:34:58 -0.177854 0.398907 BFGS: 17 15:34:58 -0.209059 0.466525 BFGS: 18 15:34:58 -0.246722 0.546469 BFGS: 19 15:34:58 -0.292350 0.641120 BFGS: 20 15:34:58 -0.347827 0.753302 BFGS: 21 15:34:58 -0.415492 0.886317 BFGS: 22 15:34:58 -0.498237 1.043965 BFGS: 23 15:34:58 -0.599598 1.230494 BFGS: 24 15:34:58 -0.723834 1.450473 BFGS: 25 15:34:58 -0.875976 1.708527 BFGS: 26 15:34:58 -1.061811 2.008886 BFGS: 27 15:34:58 -1.287764 2.354724 BFGS: 28 15:34:58 -1.560666 2.747273 BFGS: 29 15:34:58 -1.887378 3.184736 BFGS: 30 15:34:58 -2.274285 3.661079 BFGS: 31 15:34:58 -2.726680 4.164772 BFGS: 32 15:34:58 -3.248067 4.677522 BFGS: 33 15:34:58 -3.839351 5.172995 BFGS: 34 15:34:58 -4.497907 5.615472 BFGS: 35 15:34:58 -5.216440 5.958361 BFGS: 36 15:34:58 -5.981581 6.142429 BFGS: 37 15:34:58 -6.772154 6.093416 BFGS: 38 15:34:58 -7.558563 5.716657 BFGS: 39 15:34:58 -8.294747 4.889529 BFGS: 40 15:34:58 -8.911036 3.448267 BFGS: 41 15:34:58 -9.298040 1.147296 BFGS: 42 15:34:58 -9.344856 0.772254 BFGS: 43 15:34:58 -9.352161 0.233839 BFGS: 44 15:34:58 -9.354237 0.201535 BFGS: 45 15:34:58 -9.373540 0.158720 BFGS: 46 15:34:58 -9.390979 0.133175 BFGS: 47 15:34:58 -9.406019 0.133352 BFGS: 48 15:34:58 -9.418479 0.188325 BFGS: 49 15:34:58 -9.428591 0.240374 BFGS: 50 15:34:58 -9.436772 0.281374 BFGS: 51 15:34:58 -9.443489 0.306114 BFGS: 52 15:34:58 -9.449178 0.311495 BFGS: 53 15:34:58 -9.454160 0.296964 BFGS: 54 15:34:58 -9.458505 0.255823 BFGS: 55 15:34:58 -9.461801 0.165306 BFGS: 56 15:34:58 -9.464121 0.043804 BFGS: 57 15:34:58 -9.465442 0.029756 BFGS: 58 15:34:58 -9.466660 0.048669 BFGS: 59 15:34:58 -9.467825 0.077469 BFGS: 60 15:34:58 -9.468882 0.120429 BFGS: 61 15:34:59 -9.469820 0.161260 BFGS: 62 15:34:59 -9.470754 0.185267 BFGS: 63 15:34:59 -9.471825 0.178412 BFGS: 64 15:34:59 -9.473002 0.136448 BFGS: 65 15:34:59 -9.473950 0.095755 BFGS: 66 15:34:59 -9.474630 0.081324 BFGS: 67 15:34:59 -9.475217 0.064208 BFGS: 68 15:34:59 -9.475688 0.060166 BFGS: 69 15:34:59 -9.476129 0.038774 BFGS: 70 15:34:59 -9.476423 0.064600 BFGS: 71 15:34:59 -9.476767 0.046194 BFGS: 72 15:34:59 -9.477019 0.054343 BFGS: 73 15:34:59 -9.477281 0.039992 BFGS: 74 15:34:59 -9.477477 0.049808 BFGS: 75 15:34:59 -9.477689 0.033616 BFGS: 76 15:34:59 -9.477838 0.049472 BFGS: 77 15:34:59 -9.478006 0.039818 BFGS: 78 15:34:59 -9.478142 0.042843 BFGS: 79 15:34:59 -9.478285 0.029071 BFGS: 80 15:34:59 -9.478383 0.046348 BFGS: 81 15:34:59 -9.478501 0.037674 BFGS: 82 15:34:59 -9.478599 0.038902 BFGS: 83 15:34:59 -9.478702 0.025660 BFGS: 84 15:34:59 -9.478781 0.044020 BFGS: 85 15:34:59 -9.478805 0.084607 BFGS: 86 15:34:59 -9.478835 0.050410 BFGS: 87 15:34:59 -9.478839 0.038674 BFGS: 88 15:34:59 -9.478842 0.038403 BFGS: 89 15:34:59 -9.478887 0.013870 BFGS: 90 15:34:59 -9.478942 0.006626 BFGS: 91 15:34:59 -9.479007 0.005424 BFGS: 92 15:34:59 -9.479067 0.012765 BFGS: 93 15:34:59 -9.479106 0.041324 BFGS: 94 15:34:59 -9.479129 0.065672 BFGS: 95 15:34:59 -9.479174 0.054414 BFGS: 96 15:34:59 -9.479247 0.029244 BFGS: 97 15:34:59 -9.479286 0.039466 BFGS: 98 15:34:59 -9.479336 0.031774 BFGS: 99 15:34:59 -9.479379 0.029159 BFGS: 100 15:34:59 -9.479423 0.018928 BFGS: 101 15:34:59 -9.479448 0.037587 BFGS: 102 15:34:59 -9.479486 0.033329 BFGS: 103 15:34:59 -9.479523 0.023544 BFGS: 104 15:34:59 -9.479550 0.030857 BFGS: 105 15:34:59 -9.479584 0.017101 BFGS: 106 15:34:59 -9.479604 0.032641 BFGS: 107 15:34:59 -9.479629 0.032468 BFGS: 108 15:34:59 -9.479657 0.021424 BFGS: 109 15:34:59 -9.479676 0.028942 BFGS: 110 15:34:59 -9.479701 0.018901 BFGS: 111 15:34:59 -9.479717 0.027973 BFGS: 112 15:34:59 -9.479737 0.021223 BFGS: 113 15:34:59 -9.479754 0.022425 BFGS: 114 15:34:59 -9.479773 0.009021 BFGS: 115 15:34:59 -9.479783 0.028132 BFGS: 116 15:34:59 -9.479795 0.030944 BFGS: 117 15:34:59 -9.479813 0.017194 BFGS: 118 15:34:59 -9.479823 0.025094 BFGS: 119 15:34:59 -9.479837 0.019181 BFGS: 120 15:34:59 -9.479848 0.017223 BFGS: 121 15:34:59 -9.479859 0.008085 BFGS: 122 15:34:59 -9.479864 0.027829 BFGS: 123 15:34:59 -9.479874 0.025135 BFGS: 124 15:34:59 -9.479886 0.000762 BFGS: 125 15:34:59 -9.479892 0.015014 BFGS: 126 15:34:59 -9.479896 0.027264 BFGS: 127 15:34:59 -9.479903 0.021660 BFGS: 128 15:34:59 -9.479912 0.005496 BFGS: 129 15:34:59 -9.479916 0.020174 BFGS: 130 15:35:00 -9.479922 0.028679 BFGS: 131 15:35:00 -9.479927 0.052206 BFGS: 132 15:35:00 -9.479968 0.008237 BFGS: 133 15:35:00 -9.479990 0.034214 BFGS: 134 15:35:00 -9.479995 0.029447 BFGS: 135 15:35:00 -9.479999 0.014859 BFGS: 136 15:35:00 -9.480000 0.001338 BFGS: 137 15:35:00 -9.480000 0.000068 BFGS: 138 15:35:00 -9.480000 0.000000 BFGS: 139 15:35:00 -9.480000 0.000000 Minimization converged after 139 steps. Maximum force component: 5.1944469272827746e-11 eV/Angstrom Maximum stress component: 2.2223325037421376e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.72668862] [0.66666666 0.33333334 0.22668862] [0.66666666 0.33333334 0.27331138] [0.33333333 0.66666667 0.77331138]] cellpar = Cell([[5.016649542732905, -3.045290911267942e-17, 4.96674200506159e-35], [-2.5083247713664525, 4.344545945890285, 1.000211595725381e-34], [1.943395425331663e-36, 3.715902125739494e-35, 15.89353134140135]]) forces = [[-2.99945479e-43 1.03889817e-42 -5.19444693e-11] [ 1.34971972e-42 9.09020718e-43 -5.19444693e-11] [-1.34971972e-42 -9.09020718e-43 5.19444693e-11] [ 2.99945479e-43 -1.03889817e-42 5.19444693e-11]] stress = [-7.41151538e-44 -7.41151538e-44 -2.22233250e-13 3.03106379e-45 2.24976897e-45 2.91205624e-59] energy per atom = -2.3699999932632414 =============================================== ==== 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 15:35:01 -9.005536 0.936685 BFGS: 1 15:35:01 -9.006111 1.132732 BFGS: 2 15:35:01 -9.026282 0.507085 BFGS: 3 15:35:01 -9.035043 0.431224 BFGS: 4 15:35:01 -9.071576 0.559129 BFGS: 5 15:35:01 -9.105247 0.750498 BFGS: 6 15:35:01 -9.137414 0.831433 BFGS: 7 15:35:01 -9.168082 0.841849 BFGS: 8 15:35:01 -9.196976 0.805778 BFGS: 9 15:35:01 -9.223829 0.740089 BFGS: 10 15:35:01 -9.248492 0.657134 BFGS: 11 15:35:01 -9.270943 0.565752 BFGS: 12 15:35:01 -9.291260 0.472044 BFGS: 13 15:35:01 -9.309581 0.380083 BFGS: 14 15:35:01 -9.326075 0.292500 BFGS: 15 15:35:01 -9.340915 0.210940 BFGS: 16 15:35:01 -9.354271 0.136365 BFGS: 17 15:35:01 -9.366301 0.121740 BFGS: 18 15:35:01 -9.377147 0.124996 BFGS: 19 15:35:01 -9.386938 0.126761 BFGS: 20 15:35:01 -9.395786 0.127162 BFGS: 21 15:35:02 -9.403791 0.126345 BFGS: 22 15:35:02 -9.411039 0.156484 BFGS: 23 15:35:02 -9.417608 0.181930 BFGS: 24 15:35:02 -9.423564 0.201933 BFGS: 25 15:35:02 -9.428967 0.217045 BFGS: 26 15:35:02 -9.433868 0.227827 BFGS: 27 15:35:02 -9.438315 0.234832 BFGS: 28 15:35:02 -9.442348 0.238592 BFGS: 29 15:35:02 -9.446005 0.239614 BFGS: 30 15:35:02 -9.449320 0.238363 BFGS: 31 15:35:02 -9.452323 0.235265 BFGS: 32 15:35:02 -9.455042 0.230694 BFGS: 33 15:35:02 -9.457503 0.224980 BFGS: 34 15:35:02 -9.459728 0.218401 BFGS: 35 15:35:02 -9.461740 0.211191 BFGS: 36 15:35:02 -9.463558 0.203543 BFGS: 37 15:35:02 -9.465200 0.195614 BFGS: 38 15:35:02 -9.466682 0.187529 BFGS: 39 15:35:02 -9.468018 0.179386 BFGS: 40 15:35:02 -9.469224 0.171264 BFGS: 41 15:35:02 -9.470311 0.163222 BFGS: 42 15:35:02 -9.471291 0.155309 BFGS: 43 15:35:02 -9.472173 0.147560 BFGS: 44 15:35:02 -9.472968 0.140003 BFGS: 45 15:35:02 -9.473683 0.132659 BFGS: 46 15:35:02 -9.474327 0.125544 BFGS: 47 15:35:02 -9.474907 0.118670 BFGS: 48 15:35:02 -9.475428 0.112043 BFGS: 49 15:35:02 -9.475897 0.105669 BFGS: 50 15:35:02 -9.476318 0.099550 BFGS: 51 15:35:02 -9.476697 0.093687 BFGS: 52 15:35:02 -9.477037 0.088079 BFGS: 53 15:35:02 -9.477343 0.082723 BFGS: 54 15:35:02 -9.477617 0.077616 BFGS: 55 15:35:02 -9.477864 0.072754 BFGS: 56 15:35:02 -9.478085 0.068131 BFGS: 57 15:35:02 -9.478284 0.063741 BFGS: 58 15:35:02 -9.478462 0.059579 BFGS: 59 15:35:02 -9.478622 0.055637 BFGS: 60 15:35:02 -9.478766 0.051910 BFGS: 61 15:35:02 -9.478895 0.048389 BFGS: 62 15:35:02 -9.479010 0.045067 BFGS: 63 15:35:02 -9.479114 0.041937 BFGS: 64 15:35:02 -9.479206 0.038990 BFGS: 65 15:35:02 -9.479289 0.036221 BFGS: 66 15:35:02 -9.479364 0.033620 BFGS: 67 15:35:02 -9.479431 0.031182 BFGS: 68 15:35:02 -9.479491 0.028894 BFGS: 69 15:35:02 -9.479544 0.026765 BFGS: 70 15:35:02 -9.479592 0.024726 BFGS: 71 15:35:03 -9.479635 0.023029 BFGS: 72 15:35:03 -9.479674 0.020485 BFGS: 73 15:35:03 -9.479707 0.023073 BFGS: 74 15:35:03 -9.479740 0.002539 BFGS: 75 15:35:03 -9.479765 0.025703 BFGS: 76 15:35:03 -9.479788 0.032803 BFGS: 77 15:35:03 -9.479809 0.036378 BFGS: 78 15:35:03 -9.479829 0.037249 BFGS: 79 15:35:03 -9.479847 0.035731 BFGS: 80 15:35:03 -9.479863 0.032699 BFGS: 81 15:35:03 -9.479878 0.029308 BFGS: 82 15:35:03 -9.479892 0.025999 BFGS: 83 15:35:03 -9.479903 0.022921 BFGS: 84 15:35:03 -9.479914 0.020161 BFGS: 85 15:35:03 -9.479923 0.017642 BFGS: 86 15:35:03 -9.479931 0.015653 BFGS: 87 15:35:03 -9.479939 0.012743 BFGS: 88 15:35:03 -9.479945 0.017375 BFGS: 89 15:35:03 -9.479952 0.000959 BFGS: 90 15:35:03 -9.479956 0.013141 BFGS: 91 15:35:03 -9.479961 0.021676 BFGS: 92 15:35:03 -9.479974 0.011338 BFGS: 93 15:35:03 -9.479996 0.015239 BFGS: 94 15:35:03 -9.479999 0.022531 BFGS: 95 15:35:03 -9.480000 0.007228 BFGS: 96 15:35:03 -9.480000 0.000005 BFGS: 97 15:35:03 -9.480000 0.000000 Minimization converged after 97 steps. Maximum force component: 4.73196107870304e-10 eV/Angstrom Maximum stress component: 2.8284144461972696e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.70962094] [0.66666666 0.33333334 0.20962094] [0.66666666 0.33333334 0.29037906] [0.33333333 0.66666667 0.79037906]] cellpar = Cell([[5.5858827833677, -4.079857699340283e-17, -1.8905468932817758e-35], [-2.79294139168385, 4.837516392958558, -7.073787626072808e-35], [-1.2772306155201744e-35, -5.859246509010274e-35, 9.175550591837673]]) forces = [[ 4.00833304e-42 6.94451729e-42 -4.73196108e-10] [ 4.67627876e-42 5.78760136e-42 -4.73196108e-10] [-4.67627876e-42 -5.78760136e-42 4.73196108e-10] [-4.00833304e-42 -6.94451729e-42 4.73196108e-10]] stress = [-6.79497781e-43 -6.79497781e-43 -2.82841445e-12 -4.84227988e-44 9.36276118e-45 -3.93159848e-59] energy per atom = -2.3699999932632387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1